Publish curated RAP benchmark dataset release (part 27)

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+{"id": "2307.06979", "date": "2023-07-13", "title": "Tackling Fake News in Bengali: Unraveling the Impact of Summarization vs. Augmentation on Pre-trained Language Models", "abstract": "With the rise of social media and online news sources, fake news has become a significant issue globally. However, the detection of fake news in low resource languages like Bengali has received limited attention in research. In this paper, we propose a methodology consisting of four distinct approaches to classify fake news articles in Bengali using summarization and augmentation techniques with five pre-trained language models. Our approach includes translating English news articles and using augmentation techniques to curb the deficit of fake news articles. Our research also focused on summarizing the news to tackle the token length limitation of BERT based models. Through extensive experimentation and rigorous evaluation, we show the effectiveness of summarization and augmentation in the case of Bengali fake news detection. We evaluated our models using three separate test datasets. The BanglaBERT Base model, when combined with augmentation techniques, achieved an impressive accuracy of 96% on the first test dataset. On the second test dataset, the BanglaBERT model, trained with summarized augmented news articles achieved 97% accuracy. Lastly, the mBERT Base model achieved an accuracy of 86% on the third test dataset which was reserved for generalization performance evaluation. The datasets and implementations are available at https://github.com/arman-sakif/Bengali-Fake-News-Detection", "categories": ["cs.CL"]}
+{"id": "2307.09296", "date": "2023-07-18", "title": "Rumor Detection with Diverse Counterfactual Evidence", "abstract": "The growth in social media has exacerbated the threat of fake news to individuals and communities. This draws increasing attention to developing efficient and timely rumor detection methods. The prevailing approaches resort to graph neural networks (GNNs) to exploit the post-propagation patterns of the rumor-spreading process. However, these methods lack inherent interpretation of rumor detection due to the black-box nature of GNNs. Moreover, these methods suffer from less robust results as they employ all the propagation patterns for rumor detection. In this paper, we address the above issues with the proposed Diverse Counterfactual Evidence framework for Rumor Detection (DCE-RD). Our intuition is to exploit the diverse counterfactual evidence of an event graph to serve as multi-view interpretations, which are further aggregated for robust rumor detection results. Specifically, our method first designs a subgraph generation strategy to efficiently generate different subgraphs of the event graph. We constrain the removal of these subgraphs to cause the change in rumor detection results. Thus, these subgraphs naturally serve as counterfactual evidence for rumor detection. To achieve multi-view interpretation, we design a diversity loss inspired by Determinantal Point Processes (DPP) to encourage diversity among the counterfactual evidence. A GNN-based rumor detection model further aggregates the diverse counterfactual evidence discovered by the proposed DCE-RD to achieve interpretable and robust rumor detection results. Extensive experiments on two real-world datasets show the superior performance of our method. Our code is available at https://github.com/Vicinity111/DCE-RD.", "categories": ["cs.AI"]}
+{"id": "2307.10475", "date": "2023-07-19", "title": "Findings of Factify 2: Multimodal Fake News Detection", "abstract": "With social media usage growing exponentially in the past few years, fake news has also become extremely prevalent. The detrimental impact of fake news emphasizes the need for research focused on automating the detection of false information and verifying its accuracy. In this work, we present the outcome of the Factify 2 shared task, which provides a multi-modal fact verification and satire news dataset, as part of the DeFactify 2 workshop at AAAI'23. The data calls for a comparison based approach to the task by pairing social media claims with supporting documents, with both text and image, divided into 5 classes based on multi-modal relations. In the second iteration of this task we had over 60 participants and 9 final test-set submissions. The best performances came from the use of DeBERTa for text and Swinv2 and CLIP for image. The highest F1 score averaged for all five classes was 81.82%.", "categories": ["cs.CL", "cs.CV"]}
+{"id": "2307.12332", "date": "2023-07-23", "title": "X-CapsNet For Fake News Detection", "abstract": "News consumption has significantly increased with the growing popularity and use of web-based forums and social media. This sets the stage for misinforming and confusing people. To help reduce the impact of misinformation on users' potential health-related decisions and other intents, it is desired to have machine learning models to detect and combat fake news automatically. This paper proposes a novel transformer-based model using Capsule neural Networks(CapsNet) called X-CapsNet. This model includes a CapsNet with dynamic routing algorithm paralyzed with a size-based classifier for detecting short and long fake news statements. We use two size-based classifiers, a Deep Convolutional Neural Network (DCNN) for detecting long fake news statements and a Multi-Layer Perceptron (MLP) for detecting short news statements. To resolve the problem of representing short news statements, we use indirect features of news created by concatenating the vector of news speaker profiles and a vector of polarity, sentiment, and counting words of news statements. For evaluating the proposed architecture, we use the Covid-19 and the Liar datasets. The results in terms of the F1-score for the Covid-19 dataset and accuracy for the Liar dataset show that models perform better than the state-of-the-art baselines.", "categories": ["cs.CL"]}
+{"id": "2307.12639", "date": "2023-07-24", "title": "Fake News Detection Through Graph-based Neural Networks: A Survey", "abstract": "The popularity of online social networks has enabled rapid dissemination of information. People now can share and consume information much more rapidly than ever before. However, low-quality and/or accidentally/deliberately fake information can also spread rapidly. This can lead to considerable and negative impacts on society. Identifying, labelling and debunking online misinformation as early as possible has become an increasingly urgent problem. Many methods have been proposed to detect fake news including many deep learning and graph-based approaches. In recent years, graph-based methods have yielded strong results, as they can closely model the social context and propagation process of online news. In this paper, we present a systematic review of fake news detection studies based on graph-based and deep learning-based techniques. We classify existing graph-based methods into knowledge-driven methods, propagation-based methods, and heterogeneous social context-based methods, depending on how a graph structure is constructed to model news related information flows. We further discuss the challenges and open problems in graph-based fake news detection and identify future research directions.", "categories": ["cs.CL", "cs.LG"]}
+{"id": "2308.02068", "date": "2023-08-03", "title": "Specious Sites: Tracking the Spread and Sway of Spurious News Stories at Scale", "abstract": "Misinformation, propaganda, and outright lies proliferate on the web, with some narratives having dangerous real-world consequences on public health, elections, and individual safety. However, despite the impact of misinformation, the research community largely lacks automated and programmatic approaches for tracking news narratives across online platforms. In this work, utilizing daily scrapes of 1,334 unreliable news websites, the large-language model MPNet, and DP-Means clustering, we introduce a system to automatically identify and track the narratives spread within online ecosystems. Identifying 52,036 narratives on these 1,334 websites, we describe the most prevalent narratives spread in 2022 and identify the most influential websites that originate and amplify narratives. Finally, we show how our system can be utilized to detect new narratives originating from unreliable news websites and to aid fact-checkers in more quickly addressing misinformation. We release code and data at https://github.com/hanshanley/specious-sites.", "categories": ["cs.LG"]}
+{"id": "2308.02185", "date": "2023-08-04", "title": "From Fake to Hyperpartisan News Detection Using Domain Adaptation", "abstract": "Unsupervised Domain Adaptation (UDA) is a popular technique that aims to reduce the domain shift between two data distributions. It was successfully applied in computer vision and natural language processing. In the current work, we explore the effects of various unsupervised domain adaptation techniques between two text classification tasks: fake and hyperpartisan news detection. We investigate the knowledge transfer from fake to hyperpartisan news detection without involving target labels during training. Thus, we evaluate UDA, cluster alignment with a teacher, and cross-domain contrastive learning. Extensive experiments show that these techniques improve performance, while including data augmentation further enhances the results. In addition, we combine clustering and topic modeling algorithms with UDA, resulting in improved performances compared to the initial UDA setup.", "categories": ["cs.CL"]}
+{"id": "2308.02727", "date": "2023-08-04", "title": "How Good Are SOTA Fake News Detectors", "abstract": "Automatic fake news detection with machine learning can prevent the dissemination of false statements before they gain many views. Several datasets labeling statements as legitimate or false have been created since the 2016 United States presidential election for the prospect of training machine learning models. We evaluate the robustness of both traditional and deep state-of-the-art models to gauge how well they may perform in the real world. We find that traditional models tend to generalize better to data outside the distribution it was trained on compared to more recently-developed large language models, though the best model to use may depend on the specific task at hand.", "categories": ["cs.CL"]}
+{"id": "2310.07078", "date": "2023-08-05", "title": "Auditing and Robustifying COVID-19 Misinformation Datasets via Anticontent Sampling", "abstract": "This paper makes two key contributions. First, it argues that highly specialized rare content classifiers trained on small data typically have limited exposure to the richness and topical diversity of the negative class (dubbed anticontent) as observed in the wild. As a result, these classifiers' strong performance observed on the test set may not translate into real-world settings. In the context of COVID-19 misinformation detection, we conduct an in-the-wild audit of multiple datasets and demonstrate that models trained with several prominently cited recent datasets are vulnerable to anticontent when evaluated in the wild. Second, we present a novel active learning pipeline that requires zero manual annotation and iteratively augments the training data with challenging anticontent, robustifying these classifiers.", "categories": ["cs.AI", "cs.CL", "cs.LG"]}
+{"id": "2308.04950", "date": "2023-08-09", "title": "Performance Analysis of Transformer Based Models (BERT, ALBERT and RoBERTa) in Fake News Detection", "abstract": "Fake news is fake material in a news media format but is not processed properly by news agencies. The fake material can provoke or defame significant entities or individuals or potentially even for the personal interests of the creators, causing problems for society. Distinguishing fake news and real news is challenging due to limited of domain knowledge and time constraints. According to the survey, the top three areas most exposed to hoaxes and misinformation by residents are in Banten, DKI Jakarta and West Java. The model of transformers is referring to an approach in the field of artificial intelligence (AI) in natural language processing utilizing the deep learning architectures. Transformers exercise a powerful attention mechanism to process text in parallel and produce rich and contextual word representations. A previous study indicates a superior performance of a transformer model known as BERT over and above non transformer approach. However, some studies suggest the performance can be improved with the use of improved BERT models known as ALBERT and RoBERTa. However, the modified BERT models are not well explored for detecting fake news in Bahasa Indonesia. In this research, we explore those transformer models and found that ALBERT outperformed other models with 87.6% accuracy, 86.9% precision, 86.9% F1-score, and 174.5 run-time (s/epoch) respectively. Source code available at: https://github.com/Shafna81/fakenewsdetection.git", "categories": ["cs.CL", "cs.LG"]}
+{"id": "2308.07973", "date": "2023-08-15", "title": "\"Beware of deception\": Detecting Half-Truth and Debunking it through Controlled Claim Editing", "abstract": "The prevalence of half-truths, which are statements containing some truth but that are ultimately deceptive, has risen with the increasing use of the internet. To help combat this problem, we have created a comprehensive pipeline consisting of a half-truth detection model and a claim editing model. Our approach utilizes the T5 model for controlled claim editing; \"controlled\" here means precise adjustments to select parts of a claim. Our methodology achieves an average BLEU score of 0.88 (on a scale of 0-1) and a disinfo-debunk score of 85% on edited claims. Significantly, our T5-based approach outperforms other Language Models such as GPT2, RoBERTa, PEGASUS, and Tailor, with average improvements of 82%, 57%, 42%, and 23% in disinfo-debunk scores, respectively. By extending the LIAR PLUS dataset, we achieve an F1 score of 82% for the half-truth detection model, setting a new benchmark in the field. While previous attempts have been made at half-truth detection, our approach is, to the best of our knowledge, the first to attempt to debunk half-truths.", "categories": ["cs.CL"]}
+{"id": "2308.12215", "date": "2023-08-23", "title": "SoK: Machine Learning for Misinformation Detection", "abstract": "We examine the disconnect between scholarship and practice in applying machine learning to trust and safety problems, using misinformation detection as a case study. We survey literature on automated detection of misinformation across a corpus of 248 well-cited papers in the field. We then examine subsets of papers for data and code availability, design missteps, reproducibility, and generalizability. Our paper corpus includes published work in security, natural language processing, and computational social science. Across these disparate disciplines, we identify common errors in dataset and method design. In general, detection tasks are often meaningfully distinct from the challenges that online services actually face. Datasets and model evaluation are often non-representative of real-world contexts, and evaluation frequently is not independent of model training. We demonstrate the limitations of current detection methods in a series of three representative replication studies. Based on the results of these analyses and our literature survey, we conclude that the current state-of-the-art in fully-automated misinformation detection has limited efficacy in detecting human-generated misinformation. We offer recommendations for evaluating applications of machine learning to trust and safety problems and recommend future directions for research.", "categories": ["cs.CL", "cs.LG"]}
+{"id": "2309.00639", "date": "2023-08-25", "title": "Misinformation Concierge: A Proof-of-Concept with Curated Twitter Dataset on COVID-19 Vaccination", "abstract": "We demonstrate the Misinformation Concierge, a proof-of-concept that provides actionable intelligence on misinformation prevalent in social media. Specifically, it uses language processing and machine learning tools to identify subtopics of discourse and discern non/misleading posts; presents statistical reports for policy-makers to understand the big picture of prevalent misinformation in a timely manner; and recommends rebuttal messages for specific pieces of misinformation, identified from within the corpus of data - providing means to intervene and counter misinformation promptly. The Misinformation Concierge proof-of-concept using a curated dataset is accessible at: https://demo-frontend-uy34.onrender.com/", "categories": ["cs.CL"]}
+{"id": "2308.16328", "date": "2023-08-30", "title": "Debunking Disinformation: Revolutionizing Truth with NLP in Fake News Detection", "abstract": "The Internet and social media have altered how individuals access news in the age of instantaneous information distribution. While this development has increased access to information, it has also created a significant problem: the spread of fake news and information. Fake news is rapidly spreading on digital platforms, which has a negative impact on the media ecosystem, public opinion, decision-making, and social cohesion. Natural Language Processing(NLP), which offers a variety of approaches to identify content as authentic, has emerged as a potent weapon in the growing war against disinformation. This paper takes an in-depth look at how NLP technology can be used to detect fake news and reveals the challenges and opportunities it presents.", "categories": ["cs.AI"]}
+{"id": "2309.04704", "date": "2023-09-09", "title": "Analysis of Disinformation and Fake News Detection Using Fine-Tuned Large Language Model", "abstract": "The paper considers the possibility of fine-tuning Llama 2 large language model (LLM) for the disinformation analysis and fake news detection. For fine-tuning, the PEFT/LoRA based approach was used. In the study, the model was fine-tuned for the following tasks: analysing a text on revealing disinformation and propaganda narratives, fact checking, fake news detection, manipulation analytics, extracting named entities with their sentiments. The obtained results show that the fine-tuned Llama 2 model can perform a deep analysis of texts and reveal complex styles and narratives. Extracted sentiments for named entities can be considered as predictive features in supervised machine learning models.", "categories": ["cs.AI", "cs.CL", "cs.LG"]}
+{"id": "2309.07384", "date": "2023-09-14", "title": "An Interactive Framework for Profiling News Media Sources", "abstract": "The recent rise of social media has led to the spread of large amounts of fake and biased news, content published with the intent to sway beliefs. While detecting and profiling the sources that spread this news is important to maintain a healthy society, it is challenging for automated systems. In this paper, we propose an interactive framework for news media profiling. It combines the strengths of graph based news media profiling models, Pre-trained Large Language Models, and human insight to characterize the social context on social media. Experimental results show that with as little as 5 human interactions, our framework can rapidly detect fake and biased news media, even in the most challenging settings of emerging news events, where test data is unseen.", "categories": ["cs.CL"]}
+{"id": "2309.08674", "date": "2023-09-15", "title": "Fake News Detectors are Biased against Texts Generated by Large Language Models", "abstract": "The spread of fake news has emerged as a critical challenge, undermining trust and posing threats to society. In the era of Large Language Models (LLMs), the capability to generate believable fake content has intensified these concerns. In this study, we present a novel paradigm to evaluate fake news detectors in scenarios involving both human-written and LLM-generated misinformation. Intriguingly, our findings reveal a significant bias in many existing detectors: they are more prone to flagging LLM-generated content as fake news while often misclassifying human-written fake news as genuine. This unexpected bias appears to arise from distinct linguistic patterns inherent to LLM outputs. To address this, we introduce a mitigation strategy that leverages adversarial training with LLM-paraphrased genuine news. The resulting model yielded marked improvements in detection accuracy for both human and LLM-generated news. To further catalyze research in this domain, we release two comprehensive datasets, \\texttt{GossipCop++} and \\texttt{PolitiFact++}, thus amalgamating human-validated articles with LLM-generated fake and real news.", "categories": ["cs.AI", "cs.CL"]}
+{"id": "2309.09071", "date": "2023-09-16", "title": "RMDM: A Multilabel Fakenews Dataset for Vietnamese Evidence Verification", "abstract": "In this study, we present a novel and challenging multilabel Vietnamese dataset (RMDM) designed to assess the performance of large language models (LLMs), in verifying electronic information related to legal contexts, focusing on fake news as potential input for electronic evidence. The RMDM dataset comprises four labels: real, mis, dis, and mal, representing real information, misinformation, disinformation, and mal-information, respectively. By including these diverse labels, RMDM captures the complexities of differing fake news categories and offers insights into the abilities of different language models to handle various types of information that could be part of electronic evidence. The dataset consists of a total of 1,556 samples, with 389 samples for each label. Preliminary tests on the dataset using GPT-based and BERT-based models reveal variations in the models' performance across different labels, indicating that the dataset effectively challenges the ability of various language models to verify the authenticity of such information. Our findings suggest that verifying electronic information related to legal contexts, including fake news, remains a difficult problem for language models, warranting further attention from the research community to advance toward more reliable AI models for potential legal applications.", "categories": ["cs.AI", "cs.CL"]}
+{"id": "2309.13069", "date": "2023-09-18", "title": "Machine Learning Technique Based Fake News Detection", "abstract": "False news has received attention from both the general public and the scholarly world. Such false information has the ability to affect public perception, giving nefarious groups the chance to influence the results of public events like elections. Anyone can share fake news or facts about anyone or anything for their personal gain or to cause someone trouble. Also, information varies depending on the part of the world it is shared on. Thus, in this paper, we have trained a model to classify fake and true news by utilizing the 1876 news data from our collected dataset. We have preprocessed the data to get clean and filtered texts by following the Natural Language Processing approaches. Our research conducts 3 popular Machine Learning (Stochastic gradient descent, Na\\\"ive Bayes, Logistic Regression,) and 2 Deep Learning (Long-Short Term Memory, ASGD Weight-Dropped LSTM, or AWD-LSTM) algorithms. After we have found our best Naive Bayes classifier with 56% accuracy and an F1-macro score of an average of 32%.", "categories": ["cs.CL", "cs.LG"]}
+{"id": "2309.11052", "date": "2023-09-20", "title": "fakenewsbr: A Fake News Detection Platform for Brazilian Portuguese", "abstract": "The proliferation of fake news has become a significant concern in recent times due to its potential to spread misinformation and manipulate public opinion. This paper presents a comprehensive study on detecting fake news in Brazilian Portuguese, focusing on journalistic-type news. We propose a machine learning-based approach that leverages natural language processing techniques, including TF-IDF and Word2Vec, to extract features from textual data. We evaluate the performance of various classification algorithms, such as logistic regression, support vector machine, random forest, AdaBoost, and LightGBM, on a dataset containing both true and fake news articles. The proposed approach achieves high accuracy and F1-Score, demonstrating its effectiveness in identifying fake news. Additionally, we developed a user-friendly web platform, fakenewsbr.com, to facilitate the verification of news articles' veracity. Our platform provides real-time analysis, allowing users to assess the likelihood of fake news articles. Through empirical analysis and comparative studies, we demonstrate the potential of our approach to contribute to the fight against the spread of fake news and promote more informed media consumption.", "categories": ["cs.CL", "cs.LG"]}
+{"id": "2309.12247", "date": "2023-09-21", "title": "Bad Actor, Good Advisor: Exploring the Role of Large Language Models in Fake News Detection", "abstract": "Detecting fake news requires both a delicate sense of diverse clues and a profound understanding of the real-world background, which remains challenging for detectors based on small language models (SLMs) due to their knowledge and capability limitations. Recent advances in large language models (LLMs) have shown remarkable performance in various tasks, but whether and how LLMs could help with fake news detection remains underexplored. In this paper, we investigate the potential of LLMs in fake news detection. First, we conduct an empirical study and find that a sophisticated LLM such as GPT 3.5 could generally expose fake news and provide desirable multi-perspective rationales but still underperforms the basic SLM, fine-tuned BERT. Our subsequent analysis attributes such a gap to the LLM's inability to select and integrate rationales properly to conclude. Based on these findings, we propose that current LLMs may not substitute fine-tuned SLMs in fake news detection but can be a good advisor for SLMs by providing multi-perspective instructive rationales. To instantiate this proposal, we design an adaptive rationale guidance network for fake news detection (ARG), in which SLMs selectively acquire insights on news analysis from the LLMs' rationales. We further derive a rationale-free version of ARG by distillation, namely ARG-D, which services cost-sensitive scenarios without querying LLMs. Experiments on two real-world datasets demonstrate that ARG and ARG-D outperform three types of baseline methods, including SLM-based, LLM-based, and combinations of small and large language models.", "categories": ["cs.AI", "cs.CL"]}
+{"id": "2309.13788", "date": "2023-09-25", "title": "Can LLM-Generated Misinformation Be Detected?", "abstract": "The advent of Large Language Models (LLMs) has made a transformative impact. However, the potential that LLMs such as ChatGPT can be exploited to generate misinformation has posed a serious concern to online safety and public trust. A fundamental research question is: will LLM-generated misinformation cause more harm than human-written misinformation? We propose to tackle this question from the perspective of detection difficulty. We first build a taxonomy of LLM-generated misinformation. Then we categorize and validate the potential real-world methods for generating misinformation with LLMs. Then, through extensive empirical investigation, we discover that LLM-generated misinformation can be harder to detect for humans and detectors compared to human-written misinformation with the same semantics, which suggests it can have more deceptive styles and potentially cause more harm. We also discuss the implications of our discovery on combating misinformation in the age of LLMs and the countermeasures.", "categories": ["cs.AI", "cs.CL", "cs.LG"]}
+{"id": "2309.14203", "date": "2023-09-25", "title": "Detecting and Grounding Multi-Modal Media Manipulation and Beyond", "abstract": "Misinformation has become a pressing issue. Fake media, in both visual and textual forms, is widespread on the web. While various deepfake detection and text fake news detection methods have been proposed, they are only designed for single-modality forgery based on binary classification, let alone analyzing and reasoning subtle forgery traces across different modalities. In this paper, we highlight a new research problem for multi-modal fake media, namely Detecting and Grounding Multi-Modal Media Manipulation (DGM^4). DGM^4 aims to not only detect the authenticity of multi-modal media, but also ground the manipulated content, which requires deeper reasoning of multi-modal media manipulation. To support a large-scale investigation, we construct the first DGM^4 dataset, where image-text pairs are manipulated by various approaches, with rich annotation of diverse manipulations. Moreover, we propose a novel HierArchical Multi-modal Manipulation rEasoning tRansformer (HAMMER) to fully capture the fine-grained interaction between different modalities. HAMMER performs 1) manipulation-aware contrastive learning between two uni-modal encoders as shallow manipulation reasoning, and 2) modality-aware cross-attention by multi-modal aggregator as deep manipulation reasoning. Dedicated manipulation detection and grounding heads are integrated from shallow to deep levels based on the interacted multi-modal information. To exploit more fine-grained contrastive learning for cross-modal semantic alignment, we further integrate Manipulation-Aware Contrastive Loss with Local View and construct a more advanced model HAMMER++. Finally, we build an extensive benchmark and set up rigorous evaluation metrics for this new research problem. Comprehensive experiments demonstrate the superiority of HAMMER and HAMMER++.", "categories": ["cs.CV"]}
+{"id": "2309.15847", "date": "2023-09-25", "title": "Disinformation Detection: An Evolving Challenge in the Age of LLMs", "abstract": "The advent of generative Large Language Models (LLMs) such as ChatGPT has catalyzed transformative advancements across multiple domains. However, alongside these advancements, they have also introduced potential threats. One critical concern is the misuse of LLMs by disinformation spreaders, leveraging these models to generate highly persuasive yet misleading content that challenges the disinformation detection system. This work aims to address this issue by answering three research questions: (1) To what extent can the current disinformation detection technique reliably detect LLM-generated disinformation? (2) If traditional techniques prove less effective, can LLMs themself be exploited to serve as a robust defense against advanced disinformation? and, (3) Should both these strategies falter, what novel approaches can be proposed to counter this burgeoning threat effectively? A holistic exploration for the formation and detection of disinformation is conducted to foster this line of research.", "categories": ["cs.AI", "cs.CL"]}
+{"id": "2309.14966", "date": "2023-09-26", "title": "Interactively Learning Social Media Representations Improves News Source Factuality Detection", "abstract": "The rise of social media has enabled the widespread propagation of fake news, text that is published with an intent to spread misinformation and sway beliefs. Rapidly detecting fake news, especially as new events arise, is important to prevent misinformation. While prior works have tackled this problem using supervised learning systems, automatedly modeling the complexities of the social media landscape that enables the spread of fake news is challenging. On the contrary, having humans fact check all news is not scalable. Thus, in this paper, we propose to approach this problem interactively, where humans can interact to help an automated system learn a better social media representation quality. On real world events, our experiments show performance improvements in detecting factuality of news sources, even after few human interactions.", "categories": ["cs.AI", "cs.CL"]}
+{"id": "2309.16424", "date": "2023-09-28", "title": "Prompt-and-Align: Prompt-Based Social Alignment for Few-Shot Fake News Detection", "abstract": "Despite considerable advances in automated fake news detection, due to the timely nature of news, it remains a critical open question how to effectively predict the veracity of news articles based on limited fact-checks. Existing approaches typically follow a \"Train-from-Scratch\" paradigm, which is fundamentally bounded by the availability of large-scale annotated data. While expressive pre-trained language models (PLMs) have been adapted in a \"Pre-Train-and-Fine-Tune\" manner, the inconsistency between pre-training and downstream objectives also requires costly task-specific supervision. In this paper, we propose \"Prompt-and-Align\" (P&A), a novel prompt-based paradigm for few-shot fake news detection that jointly leverages the pre-trained knowledge in PLMs and the social context topology. Our approach mitigates label scarcity by wrapping the news article in a task-related textual prompt, which is then processed by the PLM to directly elicit task-specific knowledge. To supplement the PLM with social context without inducing additional training overheads, motivated by empirical observation on user veracity consistency (i.e., social users tend to consume news of the same veracity type), we further construct a news proximity graph among news articles to capture the veracity-consistent signals in shared readerships, and align the prompting predictions along the graph edges in a confidence-informed manner. Extensive experiments on three real-world benchmarks demonstrate that P&A sets new states-of-the-art for few-shot fake news detection performance by significant margins.", "categories": ["cs.AI", "cs.CL"]}
+{"id": "2310.02568", "date": "2023-10-04", "title": "Stand for Something or Fall for Everything: Predict Misinformation Spread with Stance-Aware Graph Neural Networks", "abstract": "Although pervasive spread of misinformation on social media platforms has become a pressing challenge, existing platform interventions have shown limited success in curbing its dissemination. In this study, we propose a stance-aware graph neural network (stance-aware GNN) that leverages users' stances to proactively predict misinformation spread. As different user stances can form unique echo chambers, we customize four information passing paths in stance-aware GNN, while the trainable attention weights provide explainability by highlighting each structure's importance. Evaluated on a real-world dataset, stance-aware GNN outperforms benchmarks by 32.65% and exceeds advanced GNNs without user stance by over 4.69%. Furthermore, the attention weights indicate that users' opposition stances have a higher impact on their neighbors' behaviors than supportive ones, which function as social correction to halt misinformation propagation. Overall, our study provides an effective predictive model for platforms to combat misinformation, and highlights the impact of user stances in the misinformation propagation.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2310.04237", "date": "2023-10-06", "title": "Written and spoken corpus of real and fake social media postings about COVID-19", "abstract": "This study investigates the linguistic traits of fake news and real news. There are two parts to this study: text data and speech data. The text data for this study consisted of 6420 COVID-19 related tweets re-filtered from Patwa et al. (2021). After cleaning, the dataset contained 3049 tweets, with 2161 labeled as 'real' and 888 as 'fake'. The speech data for this study was collected from TikTok, focusing on COVID-19 related videos. Research assistants fact-checked each video's content using credible sources and labeled them as 'Real', 'Fake', or 'Questionable', resulting in a dataset of 91 real entries and 109 fake entries from 200 TikTok videos with a total word count of 53,710 words. The data was analysed using the Linguistic Inquiry and Word Count (LIWC) software to detect patterns in linguistic data. The results indicate a set of linguistic features that distinguish fake news from real news in both written and speech data. This offers valuable insights into the role of language in shaping trust, social media interactions, and the propagation of fake news.", "categories": ["cs.CL"]}
+{"id": "2310.05046", "date": "2023-10-08", "title": "FakeGPT: Fake News Generation, Explanation and Detection of Large Language Models", "abstract": "The rampant spread of fake news has adversely affected society, resulting in extensive research on curbing its spread. As a notable milestone in large language models (LLMs), ChatGPT has gained significant attention due to its exceptional natural language processing capabilities. In this study, we present a thorough exploration of ChatGPT's proficiency in generating, explaining, and detecting fake news as follows. Generation -- We employ four prompt methods to generate fake news samples and prove the high quality of these samples through both self-assessment and human evaluation. Explanation -- We obtain nine features to characterize fake news based on ChatGPT's explanations and analyze the distribution of these factors across multiple public datasets. Detection -- We examine ChatGPT's capacity to identify fake news. We explore its detection consistency and then propose a reason-aware prompt method to improve its performance. Although our experiments demonstrate that ChatGPT shows commendable performance in detecting fake news, there is still room for its improvement. Consequently, we further probe into the potential extra information that could bolster its effectiveness in detecting fake news.", "categories": ["cs.CL"]}
+{"id": "2310.07668", "date": "2023-10-11", "title": "GRaMuFeN: Graph-based Multi-modal Fake News Detection in Social Media", "abstract": "The proliferation of social media platforms such as Twitter, Instagram, and Weibo has significantly enhanced the dissemination of false information. This phenomenon grants both individuals and governmental entities the ability to shape public opinions, highlighting the need for deploying effective detection methods. In this paper, we propose GraMuFeN, a model designed to detect fake content by analyzing both the textual and image content of news. GraMuFeN comprises two primary components: a text encoder and an image encoder. For textual analysis, GraMuFeN treats each text as a graph and employs a Graph Convolutional Neural Network (GCN) as the text encoder. Additionally, the pre-trained ResNet-152, as a Convolutional Neural Network (CNN), has been utilized as the image encoder. By integrating the outputs from these two encoders and implementing a contrastive similarity loss function, GraMuFeN achieves remarkable results. Extensive evaluations conducted on two publicly available benchmark datasets for social media news indicate a 10 % increase in micro F1-Score, signifying improvement over existing state-of-the-art models. These findings underscore the effectiveness of combining GCN and CNN models for detecting fake news in multi-modal data, all while minimizing the additional computational burden imposed by model parameters.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2310.09223", "date": "2023-10-13", "title": "Automated Claim Matching with Large Language Models: Empowering Fact-Checkers in the Fight Against Misinformation", "abstract": "In today's digital era, the rapid spread of misinformation poses threats to public well-being and societal trust. As online misinformation proliferates, manual verification by fact checkers becomes increasingly challenging. We introduce FACT-GPT (Fact-checking Augmentation with Claim matching Task-oriented Generative Pre-trained Transformer), a framework designed to automate the claim matching phase of fact-checking using Large Language Models (LLMs). This framework identifies new social media content that either supports or contradicts claims previously debunked by fact-checkers. Our approach employs GPT-4 to generate a labeled dataset consisting of simulated social media posts. This data set serves as a training ground for fine-tuning more specialized LLMs. We evaluated FACT-GPT on an extensive dataset of social media content related to public health. The results indicate that our fine-tuned LLMs rival the performance of larger pre-trained LLMs in claim matching tasks, aligning closely with human annotations. This study achieves three key milestones: it provides an automated framework for enhanced fact-checking; demonstrates the potential of LLMs to complement human expertise; offers public resources, including datasets and models, to further research and applications in the fact-checking domain.", "categories": ["cs.CL"]}
+{"id": "2310.10429", "date": "2023-10-16", "title": "Exploiting User Comments for Early Detection of Fake News Prior to Users' Commenting", "abstract": "Both accuracy and timeliness are key factors in detecting fake news on social media. However, most existing methods encounter an accuracy-timeliness dilemma: Content-only methods guarantee timeliness but perform moderately because of limited available information, while social con-text-based ones generally perform better but inevitably lead to latency because of social context accumulation needs. To break such a dilemma, a feasible but not well-studied solution is to leverage social contexts (e.g., comments) from historical news for training a detection model and apply it to newly emerging news without social contexts. This requires the model to (1) sufficiently learn helpful knowledge from social contexts, and (2) be well compatible with situations that social contexts are available or not. To achieve this goal, we propose to absorb and parameterize useful knowledge from comments in historical news and then inject it into a content-only detection model. Specifically, we design the Comments ASsisted FakE News Detection method (CAS-FEND), which transfers useful knowledge from a comment-aware teacher model to a content-only student model and detects newly emerging news with the student model. Experiments show that the CAS-FEND student model outperforms all content-only methods and even comment-aware ones with 1/4 comments as inputs, demonstrating its superiority for early detection.", "categories": ["cs.CL"]}
+{"id": "2310.10830", "date": "2023-10-16", "title": "Fake News in Sheep's Clothing: Robust Fake News Detection Against LLM-Empowered Style Attacks", "abstract": "It is commonly perceived that fake news and real news exhibit distinct writing styles, such as the use of sensationalist versus objective language. However, we emphasize that style-related features can also be exploited for style-based attacks. Notably, the advent of powerful Large Language Models (LLMs) has empowered malicious actors to mimic the style of trustworthy news sources, doing so swiftly, cost-effectively, and at scale. Our analysis reveals that LLM-camouflaged fake news content significantly undermines the effectiveness of state-of-the-art text-based detectors (up to 38% decrease in F1 Score), implying a severe vulnerability to stylistic variations. To address this, we introduce SheepDog, a style-robust fake news detector that prioritizes content over style in determining news veracity. SheepDog achieves this resilience through (1) LLM-empowered news reframings that inject style diversity into the training process by customizing articles to match different styles; (2) a style-agnostic training scheme that ensures consistent veracity predictions across style-diverse reframings; and (3) content-focused veracity attributions that distill content-centric guidelines from LLMs for debunking fake news, offering supplementary cues and potential intepretability that assist veracity prediction. Extensive experiments on three real-world benchmarks demonstrate SheepDog's style robustness and adaptability to various backbones.", "categories": ["cs.CL"]}
+{"id": "2310.11344", "date": "2023-10-17", "title": "The effect of stemming and lemmatization on Portuguese fake news text classification", "abstract": "With the popularization of the internet, smartphones and social media, information is being spread quickly and easily way, which implies bigger traffic of information in the world, but there is a problem that is harming society with the dissemination of fake news. With a bigger flow of information, some people are trying to disseminate deceptive information and fake news. The automatic detection of fake news is a challenging task because to obtain a good result is necessary to deal with linguistics problems, especially when we are dealing with languages that not have been comprehensively studied yet, besides that, some techniques can help to reach a good result when we are dealing with text data, although, the motivation of detecting this deceptive information it is in the fact that the people need to know which information is true and trustful and which one is not. In this work, we present the effect the pre-processing methods such as lemmatization and stemming have on fake news classification, for that we designed some classifier models applying different pre-processing techniques. The results show that the pre-processing step is important to obtain betters results, the stemming and lemmatization techniques are interesting methods and need to be more studied to develop techniques focused on the Portuguese language so we can reach better results.", "categories": ["cs.AI", "cs.CL"]}
+{"id": "2310.13549", "date": "2023-10-20", "title": "The Perils & Promises of Fact-checking with Large Language Models", "abstract": "Automated fact-checking, using machine learning to verify claims, has grown vital as misinformation spreads beyond human fact-checking capacity. Large Language Models (LLMs) like GPT-4 are increasingly trusted to write academic papers, lawsuits, and news articles and to verify information, emphasizing their role in discerning truth from falsehood and the importance of being able to verify their outputs. Understanding the capacities and limitations of LLMs in fact-checking tasks is therefore essential for ensuring the health of our information ecosystem. Here, we evaluate the use of LLM agents in fact-checking by having them phrase queries, retrieve contextual data, and make decisions. Importantly, in our framework, agents explain their reasoning and cite the relevant sources from the retrieved context. Our results show the enhanced prowess of LLMs when equipped with contextual information. GPT-4 outperforms GPT-3, but accuracy varies based on query language and claim veracity. While LLMs show promise in fact-checking, caution is essential due to inconsistent accuracy. Our investigation calls for further research, fostering a deeper comprehension of when agents succeed and when they fail.", "categories": ["cs.CL"]}
+{"id": "2310.13859", "date": "2023-10-20", "title": "Not all Fake News is Written: A Dataset and Analysis of Misleading Video Headlines", "abstract": "Polarization and the marketplace for impressions have conspired to make navigating information online difficult for users, and while there has been a significant effort to detect false or misleading text, multimodal datasets have received considerably less attention. To complement existing resources, we present multimodal Video Misleading Headline (VMH), a dataset that consists of videos and whether annotators believe the headline is representative of the video's contents. After collecting and annotating this dataset, we analyze multimodal baselines for detecting misleading headlines. Our annotation process also focuses on why annotators view a video as misleading, allowing us to better understand the interplay of annotators' background and the content of the videos.", "categories": ["cs.CL", "cs.CV"]}
+{"id": "2310.13890", "date": "2023-10-21", "title": "COVIDFakeExplainer: An Explainable Machine Learning based Web Application for Detecting COVID-19 Fake News", "abstract": "Fake news has emerged as a critical global issue, magnified by the COVID-19 pandemic, underscoring the need for effective preventive tools. Leveraging machine learning, including deep learning techniques, offers promise in combatting fake news. This paper goes beyond by establishing BERT as the superior model for fake news detection and demonstrates its utility as a tool to empower the general populace. We have implemented a browser extension, enhanced with explainability features, enabling real-time identification of fake news and delivering easily interpretable explanations. To achieve this, we have employed two publicly available datasets and created seven distinct data configurations to evaluate three prominent machine learning architectures. Our comprehensive experiments affirm BERT's exceptional accuracy in detecting COVID-19-related fake news. Furthermore, we have integrated an explainability component into the BERT model and deployed it as a service through Amazon's cloud API hosting (AWS). We have developed a browser extension that interfaces with the API, allowing users to select and transmit data from web pages, receiving an intelligible classification in return. This paper presents a practical end-to-end solution, highlighting the feasibility of constructing a holistic system for fake news detection, which can significantly benefit society.", "categories": ["cs.AI"]}
+{"id": "2310.14595", "date": "2023-10-23", "title": "Online Auditing of Information Flow", "abstract": "Modern social media platforms play an important role in facilitating rapid dissemination of information through their massive user networks. Fake news, misinformation, and unverifiable facts on social media platforms propagate disharmony and affect society. In this paper, we consider the problem of online auditing of information flow/propagation with the goal of classifying news items as fake or genuine. Specifically, driven by experiential studies on real-world social media platforms, we propose a probabilistic Markovian information spread model over networks modeled by graphs. We then formulate our inference task as a certain sequential detection problem with the goal of minimizing the combination of the error probability and the time it takes to achieve correct decision. For this model, we find the optimal detection algorithm minimizing the aforementioned risk and prove several statistical guarantees. We then test our algorithm over real-world datasets. To that end, we first construct an offline algorithm for learning the probabilistic information spreading model, and then apply our optimal detection algorithm. Experimental study show that our algorithm outperforms state-of-the-art misinformation detection algorithms in terms of accuracy and detection time.", "categories": ["cs.LG"]}
+{"id": "2310.15515", "date": "2023-10-24", "title": "Fighting Fire with Fire: The Dual Role of LLMs in Crafting and Detecting Elusive Disinformation", "abstract": "Recent ubiquity and disruptive impacts of large language models (LLMs) have raised concerns about their potential to be misused (.i.e, generating large-scale harmful and misleading content). To combat this emerging risk of LLMs, we propose a novel \"Fighting Fire with Fire\" (F3) strategy that harnesses modern LLMs' generative and emergent reasoning capabilities to counter human-written and LLM-generated disinformation. First, we leverage GPT-3.5-turbo to synthesize authentic and deceptive LLM-generated content through paraphrase-based and perturbation-based prefix-style prompts, respectively. Second, we apply zero-shot in-context semantic reasoning techniques with cloze-style prompts to discern genuine from deceptive posts and news articles. In our extensive experiments, we observe GPT-3.5-turbo's zero-shot superiority for both in-distribution and out-of-distribution datasets, where GPT-3.5-turbo consistently achieved accuracy at 68-72%, unlike the decline observed in previous customized and fine-tuned disinformation detectors. Our codebase and dataset are available at https://github.com/mickeymst/F3.", "categories": ["cs.CL"]}
+{"id": "2310.16579", "date": "2023-10-25", "title": "WSDMS: Debunk Fake News via Weakly Supervised Detection of Misinforming Sentences with Contextualized Social Wisdom", "abstract": "In recent years, we witness the explosion of false and unconfirmed information (i.e., rumors) that went viral on social media and shocked the public. Rumors can trigger versatile, mostly controversial stance expressions among social media users. Rumor verification and stance detection are different yet relevant tasks. Fake news debunking primarily focuses on determining the truthfulness of news articles, which oversimplifies the issue as fake news often combines elements of both truth and falsehood. Thus, it becomes crucial to identify specific instances of misinformation within the articles. In this research, we investigate a novel task in the field of fake news debunking, which involves detecting sentence-level misinformation. One of the major challenges in this task is the absence of a training dataset with sentence-level annotations regarding veracity. Inspired by the Multiple Instance Learning (MIL) approach, we propose a model called Weakly Supervised Detection of Misinforming Sentences (WSDMS). This model only requires bag-level labels for training but is capable of inferring both sentence-level misinformation and article-level veracity, aided by relevant social media conversations that are attentively contextualized with news sentences. We evaluate WSDMS on three real-world benchmarks and demonstrate that it outperforms existing state-of-the-art baselines in debunking fake news at both the sentence and article levels.", "categories": ["cs.CL"]}
+{"id": "2310.18263", "date": "2023-10-27", "title": "MalFake: A Multimodal Fake News Identification for Malayalam using Recurrent Neural Networks and VGG-16", "abstract": "The amount of news being consumed online has substantially expanded in recent years. Fake news has become increasingly common, especially in regional languages like Malayalam, due to the rapid publication and lack of editorial standards on some online sites. Fake news may have a terrible effect on society, causing people to make bad judgments, lose faith in authorities, and even engage in violent behavior. When we take into the context of India, there are many regional languages, and fake news is spreading in every language. Therefore, providing efficient techniques for identifying false information in regional tongues is crucial. Until now, little to no work has been done in Malayalam, extracting features from multiple modalities to classify fake news. Multimodal approaches are more accurate in detecting fake news, as features from multiple modalities are extracted to build the deep learning classification model. As far as we know, this is the first piece of work in Malayalam that uses multimodal deep learning to tackle false information. Models trained with more than one modality typically outperform models taught with only one modality. Our study in the Malayalam language utilizing multimodal deep learning is a significant step toward more effective misinformation detection and mitigation.", "categories": ["cs.CL"]}
+{"id": "2310.19267", "date": "2023-10-30", "title": "Overview of the CLAIMSCAN-2023: Uncovering Truth in Social Media through Claim Detection and Identification of Claim Spans", "abstract": "A significant increase in content creation and information exchange has been made possible by the quick development of online social media platforms, which has been very advantageous. However, these platforms have also become a haven for those who disseminate false information, propaganda, and fake news. Claims are essential in forming our perceptions of the world, but sadly, they are frequently used to trick people by those who spread false information. To address this problem, social media giants employ content moderators to filter out fake news from the actual world. However, the sheer volume of information makes it difficult to identify fake news effectively. Therefore, it has become crucial to automatically identify social media posts that make such claims, check their veracity, and differentiate between credible and false claims. In response, we presented CLAIMSCAN in the 2023 Forum for Information Retrieval Evaluation (FIRE'2023). The primary objectives centered on two crucial tasks: Task A, determining whether a social media post constitutes a claim, and Task B, precisely identifying the words or phrases within the post that form the claim. Task A received 40 registrations, demonstrating a strong interest and engagement in this timely challenge. Meanwhile, Task B attracted participation from 28 teams, highlighting its significance in the digital era of misinformation.", "categories": ["cs.CL"]}
+{"id": "2311.00671", "date": "2023-11-01", "title": "Emotion Detection for Misinformation: A Review", "abstract": "With the advent of social media, an increasing number of netizens are sharing and reading posts and news online. However, the huge volumes of misinformation (e.g., fake news and rumors) that flood the internet can adversely affect people's lives, and have resulted in the emergence of rumor and fake news detection as a hot research topic. The emotions and sentiments of netizens, as expressed in social media posts and news, constitute important factors that can help to distinguish fake news from genuine news and to understand the spread of rumors. This article comprehensively reviews emotion-based methods for misinformation detection. We begin by explaining the strong links between emotions and misinformation. We subsequently provide a detailed analysis of a range of misinformation detection methods that employ a variety of emotion, sentiment and stance-based features, and describe their strengths and weaknesses. Finally, we discuss a number of ongoing challenges in emotion-based misinformation detection based on large language models and suggest future research directions, including data collection (multi-platform, multilingual), annotation, benchmark, multimodality, and interpretability.", "categories": ["cs.CL"]}
+{"id": "2311.04917", "date": "2023-11-02", "title": "Adapting Fake News Detection to the Era of Large Language Models", "abstract": "In the age of large language models (LLMs) and the widespread adoption of AI-driven content creation, the landscape of information dissemination has witnessed a paradigm shift. With the proliferation of both human-written and machine-generated real and fake news, robustly and effectively discerning the veracity of news articles has become an intricate challenge. While substantial research has been dedicated to fake news detection, this either assumes that all news articles are human-written or abruptly assumes that all machine-generated news are fake. Thus, a significant gap exists in understanding the interplay between machine-(paraphrased) real news, machine-generated fake news, human-written fake news, and human-written real news. In this paper, we study this gap by conducting a comprehensive evaluation of fake news detectors trained in various scenarios. Our primary objectives revolve around the following pivotal question: How to adapt fake news detectors to the era of LLMs? Our experiments reveal an interesting pattern that detectors trained exclusively on human-written articles can indeed perform well at detecting machine-generated fake news, but not vice versa. Moreover, due to the bias of detectors against machine-generated texts \\cite{su2023fake}, they should be trained on datasets with a lower machine-generated news ratio than the test set. Building on our findings, we provide a practical strategy for the development of robust fake news detectors.", "categories": ["cs.AI", "cs.CL"]}
+{"id": "2311.02570", "date": "2023-11-05", "title": "BanMANI: A Dataset to Identify Manipulated Social Media News in Bangla", "abstract": "Initial work has been done to address fake news detection and misrepresentation of news in the Bengali language. However, no work in Bengali yet addresses the identification of specific claims in social media news that falsely manipulates a related news article. At this point, this problem has been tackled in English and a few other languages, but not in the Bengali language. In this paper, we curate a dataset of social media content labeled with information manipulation relative to reference articles, called BanMANI. The dataset collection method we describe works around the limitations of the available NLP tools in Bangla. We expect these techniques will carry over to building similar datasets in other low-resource languages. BanMANI forms the basis both for evaluating the capabilities of existing NLP systems and for training or fine-tuning new models specifically on this task. In our analysis, we find that this task challenges current LLMs both under zero-shot and fine-tuned settings.", "categories": ["cs.CL"]}
+{"id": "2311.03184", "date": "2023-11-06", "title": "Nexus at ArAIEval Shared Task: Fine-Tuning Arabic Language Models for Propaganda and Disinformation Detection", "abstract": "The spread of disinformation and propagandistic content poses a threat to societal harmony, undermining informed decision-making and trust in reliable sources. Online platforms often serve as breeding grounds for such content, and malicious actors exploit the vulnerabilities of audiences to shape public opinion. Although there have been research efforts aimed at the automatic identification of disinformation and propaganda in social media content, there remain challenges in terms of performance. The ArAIEval shared task aims to further research on these particular issues within the context of the Arabic language. In this paper, we discuss our participation in these shared tasks. We competed in subtasks 1A and 2A, where our submitted system secured positions 9th and 10th, respectively. Our experiments consist of fine-tuning transformer models and using zero- and few-shot learning with GPT-4.", "categories": ["cs.AI", "cs.CL"]}
+{"id": "2311.10784", "date": "2023-11-16", "title": "ExFake: Towards an Explainable Fake News Detection Based on Content and Social Context Information", "abstract": "ExFake is an explainable fake news detection system based on content and context-level information. It is concerned with the veracity analysis of online posts based on their content, social context (i.e., online users' credibility and historical behaviour), and data coming from trusted entities such as fact-checking websites and named entities. Unlike state-of-the-art systems, an Explainable AI (XAI) assistant is also adopted to help online social networks (OSN) users develop good reflexes when faced with any doubted information that spreads on social networks. The trustworthiness of OSN users is also addressed by assigning a credibility score to OSN users, as OSN users are one of the main culprits for spreading fake news. Experimental analysis on a real-world dataset demonstrates that ExFake significantly outperforms other baseline methods for fake news detection.", "categories": ["cs.AI", "cs.CL", "cs.LG"]}
+{"id": "2311.12699", "date": "2023-11-21", "title": "Explore the Potential of LLMs in Misinformation Detection: An Empirical Study", "abstract": "Large Language Models (LLMs) have garnered significant attention for their powerful ability in natural language understanding and reasoning. In this paper, we present a comprehensive empirical study to explore the performance of LLMs on misinformation detection tasks. This study stands as the pioneering investigation into the understanding capabilities of multiple LLMs regarding both content and propagation across social media platforms. Our empirical studies on eight misinformation detection datasets show that LLM-based detectors can achieve comparable performance in text-based misinformation detection but exhibit notably constrained capabilities in comprehending propagation structure compared to existing models in propagation-based misinformation detection. Our experiments further demonstrate that LLMs exhibit great potential to enhance existing misinformation detection models. These findings highlight the potential ability of LLMs to detect misinformation.", "categories": ["cs.AI", "cs.CL"]}
+{"id": "2311.14315", "date": "2023-11-24", "title": "Robust Domain Misinformation Detection via Multi-modal Feature Alignment", "abstract": "Social media misinformation harms individuals and societies and is potentialized by fast-growing multi-modal content (i.e., texts and images), which accounts for higher \"credibility\" than text-only news pieces. Although existing supervised misinformation detection methods have obtained acceptable performances in key setups, they may require large amounts of labeled data from various events, which can be time-consuming and tedious. In turn, directly training a model by leveraging a publicly available dataset may fail to generalize due to domain shifts between the training data (a.k.a. source domains) and the data from target domains. Most prior work on domain shift focuses on a single modality (e.g., text modality) and ignores the scenario where sufficient unlabeled target domain data may not be readily available in an early stage. The lack of data often happens due to the dynamic propagation trend (i.e., the number of posts related to fake news increases slowly before catching the public attention). We propose a novel robust domain and cross-modal approach (\\textbf{RDCM}) for multi-modal misinformation detection. It reduces the domain shift by aligning the joint distribution of textual and visual modalities through an inter-domain alignment module and bridges the semantic gap between both modalities through a cross-modality alignment module. We also propose a framework that simultaneously considers application scenarios of domain generalization (in which the target domain data is unavailable) and domain adaptation (in which unlabeled target domain data is available). Evaluation results on two public multi-modal misinformation detection datasets (Pheme and Twitter Datasets) evince the superiority of the proposed model. The formal implementation of this paper can be found in this link: https://github.com/less-and-less-bugs/RDCM", "categories": ["cs.AI"]}
+{"id": "2311.16496", "date": "2023-11-27", "title": "Can Out-of-Domain data help to Learn Domain-Specific Prompts for Multimodal Misinformation Detection?", "abstract": "Spread of fake news using out-of-context images and captions has become widespread in this era of information overload. Since fake news can belong to different domains like politics, sports, etc. with their unique characteristics, inference on a test image-caption pair is contingent on how well the model has been trained on similar data. Since training individual models for each domain is not practical, we propose a novel framework termed DPOD (Domain-specific Prompt tuning using Out-of-domain data), which can exploit out-of-domain data during training to improve fake news detection of all desired domains simultaneously. First, to compute generalizable features, we modify the Vision-Language Model, CLIP to extract features that helps to align the representations of the images and corresponding captions of both the in-domain and out-of-domain data in a label-aware manner. Further, we propose a domain-specific prompt learning technique which leverages training samples of all the available domains based on the extent they can be useful to the desired domain. Extensive experiments on the large-scale NewsCLIPpings and VERITE benchmarks demonstrate that DPOD achieves state of-the-art performance for this challenging task. Code: https://github.com/scviab/DPOD.", "categories": ["cs.LG"]}
+{"id": "2312.03730", "date": "2023-11-27", "title": "FakeWatch ElectionShield: A Benchmarking Framework to Detect Fake News for Credible US Elections", "abstract": "In today's technologically driven world, the spread of fake news, particularly during crucial events such as elections, presents an increasing challenge to the integrity of information. To address this challenge, we introduce FakeWatch ElectionShield, an innovative framework carefully designed to detect fake news. We have created a novel dataset of North American election-related news articles through a blend of advanced language models (LMs) and thorough human verification, for precision and relevance. We propose a model hub of LMs for identifying fake news. Our goal is to provide the research community with adaptable and accurate classification models in recognizing the dynamic nature of misinformation. Extensive evaluation of fake news classifiers on our dataset and a benchmark dataset shows our that while state-of-the-art LMs slightly outperform the traditional ML models, classical models are still competitive with their balance of accuracy, explainability, and computational efficiency. This research sets the foundation for future studies to address misinformation related to elections.", "categories": ["cs.AI", "cs.CL"]}
+{"id": "2312.03750", "date": "2023-12-01", "title": "Analyzing the Impact of Fake News on the Anticipated Outcome of the 2024 Election Ahead of Time", "abstract": "Despite increasing awareness and research around fake news, there is still a significant need for datasets that specifically target racial slurs and biases within North American political speeches. This is particulary important in the context of upcoming North American elections. This study introduces a comprehensive dataset that illuminates these critical aspects of misinformation. To develop this fake news dataset, we scraped and built a corpus of 40,000 news articles about political discourses in North America. A portion of this dataset (4000) was then carefully annotated, using a blend of advanced language models and human verification methods. We have made both these datasets openly available to the research community and have conducted benchmarking on the annotated data to demonstrate its utility. We release the best-performing language model along with data. We encourage researchers and developers to make use of this dataset and contribute to this ongoing initiative.", "categories": ["cs.CL"]}
+{"id": "2312.01006", "date": "2023-12-02", "title": "Dual-Teacher De-biasing Distillation Framework for Multi-domain Fake News Detection", "abstract": "Multi-domain fake news detection aims to identify whether various news from different domains is real or fake and has become urgent and important. However, existing methods are dedicated to improving the overall performance of fake news detection, ignoring the fact that unbalanced data leads to disparate treatment for different domains, i.e., the domain bias problem. To solve this problem, we propose the Dual-Teacher De-biasing Distillation framework (DTDBD) to mitigate bias across different domains. Following the knowledge distillation methods, DTDBD adopts a teacher-student structure, where pre-trained large teachers instruct a student model. In particular, the DTDBD consists of an unbiased teacher and a clean teacher that jointly guide the student model in mitigating domain bias and maintaining performance. For the unbiased teacher, we introduce an adversarial de-biasing distillation loss to instruct the student model in learning unbiased domain knowledge. For the clean teacher, we design domain knowledge distillation loss, which effectively incentivizes the student model to focus on representing domain features while maintaining performance. Moreover, we present a momentum-based dynamic adjustment algorithm to trade off the effects of two teachers. Extensive experiments on Chinese and English datasets show that the proposed method substantially outperforms the state-of-the-art baseline methods in terms of bias metrics while guaranteeing competitive performance.", "categories": ["cs.CL"]}
+{"id": "2312.03751", "date": "2023-12-02", "title": "Which linguistic cues make people fall for fake news? A comparison of cognitive and affective processing", "abstract": "Fake news on social media has large, negative implications for society. However, little is known about what linguistic cues make people fall for fake news and, hence, how to design effective countermeasures for social media. In this study, we seek to understand which linguistic cues make people fall for fake news. Linguistic cues (e.g., adverbs, personal pronouns, positive emotion words, negative emotion words) are important characteristics of any text and also affect how people process real vs. fake news. Specifically, we compare the role of linguistic cues across both cognitive processing (related to careful thinking) and affective processing (related to unconscious automatic evaluations). To this end, we performed a within-subject experiment where we collected neurophysiological measurements of 42 subjects while these read a sample of 40 real and fake news articles. During our experiment, we measured cognitive processing through eye fixations, and affective processing in situ through heart rate variability. We find that users engage more in cognitive processing for longer fake news articles, while affective processing is more pronounced for fake news written in analytic words. To the best of our knowledge, this is the first work studying the role of linguistic cues in fake news processing. Altogether, our findings have important implications for designing online platforms that encourage users to engage in careful thinking and thus prevent them from falling for fake news.", "categories": ["cs.CL"]}
+{"id": "2312.03195", "date": "2023-12-06", "title": "Detecting Rumor Veracity with Only Textual Information by Double-Channel Structure", "abstract": "Kyle (1985) proposes two types of rumors: informed rumors which are based on some private information and uninformed rumors which are not based on any information (i.e. bluffing). Also, prior studies find that when people have credible source of information, they are likely to use a more confident textual tone in their spreading of rumors. Motivated by these theoretical findings, we propose a double-channel structure to determine the ex-ante veracity of rumors on social media. Our ultimate goal is to classify each rumor into true, false, or unverifiable category. We first assign each text into either certain (informed rumor) or uncertain (uninformed rumor) category. Then, we apply lie detection algorithm to informed rumors and thread-reply agreement detection algorithm to uninformed rumors. Using the dataset of SemEval 2019 Task 7, which requires ex-ante threefold classification (true, false, or unverifiable) of social media rumors, our model yields a macro-F1 score of 0.4027, outperforming all the baseline models and the second-place winner (Gorrell et al., 2019). Furthermore, we empirically validate that the double-channel structure outperforms single-channel structures which use either lie detection or agreement detection algorithm to all posts.", "categories": ["cs.CL"]}
+{"id": "2312.05739", "date": "2023-12-10", "title": "GAMC: An Unsupervised Method for Fake News Detection using Graph Autoencoder with Masking", "abstract": "With the rise of social media, the spread of fake news has become a significant concern, potentially misleading public perceptions and impacting social stability. Although deep learning methods like CNNs, RNNs, and Transformer-based models like BERT have enhanced fake news detection, they primarily focus on content, overlooking social context during news propagation. Graph-based techniques have incorporated this social context but are limited by the need for large labeled datasets. Addressing these challenges, this paper introduces GAMC, an unsupervised fake news detection technique using the Graph Autoencoder with Masking and Contrastive learning. By leveraging both the context and content of news propagation as self-supervised signals, our method negates the requirement for labeled datasets. We augment the original news propagation graph, encode these with a graph encoder, and employ a graph decoder for reconstruction. A unique composite loss function, including reconstruction error and contrast loss, is designed. The method's contributions are: introducing self-supervised learning to fake news detection, proposing a graph autoencoder integrating two distinct losses, and validating our approach's efficacy through real-world dataset experiments.", "categories": ["cs.AI"]}
+{"id": "2312.11023", "date": "2023-12-18", "title": "Frequency Spectrum is More Effective for Multimodal Representation and Fusion: A Multimodal Spectrum Rumor Detector", "abstract": "Multimodal content, such as mixing text with images, presents significant challenges to rumor detection in social media. Existing multimodal rumor detection has focused on mixing tokens among spatial and sequential locations for unimodal representation or fusing clues of rumor veracity across modalities. However, they suffer from less discriminative unimodal representation and are vulnerable to intricate location dependencies in the time-consuming fusion of spatial and sequential tokens. This work makes the first attempt at multimodal rumor detection in the frequency domain, which efficiently transforms spatial features into the frequency spectrum and obtains highly discriminative spectrum features for multimodal representation and fusion. A novel Frequency Spectrum Representation and fUsion network (FSRU) with dual contrastive learning reveals the frequency spectrum is more effective for multimodal representation and fusion, extracting the informative components for rumor detection. FSRU involves three novel mechanisms: utilizing the Fourier transform to convert features in the spatial domain to the frequency domain, the unimodal spectrum compression, and the cross-modal spectrum co-selection module in the frequency domain. Substantial experiments show that FSRU achieves satisfactory multimodal rumor detection performance.", "categories": ["cs.AI"]}
+{"id": "2312.11870", "date": "2023-12-19", "title": "A Revisit of Fake News Dataset with Augmented Fact-checking by ChatGPT", "abstract": "The proliferation of fake news has emerged as a critical issue in recent years, requiring significant efforts to detect it. However, the existing fake news detection datasets are sourced from human journalists, which are likely to have inherent bias limitations due to the highly subjective nature of this task. In this paper, we revisit the existing fake news dataset verified by human journalists with augmented fact-checking by large language models (ChatGPT), and we name the augmented fake news dataset ChatGPT-FC. We quantitatively analyze the distinctions and resemblances between human journalists and LLM in assessing news subject credibility, news creator credibility, time-sensitive, and political framing. Our findings highlight LLM's potential to serve as a preliminary screening method, offering a promising avenue to mitigate the inherent biases of human journalists and enhance fake news detection.", "categories": ["cs.CL"]}
+{"id": "2312.15228", "date": "2023-12-23", "title": "Adversarial Data Poisoning for Fake News Detection: How to Make a Model Misclassify a Target News without Modifying It", "abstract": "Fake news detection models are critical to countering disinformation but can be manipulated through adversarial attacks. In this position paper, we analyze how an attacker can compromise the performance of an online learning detector on specific news content without being able to manipulate the original target news. In some contexts, such as social networks, where the attacker cannot exert complete control over all the information, this scenario can indeed be quite plausible. Therefore, we show how an attacker could potentially introduce poisoning data into the training data to manipulate the behavior of an online learning method. Our initial findings reveal varying susceptibility of logistic regression models based on complexity and attack type.", "categories": ["cs.CL", "cs.LG"]}

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+{"id": "2401.01197", "date": "2024-01-02", "title": "Uncertainty Resolution in Misinformation Detection", "abstract": "Misinformation poses a variety of risks, such as undermining public trust and distorting factual discourse. Large Language Models (LLMs) like GPT-4 have been shown effective in mitigating misinformation, particularly in handling statements where enough context is provided. However, they struggle to assess ambiguous or context-deficient statements accurately. This work introduces a new method to resolve uncertainty in such statements. We propose a framework to categorize missing information and publish category labels for the LIAR-New dataset, which is adaptable to cross-domain content with missing information. We then leverage this framework to generate effective user queries for missing context. Compared to baselines, our method improves the rate at which generated questions are answerable by the user by 38 percentage points and classification performance by over 10 percentage points macro F1. Thus, this approach may provide a valuable component for future misinformation mitigation pipelines.", "categories": ["cs.AI", "cs.CL"]}
+{"id": "2401.01717", "date": "2024-01-03", "title": "Fact-checking based fake news detection: a review", "abstract": "This paper reviews and summarizes the research results on fact-based fake news from the perspectives of tasks and problems, algorithm strategies, and datasets. First, the paper systematically explains the task definition and core problems of fact-based fake news detection. Second, the paper summarizes the existing detection methods based on the algorithm principles. Third, the paper analyzes the classic and newly proposed datasets in the field, and summarizes the experimental results on each dataset. Finally, the paper summarizes the advantages and disadvantages of existing methods, proposes several challenges that methods in this field may face, and looks forward to the next stage of research. It is hoped that this paper will provide reference for subsequent work in the field.", "categories": ["cs.CV"]}
+{"id": "2401.04481", "date": "2024-01-09", "title": "Fighting Fire with Fire: Adversarial Prompting to Generate a Misinformation Detection Dataset", "abstract": "The recent success in language generation capabilities of large language models (LLMs), such as GPT, Bard, Llama etc., can potentially lead to concerns about their possible misuse in inducing mass agitation and communal hatred via generating fake news and spreading misinformation. Traditional means of developing a misinformation ground-truth dataset does not scale well because of the extensive manual effort required to annotate the data. In this paper, we propose an LLM-based approach of creating silver-standard ground-truth datasets for identifying misinformation. Specifically speaking, given a trusted news article, our proposed approach involves prompting LLMs to automatically generate a summarised version of the original article. The prompts in our proposed approach act as a controlling mechanism to generate specific types of factual incorrectness in the generated summaries, e.g., incorrect quantities, false attributions etc. To investigate the usefulness of this dataset, we conduct a set of experiments where we train a range of supervised models for the task of misinformation detection.", "categories": ["cs.AI", "cs.CL"]}
+{"id": "2401.06920", "date": "2024-01-12", "title": "Comparing GPT-4 and Open-Source Language Models in Misinformation Mitigation", "abstract": "Recent large language models (LLMs) have been shown to be effective for misinformation detection. However, the choice of LLMs for experiments varies widely, leading to uncertain conclusions. In particular, GPT-4 is known to be strong in this domain, but it is closed source, potentially expensive, and can show instability between different versions. Meanwhile, alternative LLMs have given mixed results. In this work, we show that Zephyr-7b presents a consistently viable alternative, overcoming key limitations of commonly used approaches like Llama-2 and GPT-3.5. This provides the research community with a solid open-source option and shows open-source models are gradually catching up on this task. We then highlight how GPT-3.5 exhibits unstable performance, such that this very widely used model could provide misleading results in misinformation detection. Finally, we validate new tools including approaches to structured output and the latest version of GPT-4 (Turbo), showing they do not compromise performance, thus unlocking them for future research and potentially enabling more complex pipelines for misinformation mitigation.", "categories": ["cs.CL"]}
+{"id": "2401.10940", "date": "2024-01-17", "title": "RELIANCE: Reliable Ensemble Learning for Information and News Credibility Evaluation", "abstract": "In the era of information proliferation, discerning the credibility of news content poses an ever-growing challenge. This paper introduces RELIANCE, a pioneering ensemble learning system designed for robust information and fake news credibility evaluation. Comprising five diverse base models, including Support Vector Machine (SVM), naive Bayes, logistic regression, random forest, and Bidirectional Long Short Term Memory Networks (BiLSTMs), RELIANCE employs an innovative approach to integrate their strengths, harnessing the collective intelligence of the ensemble for enhanced accuracy. Experiments demonstrate the superiority of RELIANCE over individual models, indicating its efficacy in distinguishing between credible and non-credible information sources. RELIANCE, also surpasses baseline models in information and news credibility assessment, establishing itself as an effective solution for evaluating the reliability of information sources.", "categories": ["cs.CL", "cs.LG"]}
+{"id": "2401.12713", "date": "2024-01-23", "title": "Generating Zero-shot Abstractive Explanations for Rumour Verification", "abstract": "The task of rumour verification in social media concerns assessing the veracity of a claim on the basis of conversation threads that result from it. While previous work has focused on predicting a veracity label, here we reformulate the task to generate model-centric free-text explanations of a rumour's veracity. The approach is model agnostic in that it generalises to any model. Here we propose a novel GNN-based rumour verification model. We follow a zero-shot approach by first applying post-hoc explainability methods to score the most important posts within a thread and then we use these posts to generate informative explanations using opinion-guided summarisation. To evaluate the informativeness of the explanatory summaries, we exploit the few-shot learning capabilities of a large language model (LLM). Our experiments show that LLMs can have similar agreement to humans in evaluating summaries. Importantly, we show explanatory abstractive summaries are more informative and better reflect the predicted rumour veracity than just using the highest ranking posts in the thread.", "categories": ["cs.CL"]}
+{"id": "2401.15509", "date": "2024-01-27", "title": "Style-News: Incorporating Stylized News Generation and Adversarial Verification for Neural Fake News Detection", "abstract": "With the improvements in generative models, the issues of producing hallucinations in various domains (e.g., law, writing) have been brought to people's attention due to concerns about misinformation. In this paper, we focus on neural fake news, which refers to content generated by neural networks aiming to mimic the style of real news to deceive people. To prevent harmful disinformation spreading fallaciously from malicious social media (e.g., content farms), we propose a novel verification framework, Style-News, using publisher metadata to imply a publisher's template with the corresponding text types, political stance, and credibility. Based on threat modeling aspects, a style-aware neural news generator is introduced as an adversary for generating news content conditioning for a specific publisher, and style and source discriminators are trained to defend against this attack by identifying which publisher the style corresponds with, and discriminating whether the source of the given news is human-written or machine-generated. To evaluate the quality of the generated content, we integrate various dimensional metrics (language fluency, content preservation, and style adherence) and demonstrate that Style-News significantly outperforms the previous approaches by a margin of 0.35 for fluency, 15.24 for content, and 0.38 for style at most. Moreover, our discriminative model outperforms state-of-the-art baselines in terms of publisher prediction (up to 4.64%) and neural fake news detection (+6.94% $\\sim$ 31.72%).", "categories": ["cs.AI", "cs.CL"]}
+{"id": "2401.16441", "date": "2024-01-27", "title": "FaKnow: A Unified Library for Fake News Detection", "abstract": "Over the past years, a large number of fake news detection algorithms based on deep learning have emerged. However, they are often developed under different frameworks, each mandating distinct utilization methodologies, consequently hindering reproducibility. Additionally, a substantial amount of redundancy characterizes the code development of such fake news detection models. To address these concerns, we propose FaKnow, a unified and comprehensive fake news detection algorithm library. It encompasses a variety of widely used fake news detection models, categorized as content-based and social context-based approaches. This library covers the full spectrum of the model training and evaluation process, effectively organizing the data, models, and training procedures within a unified framework. Furthermore, it furnishes a series of auxiliary functionalities and tools, including visualization, and logging. Our work contributes to the standardization and unification of fake news detection research, concurrently facilitating the endeavors of researchers in this field. The open-source code and documentation can be accessed at https://github.com/NPURG/FaKnow and https://faknow.readthedocs.io, respectively.", "categories": ["cs.AI", "cs.CL", "cs.LG"]}
+{"id": "2402.03357", "date": "2024-01-28", "title": "Harnessing Network Effect for Fake News Mitigation: Selecting Debunkers via Self-Imitation Learning", "abstract": "This study aims to minimize the influence of fake news on social networks by deploying debunkers to propagate true news. This is framed as a reinforcement learning problem, where, at each stage, one user is selected to propagate true news. A challenging issue is episodic reward where the \"net\" effect of selecting individual debunkers cannot be discerned from the interleaving information propagation on social networks, and only the collective effect from mitigation efforts can be observed. Existing Self-Imitation Learning (SIL) methods have shown promise in learning from episodic rewards, but are ill-suited to the real-world application of fake news mitigation because of their poor sample efficiency. To learn a more effective debunker selection policy for fake news mitigation, this study proposes NAGASIL - Negative sampling and state Augmented Generative Adversarial Self-Imitation Learning, which consists of two improvements geared towards fake news mitigation: learning from negative samples, and an augmented state representation to capture the \"real\" environment state by integrating the current observed state with the previous state-action pairs from the same campaign. Experiments on two social networks show that NAGASIL yields superior performance to standard GASIL and state-of-the-art fake news mitigation models.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2401.16285", "date": "2024-01-29", "title": "Capturing Pertinent Symbolic Features for Enhanced Content-Based Misinformation Detection", "abstract": "Preventing the spread of misinformation is challenging. The detection of misleading content presents a significant hurdle due to its extreme linguistic and domain variability. Content-based models have managed to identify deceptive language by learning representations from textual data such as social media posts and web articles. However, aggregating representative samples of this heterogeneous phenomenon and implementing effective real-world applications is still elusive. Based on analytical work on the language of misinformation, this paper analyzes the linguistic attributes that characterize this phenomenon and how representative of such features some of the most popular misinformation datasets are. We demonstrate that the appropriate use of pertinent symbolic knowledge in combination with neural language models is helpful in detecting misleading content. Our results achieve state-of-the-art performance in misinformation datasets across the board, showing that our approach offers a valid and robust alternative to multi-task transfer learning without requiring any additional training data. Furthermore, our results show evidence that structured knowledge can provide the extra boost required to address a complex and unpredictable real-world problem like misinformation detection, not only in terms of accuracy but also time efficiency and resource utilization.", "categories": ["cs.AI", "cs.CL"]}
+{"id": "2402.03916", "date": "2024-02-06", "title": "Can Large Language Models Detect Rumors on Social Media?", "abstract": "In this work, we investigate to use Large Language Models (LLMs) for rumor detection on social media. However, it is challenging for LLMs to reason over the entire propagation information on social media, which contains news contents and numerous comments, due to LLMs may not concentrate on key clues in the complex propagation information, and have trouble in reasoning when facing massive and redundant information. Accordingly, we propose an LLM-empowered Rumor Detection (LeRuD) approach, in which we design prompts to teach LLMs to reason over important clues in news and comments, and divide the entire propagation information into a Chain-of-Propagation for reducing LLMs' burden. We conduct extensive experiments on the Twitter and Weibo datasets, and LeRuD outperforms several state-of-the-art rumor detection models by 3.2% to 7.7%. Meanwhile, by applying LLMs, LeRuD requires no data for training, and thus shows more promising rumor detection ability in few-shot or zero-shot scenarios.", "categories": ["cs.CL"]}
+{"id": "2402.10938", "date": "2024-02-07", "title": "News Source Credibility Assessment: A Reddit Case Study", "abstract": "In the era of social media platforms, identifying the credibility of online content is crucial to combat misinformation. We present the CREDiBERT (CREDibility assessment using Bi-directional Encoder Representations from Transformers), a source credibility assessment model fine-tuned for Reddit submissions focusing on political discourse as the main contribution. We adopt a semi-supervised training approach for CREDiBERT, leveraging Reddit's community-based structure. By encoding submission content using CREDiBERT and integrating it into a Siamese neural network, we significantly improve the binary classification of submission credibility, achieving a 9% increase in F1 score compared to existing methods. Additionally, we introduce a new version of the post-to-post network in Reddit that efficiently encodes user interactions to enhance the binary classification task by nearly 8% in F1 score. Finally, we employ CREDiBERT to evaluate the susceptibility of subreddits with respect to different topics.", "categories": ["cs.CL"]}
+{"id": "2402.07776", "date": "2024-02-12", "title": "TELLER: A Trustworthy Framework for Explainable, Generalizable and Controllable Fake News Detection", "abstract": "The proliferation of fake news has emerged as a severe societal problem, raising significant interest from industry and academia. While existing deep-learning based methods have made progress in detecting fake news accurately, their reliability may be compromised caused by the non-transparent reasoning processes, poor generalization abilities and inherent risks of integration with large language models (LLMs). To address this challenge, we propose {\\methodname}, a novel framework for trustworthy fake news detection that prioritizes explainability, generalizability and controllability of models. This is achieved via a dual-system framework that integrates cognition and decision systems, adhering to the principles above. The cognition system harnesses human expertise to generate logical predicates, which guide LLMs in generating human-readable logic atoms. Meanwhile, the decision system deduces generalizable logic rules to aggregate these atoms, enabling the identification of the truthfulness of the input news across diverse domains and enhancing transparency in the decision-making process. Finally, we present comprehensive evaluation results on four datasets, demonstrating the feasibility and trustworthiness of our proposed framework. Our implementation is available at \\url{https://github.com/less-and-less-bugs/Trust_TELLER}.", "categories": ["cs.CL"]}
+{"id": "2402.08401", "date": "2024-02-13", "title": "LOSS-GAT: Label Propagation and One-Class Semi-Supervised Graph Attention Network for Fake News Detection", "abstract": "In the era of widespread social networks, the rapid dissemination of fake news has emerged as a significant threat, inflicting detrimental consequences across various dimensions of people's lives. Machine learning and deep learning approaches have been extensively employed for identifying fake news. However, a significant challenge in identifying fake news is the limited availability of labeled news datasets. Therefore, the One-Class Learning (OCL) approach, utilizing only a small set of labeled data from the interest class, can be a suitable approach to address this challenge. On the other hand, representing data as a graph enables access to diverse content and structural information, and label propagation methods on graphs can be effective in predicting node labels. In this paper, we adopt a graph-based model for data representation and introduce a semi-supervised and one-class approach for fake news detection, called LOSS-GAT. Initially, we employ a two-step label propagation algorithm, utilizing Graph Neural Networks (GNNs) as an initial classifier to categorize news into two groups: interest (fake) and non-interest (real). Subsequently, we enhance the graph structure using structural augmentation techniques. Ultimately, we predict the final labels for all unlabeled data using a GNN that induces randomness within the local neighborhood of nodes through the aggregation function. We evaluate our proposed method on five common datasets and compare the results against a set of baseline models, including both OCL and binary labeled models. The results demonstrate that LOSS-GAT achieves a notable improvement, surpassing 10%, with the advantage of utilizing only a limited set of labeled fake news. Noteworthy, LOSS-GAT even outperforms binary labeled models.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2402.10426", "date": "2024-02-16", "title": "DELL: Generating Reactions and Explanations for LLM-Based Misinformation Detection", "abstract": "Large language models are limited by challenges in factuality and hallucinations to be directly employed off-the-shelf for judging the veracity of news articles, where factual accuracy is paramount. In this work, we propose DELL that identifies three key stages in misinformation detection where LLMs could be incorporated as part of the pipeline: 1) LLMs could \\emph{generate news reactions} to represent diverse perspectives and simulate user-news interaction networks; 2) LLMs could \\emph{generate explanations} for proxy tasks (e.g., sentiment, stance) to enrich the contexts of news articles and produce experts specializing in various aspects of news understanding; 3) LLMs could \\emph{merge task-specific experts} and provide an overall prediction by incorporating the predictions and confidence scores of varying experts. Extensive experiments on seven datasets with three LLMs demonstrate that DELL outperforms state-of-the-art baselines by up to 16.8\\% in macro f1-score. Further analysis reveals that the generated reactions and explanations are greatly helpful in misinformation detection, while our proposed LLM-guided expert merging helps produce better-calibrated predictions.", "categories": ["cs.CL"]}
+{"id": "2402.14834", "date": "2024-02-18", "title": "MSynFD: Multi-hop Syntax aware Fake News Detection", "abstract": "The proliferation of social media platforms has fueled the rapid dissemination of fake news, posing threats to our real-life society. Existing methods use multimodal data or contextual information to enhance the detection of fake news by analyzing news content and/or its social context. However, these methods often overlook essential textual news content (articles) and heavily rely on sequential modeling and global attention to extract semantic information. These existing methods fail to handle the complex, subtle twists in news articles, such as syntax-semantics mismatches and prior biases, leading to lower performance and potential failure when modalities or social context are missing. To bridge these significant gaps, we propose a novel multi-hop syntax aware fake news detection (MSynFD) method, which incorporates complementary syntax information to deal with subtle twists in fake news. Specifically, we introduce a syntactical dependency graph and design a multi-hop subgraph aggregation mechanism to capture multi-hop syntax. It extends the effect of word perception, leading to effective noise filtering and adjacent relation enhancement. Subsequently, a sequential relative position-aware Transformer is designed to capture the sequential information, together with an elaborate keyword debiasing module to mitigate the prior bias. Extensive experimental results on two public benchmark datasets verify the effectiveness and superior performance of our proposed MSynFD over state-of-the-art detection models.", "categories": ["cs.AI", "cs.CL"]}
+{"id": "2402.11943", "date": "2024-02-19", "title": "LEMMA: Towards LVLM-Enhanced Multimodal Misinformation Detection with External Knowledge Augmentation", "abstract": "The rise of multimodal misinformation on social platforms poses significant challenges for individuals and societies. Its increased credibility and broader impact compared to textual misinformation make detection complex, requiring robust reasoning across diverse media types and profound knowledge for accurate verification. The emergence of Large Vision Language Model (LVLM) offers a potential solution to this problem. Leveraging their proficiency in processing visual and textual information, LVLM demonstrates promising capabilities in recognizing complex information and exhibiting strong reasoning skills. In this paper, we first investigate the potential of LVLM on multimodal misinformation detection. We find that even though LVLM has a superior performance compared to LLMs, its profound reasoning may present limited power with a lack of evidence. Based on these observations, we propose LEMMA: LVLM-Enhanced Multimodal Misinformation Detection with External Knowledge Augmentation. LEMMA leverages LVLM intuition and reasoning capabilities while augmenting them with external knowledge to enhance the accuracy of misinformation detection. Our method improves the accuracy over the top baseline LVLM by 7% and 13% on Twitter and Fakeddit datasets respectively.", "categories": ["cs.CL"]}
+{"id": "2402.15525", "date": "2024-02-19", "title": "Detecting misinformation through Framing Theory: the Frame Element-based Model", "abstract": "In this paper, we delve into the rapidly evolving challenge of misinformation detection, with a specific focus on the nuanced manipulation of narrative frames - an under-explored area within the AI community. The potential for Generative AI models to generate misleading narratives underscores the urgency of this problem. Drawing from communication and framing theories, we posit that the presentation or 'framing' of accurate information can dramatically alter its interpretation, potentially leading to misinformation. We highlight this issue through real-world examples, demonstrating how shifts in narrative frames can transmute fact-based information into misinformation. To tackle this challenge, we propose an innovative approach leveraging the power of pre-trained Large Language Models and deep neural networks to detect misinformation originating from accurate facts portrayed under different frames. These advanced AI techniques offer unprecedented capabilities in identifying complex patterns within unstructured data critical for examining the subtleties of narrative frames. The objective of this paper is to bridge a significant research gap in the AI domain, providing valuable insights and methodologies for tackling framing-induced misinformation, thus contributing to the advancement of responsible and trustworthy AI technologies. Several experiments are intensively conducted and experimental results explicitly demonstrate the various impact of elements of framing theory proving the rationale of applying framing theory to increase the performance in misinformation detection.", "categories": ["cs.CL"]}
+{"id": "2402.14268", "date": "2024-02-22", "title": "Can Large Language Models Detect Misinformation in Scientific News Reporting?", "abstract": "Scientific facts are often spun in the popular press with the intent to influence public opinion and action, as was evidenced during the COVID-19 pandemic. Automatic detection of misinformation in the scientific domain is challenging because of the distinct styles of writing in these two media types and is still in its nascence. Most research on the validity of scientific reporting treats this problem as a claim verification challenge. In doing so, significant expert human effort is required to generate appropriate claims. Our solution bypasses this step and addresses a more real-world scenario where such explicit, labeled claims may not be available. The central research question of this paper is whether it is possible to use large language models (LLMs) to detect misinformation in scientific reporting. To this end, we first present a new labeled dataset SciNews, containing 2.4k scientific news stories drawn from trusted and untrustworthy sources, paired with related abstracts from the CORD-19 database. Our dataset includes both human-written and LLM-generated news articles, making it more comprehensive in terms of capturing the growing trend of using LLMs to generate popular press articles. Then, we identify dimensions of scientific validity in science news articles and explore how this can be integrated into the automated detection of scientific misinformation. We propose several baseline architectures using LLMs to automatically detect false representations of scientific findings in the popular press. For each of these architectures, we use several prompt engineering strategies including zero-shot, few-shot, and chain-of-thought prompting. We also test these architectures and prompting strategies on GPT-3.5, GPT-4, and Llama2-7B, Llama2-13B.", "categories": ["cs.AI", "cs.CL"]}
+{"id": "2403.00037", "date": "2024-02-29", "title": "Evolving to the Future: Unseen Event Adaptive Fake News Detection on Social Media", "abstract": "With the rapid development of social media, the wide dissemination of fake news on social media is increasingly threatening both individuals and society. One of the unique challenges for fake news detection on social media is how to detect fake news on future events. Recently, numerous fake news detection models that utilize textual information and the propagation structure of posts have been proposed. Unfortunately, most of the existing approaches can hardly handle this challenge since they rely heavily on event-specific features for prediction and cannot generalize to unseen events. To address this, we introduce \\textbf{F}uture \\textbf{AD}aptive \\textbf{E}vent-based Fake news Detection (FADE) framework. Specifically, we train a target predictor through an adaptive augmentation strategy and graph contrastive learning to obtain higher-quality features and make more accurate overall predictions. Simultaneously, we independently train an event-only predictor to obtain biased predictions. We further mitigate event bias by subtracting the event-only predictor's output from the target predictor's output to obtain the final prediction. Encouraging results from experiments designed to emulate real-world social media conditions validate the effectiveness of our method in comparison to existing state-of-the-art approaches.", "categories": ["cs.AI", "cs.CL"]}
+{"id": "2403.01988", "date": "2024-03-04", "title": "FKA-Owl: Advancing Multimodal Fake News Detection through Knowledge-Augmented LVLMs", "abstract": "The massive generation of multimodal fake news involving both text and images exhibits substantial distribution discrepancies, prompting the need for generalized detectors. However, the insulated nature of training restricts the capability of classical detectors to obtain open-world facts. While Large Vision-Language Models (LVLMs) have encoded rich world knowledge, they are not inherently tailored for combating fake news and struggle to comprehend local forgery details. In this paper, we propose FKA-Owl, a novel framework that leverages forgery-specific knowledge to augment LVLMs, enabling them to reason about manipulations effectively. The augmented forgery-specific knowledge includes semantic correlation between text and images, and artifact trace in image manipulation. To inject these two kinds of knowledge into the LVLM, we design two specialized modules to establish their representations, respectively. The encoded knowledge embeddings are then incorporated into LVLMs. Extensive experiments on the public benchmark demonstrate that FKA-Owl achieves superior cross-domain performance compared to previous methods. Code is publicly available at https://liuxuannan.github.io/FKA_Owl.github.io/.", "categories": ["cs.CL"]}
+{"id": "2403.03170", "date": "2024-03-05", "title": "SNIFFER: Multimodal Large Language Model for Explainable Out-of-Context Misinformation Detection", "abstract": "Misinformation is a prevalent societal issue due to its potential high risks. Out-of-context (OOC) misinformation, where authentic images are repurposed with false text, is one of the easiest and most effective ways to mislead audiences. Current methods focus on assessing image-text consistency but lack convincing explanations for their judgments, which is essential for debunking misinformation. While Multimodal Large Language Models (MLLMs) have rich knowledge and innate capability for visual reasoning and explanation generation, they still lack sophistication in understanding and discovering the subtle crossmodal differences. In this paper, we introduce SNIFFER, a novel multimodal large language model specifically engineered for OOC misinformation detection and explanation. SNIFFER employs two-stage instruction tuning on InstructBLIP. The first stage refines the model's concept alignment of generic objects with news-domain entities and the second stage leverages language-only GPT-4 generated OOC-specific instruction data to fine-tune the model's discriminatory powers. Enhanced by external tools and retrieval, SNIFFER not only detects inconsistencies between text and image but also utilizes external knowledge for contextual verification. Our experiments show that SNIFFER surpasses the original MLLM by over 40% and outperforms state-of-the-art methods in detection accuracy. SNIFFER also provides accurate and persuasive explanations as validated by quantitative and human evaluations.", "categories": ["cs.AI", "cs.CL", "cs.CV"]}
+{"id": "2403.09092", "date": "2024-03-14", "title": "MCFEND: A Multi-source Benchmark Dataset for Chinese Fake News Detection", "abstract": "The prevalence of fake news across various online sources has had a significant influence on the public. Existing Chinese fake news detection datasets are limited to news sourced solely from Weibo. However, fake news originating from multiple sources exhibits diversity in various aspects, including its content and social context. Methods trained on purely one single news source can hardly be applicable to real-world scenarios. Our pilot experiment demonstrates that the F1 score of the state-of-the-art method that learns from a large Chinese fake news detection dataset, Weibo-21, drops significantly from 0.943 to 0.470 when the test data is changed to multi-source news data, failing to identify more than one-third of the multi-source fake news. To address this limitation, we constructed the first multi-source benchmark dataset for Chinese fake news detection, termed MCFEND, which is composed of news we collected from diverse sources such as social platforms, messaging apps, and traditional online news outlets. Notably, such news has been fact-checked by 14 authoritative fact-checking agencies worldwide. In addition, various existing Chinese fake news detection methods are thoroughly evaluated on our proposed dataset in cross-source, multi-source, and unseen source ways. MCFEND, as a benchmark dataset, aims to advance Chinese fake news detection approaches in real-world scenarios.", "categories": ["cs.AI", "cs.CL"]}
+{"id": "2403.09747", "date": "2024-03-14", "title": "Re-Search for The Truth: Multi-round Retrieval-augmented Large Language Models are Strong Fake News Detectors", "abstract": "The proliferation of fake news has had far-reaching implications on politics, the economy, and society at large. While Fake news detection methods have been employed to mitigate this issue, they primarily depend on two essential elements: the quality and relevance of the evidence, and the effectiveness of the verdict prediction mechanism. Traditional methods, which often source information from static repositories like Wikipedia, are limited by outdated or incomplete data, particularly for emerging or rare claims. Large Language Models (LLMs), known for their remarkable reasoning and generative capabilities, introduce a new frontier for fake news detection. However, like traditional methods, LLM-based solutions also grapple with the limitations of stale and long-tail knowledge. Additionally, retrieval-enhanced LLMs frequently struggle with issues such as low-quality evidence retrieval and context length constraints. To address these challenges, we introduce a novel, retrieval-augmented LLMs framework--the first of its kind to automatically and strategically extract key evidence from web sources for claim verification. Employing a multi-round retrieval strategy, our framework ensures the acquisition of sufficient, relevant evidence, thereby enhancing performance. Comprehensive experiments across three real-world datasets validate the framework's superiority over existing methods. Importantly, our model not only delivers accurate verdicts but also offers human-readable explanations to improve result interpretability.", "categories": ["cs.AI", "cs.CL"]}
+{"id": "2403.09858", "date": "2024-03-14", "title": "FakeWatch: A Framework for Detecting Fake News to Ensure Credible Elections", "abstract": "In today's technologically driven world, the rapid spread of fake news, particularly during critical events like elections, poses a growing threat to the integrity of information. To tackle this challenge head-on, we introduce FakeWatch, a comprehensive framework carefully designed to detect fake news. Leveraging a newly curated dataset of North American election-related news articles, we construct robust classification models. Our framework integrates a model hub comprising of both traditional machine learning (ML) techniques, and state-of-the-art Language Models (LMs) to discern fake news effectively. Our objective is to provide the research community with adaptable and precise classification models adept at identifying fake news for the elections agenda. Quantitative evaluations of fake news classifiers on our dataset reveal that, while state-of-the-art LMs exhibit a slight edge over traditional ML models, classical models remain competitive due to their balance of accuracy and computational efficiency. Additionally, qualitative analyses shed light on patterns within fake news articles. We provide our labeled data at https://huggingface.co/datasets/newsmediabias/fake_news_elections_labelled_data and model https://huggingface.co/newsmediabias/FakeWatch for reproducibility and further research.", "categories": ["cs.CL"]}
+{"id": "2403.10281", "date": "2024-03-15", "title": "Team Trifecta at Factify5WQA: Setting the Standard in Fact Verification with Fine-Tuning", "abstract": "In this paper, we present Pre-CoFactv3, a comprehensive framework comprised of Question Answering and Text Classification components for fact verification. Leveraging In-Context Learning, Fine-tuned Large Language Models (LLMs), and the FakeNet model, we address the challenges of fact verification. Our experiments explore diverse approaches, comparing different Pre-trained LLMs, introducing FakeNet, and implementing various ensemble methods. Notably, our team, Trifecta, secured first place in the AAAI-24 Factify 3.0 Workshop, surpassing the baseline accuracy by 103% and maintaining a 70% lead over the second competitor. This success underscores the efficacy of our approach and its potential contributions to advancing fact verification research.", "categories": ["cs.AI", "cs.CL", "cs.LG"]}
+{"id": "2403.12481", "date": "2024-03-19", "title": "TT-BLIP: Enhancing Fake News Detection Using BLIP and Tri-Transformer", "abstract": "Detecting fake news has received a lot of attention. Many previous methods concatenate independently encoded unimodal data, ignoring the benefits of integrated multimodal information. Also, the absence of specialized feature extraction for text and images further limits these methods. This paper introduces an end-to-end model called TT-BLIP that applies the bootstrapping language-image pretraining for unified vision-language understanding and generation (BLIP) for three types of information: BERT and BLIPTxt for text, ResNet and BLIPImg for images, and bidirectional BLIP encoders for multimodal information. The Multimodal Tri-Transformer fuses tri-modal features using three types of multi-head attention mechanisms, ensuring integrated modalities for enhanced representations and improved multimodal data analysis. The experiments are performed using two fake news datasets, Weibo and Gossipcop. The results indicate TT-BLIP outperforms the state-of-the-art models.", "categories": ["cs.CV", "cs.LG"]}
+{"id": "2403.14037", "date": "2024-03-20", "title": "Ax-to-Grind Urdu: Benchmark Dataset for Urdu Fake News Detection", "abstract": "Misinformation can seriously impact society, affecting anything from public opinion to institutional confidence and the political horizon of a state. Fake News (FN) proliferation on online websites and Online Social Networks (OSNs) has increased profusely. Various fact-checking websites include news in English and barely provide information about FN in regional languages. Thus the Urdu FN purveyors cannot be discerned using factchecking portals. SOTA approaches for Fake News Detection (FND) count upon appropriately labelled and large datasets. FND in regional and resource-constrained languages lags due to the lack of limited-sized datasets and legitimate lexical resources. The previous datasets for Urdu FND are limited-sized, domain-restricted, publicly unavailable and not manually verified where the news is translated from English into Urdu. In this paper, we curate and contribute the first largest publicly available dataset for Urdu FND, Ax-to-Grind Urdu, to bridge the identified gaps and limitations of existing Urdu datasets in the literature. It constitutes 10,083 fake and real news on fifteen domains collected from leading and authentic Urdu newspapers and news channel websites in Pakistan and India. FN for the Ax-to-Grind dataset is collected from websites and crowdsourcing. The dataset contains news items in Urdu from the year 2017 to the year 2023. Expert journalists annotated the dataset. We benchmark the dataset with an ensemble model of mBERT,XLNet, and XLM RoBERTa. The selected models are originally trained on multilingual large corpora. The results of the proposed model are based on performance metrics, F1-score, accuracy, precision, recall and MCC value.", "categories": ["cs.AI", "cs.CL"]}
+{"id": "2403.16099", "date": "2024-03-24", "title": "A Multi-Label Dataset of French Fake News: Human and Machine Insights", "abstract": "We present a corpus of 100 documents, OBSINFOX, selected from 17 sources of French press considered unreliable by expert agencies, annotated using 11 labels by 8 annotators. By collecting more labels than usual, by more annotators than is typically done, we can identify features that humans consider as characteristic of fake news, and compare them to the predictions of automated classifiers. We present a topic and genre analysis using Gate Cloud, indicative of the prevalence of satire-like text in the corpus. We then use the subjectivity analyzer VAGO, and a neural version of it, to clarify the link between ascriptions of the label Subjective and ascriptions of the label Fake News. The annotated dataset is available online at the following url: https://github.com/obs-info/obsinfox Keywords: Fake News, Multi-Labels, Subjectivity, Vagueness, Detail, Opinion, Exaggeration, French Press", "categories": ["cs.CL", "cs.LG"]}
+{"id": "2403.18249", "date": "2024-03-27", "title": "Exploring the Deceptive Power of LLM-Generated Fake News: A Study of Real-World Detection Challenges", "abstract": "Recent advancements in Large Language Models (LLMs) have enabled the creation of fake news, particularly in complex fields like healthcare. Studies highlight the gap in the deceptive power of LLM-generated fake news with and without human assistance, yet the potential of prompting techniques has not been fully explored. Thus, this work aims to determine whether prompting strategies can effectively narrow this gap. Current LLM-based fake news attacks require human intervention for information gathering and often miss details and fail to maintain context consistency. Therefore, to better understand threat tactics, we propose a strong fake news attack method called conditional Variational-autoencoder-Like Prompt (VLPrompt). Unlike current methods, VLPrompt eliminates the need for additional data collection while maintaining contextual coherence and preserving the intricacies of the original text. To propel future research on detecting VLPrompt attacks, we created a new dataset named VLPrompt fake news (VLPFN) containing real and fake texts. Our experiments, including various detection methods and novel human study metrics, were conducted to assess their performance on our dataset, yielding numerous findings.", "categories": ["cs.CL"]}
+{"id": "2404.01336", "date": "2024-03-30", "title": "FineFake: A Knowledge-Enriched Dataset for Fine-Grained Multi-Domain Fake News Detection", "abstract": "Existing benchmarks for fake news detection have significantly contributed to the advancement of models in assessing the authenticity of news content. However, these benchmarks typically focus solely on news pertaining to a single semantic topic or originating from a single platform, thereby failing to capture the diversity of multi-domain news in real scenarios. In order to understand fake news across various domains, the external knowledge and fine-grained annotations are indispensable to provide precise evidence and uncover the diverse underlying strategies for fabrication, which are also ignored by existing benchmarks. To address this gap, we introduce a novel multi-domain knowledge-enhanced benchmark with fine-grained annotations, named \\textbf{FineFake}. FineFake encompasses 16,909 data samples spanning six semantic topics and eight platforms. Each news item is enriched with multi-modal content, potential social context, semi-manually verified common knowledge, and fine-grained annotations that surpass conventional binary labels. Furthermore, we formulate three challenging tasks based on FineFake and propose a knowledge-enhanced domain adaptation network. Extensive experiments are conducted on FineFake under various scenarios, providing accurate and reliable benchmarks for future endeavors. The entire FineFake project is publicly accessible as an open-source repository at \\url{https://github.com/Accuser907/FineFake}.", "categories": ["cs.AI", "cs.CL"]}
+{"id": "2404.01345", "date": "2024-03-31", "title": "Enhancing Bangla Fake News Detection Using Bidirectional Gated Recurrent Units and Deep Learning Techniques", "abstract": "The rise of fake news has made the need for effective detection methods, including in languages other than English, increasingly important. The study aims to address the challenges of Bangla which is considered a less important language. To this end, a complete dataset containing about 50,000 news items is proposed. Several deep learning models have been tested on this dataset, including the bidirectional gated recurrent unit (GRU), the long short-term memory (LSTM), the 1D convolutional neural network (CNN), and hybrid architectures. For this research, we assessed the efficacy of the model utilizing a range of useful measures, including recall, precision, F1 score, and accuracy. This was done by employing a big application. We carry out comprehensive trials to show the effectiveness of these models in identifying bogus news in Bangla, with the Bidirectional GRU model having a stunning accuracy of 99.16%. Our analysis highlights the importance of dataset balance and the need for continual improvement efforts to a substantial degree. This study makes a major contribution to the creation of Bangla fake news detecting systems with limited resources, thereby setting the stage for future improvements in the detection process.", "categories": ["cs.CL", "cs.LG"]}
+{"id": "2404.03021", "date": "2024-04-03", "title": "Blessing or curse? A survey on the Impact of Generative AI on Fake News", "abstract": "Fake news significantly influence our society. They impact consumers, voters, and many other societal groups. While Fake News exist for a centuries, Generative AI brings fake news on a new level. It is now possible to automate the creation of masses of high-quality individually targeted Fake News. On the other end, Generative AI can also help detecting Fake News. Both fields are young but developing fast. This survey provides a comprehensive examination of the research and practical use of Generative AI for Fake News detection and creation in 2024. Following the Structured Literature Survey approach, the paper synthesizes current results in the following topic clusters 1) enabling technologies, 2) creation of Fake News, 3) case study social media as most relevant distribution channel, 4) detection of Fake News, and 5) deepfakes as upcoming technology. The article also identifies current challenges and open issues.", "categories": ["cs.AI", "cs.CL"]}
+{"id": "2404.16859", "date": "2024-04-11", "title": "Rumour Evaluation with Very Large Language Models", "abstract": "Conversational prompt-engineering-based large language models (LLMs) have enabled targeted control over the output creation, enhancing versatility, adaptability and adhoc retrieval. From another perspective, digital misinformation has reached alarming levels. The anonymity, availability and reach of social media offer fertile ground for rumours to propagate. This work proposes to leverage the advancement of prompting-dependent LLMs to combat misinformation by extending the research efforts of the RumourEval task on its Twitter dataset. To the end, we employ two prompting-based LLM variants (GPT-3.5-turbo and GPT-4) to extend the two RumourEval subtasks: (1) veracity prediction, and (2) stance classification. For veracity prediction, three classifications schemes are experimented per GPT variant. Each scheme is tested in zero-, one- and few-shot settings. Our best results outperform the precedent ones by a substantial margin. For stance classification, prompting-based-approaches show comparable performance to prior results, with no improvement over finetuning methods. Rumour stance subtask is also extended beyond the original setting to allow multiclass classification. All of the generated predictions for both subtasks are equipped with confidence scores determining their trustworthiness degree according to the LLM, and post-hoc justifications for explainability and interpretability purposes. Our primary aim is AI for social good.", "categories": ["cs.CL"]}
+{"id": "2404.13192", "date": "2024-04-19", "title": "Heterogeneous Subgraph Transformer for Fake News Detection", "abstract": "Fake news is pervasive on social media, inflicting substantial harm on public discourse and societal well-being. We investigate the explicit structural information and textual features of news pieces by constructing a heterogeneous graph concerning the relations among news topics, entities, and content. Through our study, we reveal that fake news can be effectively detected in terms of the atypical heterogeneous subgraphs centered on them, which encapsulate the essential semantics and intricate relations between news elements. However, suffering from the heterogeneity, exploring such heterogeneous subgraphs remains an open problem. To bridge the gap, this work proposes a heterogeneous subgraph transformer (HeteroSGT) to exploit subgraphs in our constructed heterogeneous graph. In HeteroSGT, we first employ a pre-trained language model to derive both word-level and sentence-level semantics. Then the random walk with restart (RWR) is applied to extract subgraphs centered on each news, which are further fed to our proposed subgraph Transformer to quantify the authenticity. Extensive experiments on five real-world datasets demonstrate the superior performance of HeteroSGT over five baselines. Further case and ablation studies validate our motivation and demonstrate that performance improvement stems from our specially designed components.", "categories": ["cs.AI", "cs.CL"]}
+{"id": "2404.15673", "date": "2024-04-24", "title": "Augmented CARDS: A machine learning approach to identifying triggers of climate change misinformation on Twitter", "abstract": "Misinformation about climate change poses a significant threat to societal well-being, prompting the urgent need for effective mitigation strategies. However, the rapid proliferation of online misinformation on social media platforms outpaces the ability of fact-checkers to debunk false claims. Automated detection of climate change misinformation offers a promising solution. In this study, we address this gap by developing a two-step hierarchical model, the Augmented CARDS model, specifically designed for detecting contrarian climate claims on Twitter. Furthermore, we apply the Augmented CARDS model to five million climate-themed tweets over a six-month period in 2022. We find that over half of contrarian climate claims on Twitter involve attacks on climate actors or conspiracy theories. Spikes in climate contrarianism coincide with one of four stimuli: political events, natural events, contrarian influencers, or convinced influencers. Implications for automated responses to climate misinformation are discussed.", "categories": ["cs.LG"]}
+{"id": "2404.15744", "date": "2024-04-24", "title": "A General Black-box Adversarial Attack on Graph-based Fake News Detectors", "abstract": "Graph Neural Network (GNN)-based fake news detectors apply various methods to construct graphs, aiming to learn distinctive news embeddings for classification. Since the construction details are unknown for attackers in a black-box scenario, it is unrealistic to conduct the classical adversarial attacks that require a specific adjacency matrix. In this paper, we propose the first general black-box adversarial attack framework, i.e., General Attack via Fake Social Interaction (GAFSI), against detectors based on different graph structures. Specifically, as sharing is an important social interaction for GNN-based fake news detectors to construct the graph, we simulate sharing behaviors to fool the detectors. Firstly, we propose a fraudster selection module to select engaged users leveraging local and global information. In addition, a post injection module guides the selected users to create shared relations by sending posts. The sharing records will be added to the social context, leading to a general attack against different detectors. Experimental results on empirical datasets demonstrate the effectiveness of GAFSI.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2405.01593", "date": "2024-04-30", "title": "Large Language Model Agent for Fake News Detection", "abstract": "In the current digital era, the rapid spread of misinformation on online platforms presents significant challenges to societal well-being, public trust, and democratic processes, influencing critical decision making and public opinion. To address these challenges, there is a growing need for automated fake news detection mechanisms. Pre-trained large language models (LLMs) have demonstrated exceptional capabilities across various natural language processing (NLP) tasks, prompting exploration into their potential for verifying news claims. Instead of employing LLMs in a non-agentic way, where LLMs generate responses based on direct prompts in a single shot, our work introduces FactAgent, an agentic approach of utilizing LLMs for fake news detection. FactAgent enables LLMs to emulate human expert behavior in verifying news claims without any model training, following a structured workflow. This workflow breaks down the complex task of news veracity checking into multiple sub-steps, where LLMs complete simple tasks using their internal knowledge or external tools. At the final step of the workflow, LLMs integrate all findings throughout the workflow to determine the news claim's veracity. Compared to manual human verification, FactAgent offers enhanced efficiency. Experimental studies demonstrate the effectiveness of FactAgent in verifying claims without the need for any training process. Moreover, FactAgent provides transparent explanations at each step of the workflow and during final decision-making, offering insights into the reasoning process of fake news detection for end users. FactAgent is highly adaptable, allowing for straightforward updates to its tools that LLMs can leverage within the workflow, as well as updates to the workflow itself using domain knowledge. This adaptability enables FactAgent's application to news verification across various domains.", "categories": ["cs.AI", "cs.CL"]}
+{"id": "2405.06668", "date": "2024-05-03", "title": "Exposing and Explaining Fake News On-the-Fly", "abstract": "Social media platforms enable the rapid dissemination and consumption of information. However, users instantly consume such content regardless of the reliability of the shared data. Consequently, the latter crowdsourcing model is exposed to manipulation. This work contributes with an explainable and online classification method to recognize fake news in real-time. The proposed method combines both unsupervised and supervised Machine Learning approaches with online created lexica. The profiling is built using creator-, content- and context-based features using Natural Language Processing techniques. The explainable classification mechanism displays in a dashboard the features selected for classification and the prediction confidence. The performance of the proposed solution has been validated with real data sets from Twitter and the results attain 80 % accuracy and macro F-measure. This proposal is the first to jointly provide data stream processing, profiling, classification and explainability. Ultimately, the proposed early detection, isolation and explanation of fake news contribute to increase the quality and trustworthiness of social media contents.", "categories": ["cs.AI", "cs.CL"]}
+{"id": "2405.03153", "date": "2024-05-06", "title": "Exploring the Potential of the Large Language Models (LLMs) in Identifying Misleading News Headlines", "abstract": "In the digital age, the prevalence of misleading news headlines poses a significant challenge to information integrity, necessitating robust detection mechanisms. This study explores the efficacy of Large Language Models (LLMs) in identifying misleading versus non-misleading news headlines. Utilizing a dataset of 60 articles, sourced from both reputable and questionable outlets across health, science & tech, and business domains, we employ three LLMs- ChatGPT-3.5, ChatGPT-4, and Gemini-for classification. Our analysis reveals significant variance in model performance, with ChatGPT-4 demonstrating superior accuracy, especially in cases with unanimous annotator agreement on misleading headlines. The study emphasizes the importance of human-centered evaluation in developing LLMs that can navigate the complexities of misinformation detection, aligning technical proficiency with nuanced human judgment. Our findings contribute to the discourse on AI ethics, emphasizing the need for models that are not only technically advanced but also ethically aligned and sensitive to the subtleties of human interpretation.", "categories": ["cs.CL", "cs.LG"]}
+{"id": "2405.03371", "date": "2024-05-06", "title": "Explainable Fake News Detection With Large Language Model via Defense Among Competing Wisdom", "abstract": "Most fake news detection methods learn latent feature representations based on neural networks, which makes them black boxes to classify a piece of news without giving any justification. Existing explainable systems generate veracity justifications from investigative journalism, which suffer from debunking delayed and low efficiency. Recent studies simply assume that the justification is equivalent to the majority opinions expressed in the wisdom of crowds. However, the opinions typically contain some inaccurate or biased information since the wisdom of crowds is uncensored. To detect fake news from a sea of diverse, crowded and even competing narratives, in this paper, we propose a novel defense-based explainable fake news detection framework. Specifically, we first propose an evidence extraction module to split the wisdom of crowds into two competing parties and respectively detect salient evidences. To gain concise insights from evidences, we then design a prompt-based module that utilizes a large language model to generate justifications by inferring reasons towards two possible veracities. Finally, we propose a defense-based inference module to determine veracity via modeling the defense among these justifications. Extensive experiments conducted on two real-world benchmarks demonstrate that our proposed method outperforms state-of-the-art baselines in terms of fake news detection and provides high-quality justifications.", "categories": ["cs.CL"]}
+{"id": "2405.04165", "date": "2024-05-07", "title": "LingML: Linguistic-Informed Machine Learning for Enhanced Fake News Detection", "abstract": "Nowadays, Information spreads at an unprecedented pace in social media and discerning truth from misinformation and fake news has become an acute societal challenge. Machine learning (ML) models have been employed to identify fake news but are far from perfect with challenging problems like limited accuracy, interpretability, and generalizability. In this paper, we enhance ML-based solutions with linguistics input and we propose LingML, linguistic-informed ML, for fake news detection. We conducted an experimental study with a popular dataset on fake news during the pandemic. The experiment results show that our proposed solution is highly effective. There are fewer than two errors out of every ten attempts with only linguistic input used in ML and the knowledge is highly explainable. When linguistics input is integrated with advanced large-scale ML models for natural language processing, our solution outperforms existing ones with 1.8% average error rate. LingML creates a new path with linguistics to push the frontier of effective and efficient fake news detection. It also sheds light on real-world multi-disciplinary applications requiring both ML and domain expertise to achieve optimal performance.", "categories": ["cs.CL"]}
+{"id": "2405.13094", "date": "2024-05-21", "title": "Rumor Detection on Social Media with Reinforcement Learning-based Key Propagation Graph Generator", "abstract": "The spread of rumors on social media, particularly during significant events like the US elections and the COVID-19 pandemic, poses a serious threat to social stability and public health. Current rumor detection methods primarily rely on propagation graphs to improve the model performance. However, the effectiveness of these methods is often compromised by noisy and irrelevant structures in the propagation process. To tackle this issue, techniques such as weight adjustment and data augmentation have been proposed. However, they depend heavily on rich original propagation structures, limiting their effectiveness in handling rumors that lack sufficient propagation information, especially in the early stages of dissemination. In this work, we introduce the Key Propagation Graph Generator (KPG), a novel reinforcement learning-based framework, that generates contextually coherent and informative propagation patterns for events with insufficient topology information and identifies significant substructures in events with redundant and noisy propagation structures. KPG comprises two key components: the Candidate Response Generator (CRG) and the Ending Node Selector (ENS). CRG learns latent variable distributions from refined propagation patterns to eliminate noise and generate new candidates for ENS, while ENS identifies the most influential substructures in propagation graphs and provides training data for CRG. Furthermore, we develop an end-to-end framework that utilizes rewards derived from a pre-trained graph neural network to guide the training process. The resulting key propagation graphs are then employed in downstream rumor detection tasks. Extensive experiments conducted on four datasets demonstrate that KPG outperforms current state-of-the-art methods.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2405.16631", "date": "2024-05-26", "title": "Let Silence Speak: Enhancing Fake News Detection with Generated Comments from Large Language Models", "abstract": "Fake news detection plays a crucial role in protecting social media users and maintaining a healthy news ecosystem. Among existing works, comment-based fake news detection methods are empirically shown as promising because comments could reflect users' opinions, stances, and emotions and deepen models' understanding of fake news. Unfortunately, due to exposure bias and users' different willingness to comment, it is not easy to obtain diverse comments in reality, especially for early detection scenarios. Without obtaining the comments from the ``silent'' users, the perceived opinions may be incomplete, subsequently affecting news veracity judgment. In this paper, we explore the possibility of finding an alternative source of comments to guarantee the availability of diverse comments, especially those from silent users. Specifically, we propose to adopt large language models (LLMs) as a user simulator and comment generator, and design GenFEND, a generated feedback-enhanced detection framework, which generates comments by prompting LLMs with diverse user profiles and aggregating generated comments from multiple subpopulation groups. Experiments demonstrate the effectiveness of GenFEND and further analysis shows that the generated comments cover more diverse users and could even be more effective than actual comments.", "categories": ["cs.CL"]}
+{"id": "2406.15443", "date": "2024-05-30", "title": "ExU: AI Models for Examining Multilingual Disinformation Narratives and Understanding their Spread", "abstract": "Addressing online disinformation requires analysing narratives across languages to help fact-checkers and journalists sift through large amounts of data. The ExU project focuses on developing AI-based models for multilingual disinformation analysis, addressing the tasks of rumour stance classification and claim retrieval. We describe the ExU project proposal and summarise the results of a user requirements survey regarding the design of tools to support fact-checking.", "categories": ["cs.AI", "cs.CL"]}
+{"id": "2406.04368", "date": "2024-05-31", "title": "SocialNLP Fake-EmoReact 2021 Challenge Overview: Predicting Fake Tweets from Their Replies and GIFs", "abstract": "This paper provides an overview of the Fake-EmoReact 2021 Challenge, held at the 9th SocialNLP Workshop, in conjunction with NAACL 2021. The challenge requires predicting the authenticity of tweets using reply context and augmented GIF categories from EmotionGIF dataset. We offer the Fake-EmoReact dataset with more than 453k as the experimental materials, where every tweet is labeled with authenticity. Twenty-four teams registered to participate in this challenge, and 5 submitted their results successfully in the evaluation phase. The best team achieves 93.9 on Fake-EmoReact 2021 dataset using F1 score. In addition, we show the definition of share task, data collection, and the teams' performance that joined this challenge and their approaches.", "categories": ["cs.AI", "cs.CL"]}
+{"id": "2406.10238", "date": "2024-06-02", "title": "Early Detection of Misinformation for Infodemic Management: A Domain Adaptation Approach", "abstract": "An infodemic refers to an enormous amount of true information and misinformation disseminated during a disease outbreak. Detecting misinformation at the early stage of an infodemic is key to reduce its harm to public health. An early stage infodemic is characterized by a large volume of unlabeled information concerning a disease. As a result, conventional misinformation detection methods are not suitable for this misinformation detection task because they rely on labeled information in the infodemic domain to train their models. To address this limitation, state-of-the-art methods learn their models using labeled information in other domains to detect misinformation in the infodemic domain. The efficacy of these methods depends on their ability to mitigate both covariate shift (i.e., differences in feature distributions) and concept shift (i.e., differences in labeling patterns) between the infodemic domain and the domains from which they leverage labeled information. However, these methods focus on mitigating covariate shift but overlook concept shift, rendering them less effective for the task. In response, we theoretically show the necessity of tackling both covariate and concept shifts as well as how to operationalize each of them. Built on the theoretical analysis, we develop a novel misinformation detection method that addresses both covariate and concept shifts. Using real-world datasets, we conduct extensive empirical evaluations to demonstrate the superior performance of our method over state-of-the-art misinformation detection methods as well as prevalent domain adaptation methods that can be tailored to solve the misinformation detection task.", "categories": ["cs.CL", "cs.LG"]}
+{"id": "2406.06584", "date": "2024-06-05", "title": "Evaluating the Efficacy of Large Language Models in Detecting Fake News: A Comparative Analysis", "abstract": "In an era increasingly influenced by artificial intelligence, the detection of fake news is crucial, especially in contexts like election seasons where misinformation can have significant societal impacts. This study evaluates the effectiveness of various LLMs in identifying and filtering fake news content. Utilizing a comparative analysis approach, we tested four large LLMs -- GPT-4, Claude 3 Sonnet, Gemini Pro 1.0, and Mistral Large -- and two smaller LLMs -- Gemma 7B and Mistral 7B. By using fake news dataset samples from Kaggle, this research not only sheds light on the current capabilities and limitations of LLMs in fake news detection but also discusses the implications for developers and policymakers in enhancing AI-driven informational integrity.", "categories": ["cs.AI", "cs.CL"]}
+{"id": "2406.03916", "date": "2024-06-06", "title": "ArMeme: Propagandistic Content in Arabic Memes", "abstract": "With the rise of digital communication, memes have become a significant medium for cultural and political expression that is often used to mislead audiences. Identification of such misleading and persuasive multimodal content has become more important among various stakeholders, including social media platforms, policymakers, and the broader society as they often cause harm to individuals, organizations, and/or society. While there has been effort to develop AI-based automatic systems for resource-rich languages (e.g., English), it is relatively little to none for medium to low resource languages. In this study, we focused on developing an Arabic memes dataset with manual annotations of propagandistic content. We annotated ~6K Arabic memes collected from various social media platforms, which is a first resource for Arabic multimodal research. We provide a comprehensive analysis aiming to develop computational tools for their detection. We will make them publicly available for the community.", "categories": ["cs.AI", "cs.CL", "cs.CV"]}
+{"id": "2406.07430", "date": "2024-06-11", "title": "Learning Domain-Invariant Features for Out-of-Context News Detection", "abstract": "Out-of-context news is a common type of misinformation on online media platforms. This involves posting a caption, alongside a mismatched news image. Existing out-of-context news detection models only consider the scenario where pre-labeled data is available for each domain, failing to address the out-of-context news detection on unlabeled domains (e.g. news topics or agencies). In this work, we therefore focus on domain adaptive out-of-context news detection. In order to effectively adapt the detection model to unlabeled news topics or agencies, we propose ConDA-TTA (Contrastive Domain Adaptation with Test-Time Adaptation) which applies contrastive learning and maximum mean discrepancy (MMD) to learn domain-invariant features. In addition, we leverage test-time target domain statistics to further assist domain adaptation. Experimental results show that our approach outperforms baselines in most domain adaptation settings on two public datasets, by as much as 2.93% in F1 and 2.08% in accuracy.", "categories": ["cs.CL"]}
+{"id": "2406.10289", "date": "2024-06-12", "title": "VeraCT Scan: Retrieval-Augmented Fake News Detection with Justifiable Reasoning", "abstract": "The proliferation of fake news poses a significant threat not only by disseminating misleading information but also by undermining the very foundations of democracy. The recent advance of generative artificial intelligence has further exacerbated the challenge of distinguishing genuine news from fabricated stories. In response to this challenge, we introduce VeraCT Scan, a novel retrieval-augmented system for fake news detection. This system operates by extracting the core facts from a given piece of news and subsequently conducting an internet-wide search to identify corroborating or conflicting reports. Then sources' credibility is leveraged for information verification. Besides determining the veracity of news, we also provide transparent evidence and reasoning to support its conclusions, resulting in the interpretability and trust in the results. In addition to GPT-4 Turbo, Llama-2 13B is also fine-tuned for news content understanding, information verification, and reasoning. Both implementations have demonstrated state-of-the-art accuracy in the realm of fake news detection.", "categories": ["cs.AI", "cs.CL"]}
+{"id": "2406.08772", "date": "2024-06-13", "title": "MMFakeBench: A Mixed-Source Multimodal Misinformation Detection Benchmark for LVLMs", "abstract": "Current multimodal misinformation detection (MMD) methods often assume a single source and type of forgery for each sample, which is insufficient for real-world scenarios where multiple forgery sources coexist. The lack of a benchmark for mixed-source misinformation has hindered progress in this field. To address this, we introduce MMFakeBench, the first comprehensive benchmark for mixed-source MMD. MMFakeBench includes 3 critical sources: textual veracity distortion, visual veracity distortion, and cross-modal consistency distortion, along with 12 sub-categories of misinformation forgery types. We further conduct an extensive evaluation of 6 prevalent detection methods and 15 Large Vision-Language Models (LVLMs) on MMFakeBench under a zero-shot setting. The results indicate that current methods struggle under this challenging and realistic mixed-source MMD setting. Additionally, we propose MMD-Agent, a novel approach to integrate the reasoning, action, and tool-use capabilities of LVLM agents, significantly enhancing accuracy and generalization. We believe this study will catalyze future research into more realistic mixed-source multimodal misinformation and provide a fair evaluation of misinformation detection methods.", "categories": ["cs.CL", "cs.CV"]}
+{"id": "2406.09815", "date": "2024-06-14", "title": "Retrieval Augmented Fact Verification by Synthesizing Contrastive Arguments", "abstract": "The rapid propagation of misinformation poses substantial risks to public interest. To combat misinformation, large language models (LLMs) are adapted to automatically verify claim credibility. Nevertheless, existing methods heavily rely on the embedded knowledge within LLMs and / or black-box APIs for evidence collection, leading to subpar performance with smaller LLMs or upon unreliable context. In this paper, we propose retrieval augmented fact verification through the synthesis of contrasting arguments (RAFTS). Upon input claims, RAFTS starts with evidence retrieval, where we design a retrieval pipeline to collect and re-rank relevant documents from verifiable sources. Then, RAFTS forms contrastive arguments (i.e., supporting or refuting) conditioned on the retrieved evidence. In addition, RAFTS leverages an embedding model to identify informative demonstrations, followed by in-context prompting to generate the prediction and explanation. Our method effectively retrieves relevant documents as evidence and evaluates arguments from varying perspectives, incorporating nuanced information for fine-grained decision-making. Combined with informative in-context examples as prior, RAFTS achieves significant improvements to supervised and LLM baselines without complex prompts. We demonstrate the effectiveness of our method through extensive experiments, where RAFTS can outperform GPT-based methods with a significantly smaller 7B LLM.", "categories": ["cs.AI", "cs.CL"]}
+{"id": "2406.09884", "date": "2024-06-14", "title": "Enhancing Fake News Detection in Social Media via Label Propagation on Cross-modal Tweet Graph", "abstract": "Fake news detection in social media has become increasingly important due to the rapid proliferation of personal media channels and the consequential dissemination of misleading information. Existing methods, which primarily rely on multimodal features and graph-based techniques, have shown promising performance in detecting fake news. However, they still face a limitation, i.e., sparsity in graph connections, which hinders capturing possible interactions among tweets. This challenge has motivated us to explore a novel method that densifies the graph's connectivity to capture denser interaction better. Our method constructs a cross-modal tweet graph using CLIP, which encodes images and text into a unified space, allowing us to extract potential connections based on similarities in text and images. We then design a Feature Contextualization Network with Label Propagation (FCN-LP) to model the interaction among tweets as well as positive or negative correlations between predicted labels of connected tweets. The propagated labels from the graph are weighted and aggregated for the final detection. To enhance the model's generalization ability to unseen events, we introduce a domain generalization loss that ensures consistent features between tweets on seen and unseen events. We use three publicly available fake news datasets, Twitter, PHEME, and Weibo, for evaluation. Our method consistently improves the performance over the state-of-the-art methods on all benchmark datasets and effectively demonstrates its aptitude for generalizing fake news detection in social media.", "categories": ["cs.CL"]}
+{"id": "2406.10870", "date": "2024-06-16", "title": "COOL: Comprehensive Knowledge Enhanced Prompt Learning for Domain Adaptive Few-shot Fake News Detection", "abstract": "Most Fake News Detection (FND) methods often struggle with data scarcity for emerging news domain. Recently, prompt learning based on Pre-trained Language Models (PLM) has emerged as a promising approach in domain adaptive few-shot learning, since it greatly reduces the need for labeled data by bridging the gap between pre-training and downstream task. Furthermore, external knowledge is also helpful in verifying emerging news, as emerging news often involves timely knowledge that may not be contained in the PLM's outdated prior knowledge. To this end, we propose COOL, a Comprehensive knOwledge enhanced prOmpt Learning method for domain adaptive few-shot FND. Specifically, we propose a comprehensive knowledge extraction module to extract both structured and unstructured knowledge that are positively or negatively correlated with news from external sources, and adopt an adversarial contrastive enhanced hybrid prompt learning strategy to model the domain-invariant news-knowledge interaction pattern for FND. Experimental results demonstrate the superiority of COOL over various state-of-the-arts.", "categories": ["cs.CL"]}
+{"id": "2406.11093", "date": "2024-06-16", "title": "RAEmoLLM: Retrieval Augmented LLMs for Cross-Domain Misinformation Detection Using In-Context Learning Based on Emotional Information", "abstract": "Misinformation is prevalent in various fields such as education, politics, health, etc., causing significant harm to society. However, current methods for cross-domain misinformation detection rely on effort- and resource-intensive fine-tuning and complex model structures. With the outstanding performance of LLMs, many studies have employed them for misinformation detection. Unfortunately, they focus on in-domain tasks and do not incorporate significant sentiment and emotion features (which we jointly call {\\em affect}). In this paper, we propose RAEmoLLM, the first retrieval augmented (RAG) LLMs framework to address cross-domain misinformation detection using in-context learning based on affective information. RAEmoLLM includes three modules. (1) In the index construction module, we apply an emotional LLM to obtain affective embeddings from all domains to construct a retrieval database. (2) The retrieval module uses the database to recommend top K examples (text-label pairs) from source domain data for target domain contents. (3) These examples are adopted as few-shot demonstrations for the inference module to process the target domain content. The RAEmoLLM can effectively enhance the general performance of LLMs in cross-domain misinformation detection tasks through affect-based retrieval, without fine-tuning. We evaluate our framework on three misinformation benchmarks. Results show that RAEmoLLM achieves significant improvements compared to the other few-shot methods on three datasets, with the highest increases of 15.64%, 31.18%, and 15.73% respectively. This project is available at https://github.com/lzw108/RAEmoLLM.", "categories": ["cs.CL"]}
+{"id": "2406.11260", "date": "2024-06-17", "title": "Adversarial Style Augmentation via Large Language Model for Robust Fake News Detection", "abstract": "The spread of fake news harms individuals and presents a critical social challenge that must be addressed. Although numerous algorithmic and insightful features have been developed to detect fake news, many of these features can be manipulated with style-conversion attacks, especially with the emergence of advanced language models, making it more difficult to differentiate from genuine news. This study proposes adversarial style augmentation, AdStyle, designed to train a fake news detector that remains robust against various style-conversion attacks. The primary mechanism involves the strategic use of LLMs to automatically generate a diverse and coherent array of style-conversion attack prompts, enhancing the generation of particularly challenging prompts for the detector. Experiments indicate that our augmentation strategy significantly improves robustness and detection performance when evaluated on fake news benchmark datasets.", "categories": ["cs.AI", "cs.CL"]}
+{"id": "2406.11423", "date": "2024-06-17", "title": "Bridging Social Media and Search Engines: Dredge Words and the Detection of Unreliable Domains", "abstract": "Proactive content moderation requires platforms to rapidly and continuously evaluate the credibility of websites. Leveraging the direct and indirect paths users follow to unreliable websites, we develop a website credibility classification and discovery system that integrates both webgraph and large-scale social media contexts. We additionally introduce the concept of dredge words, terms or phrases for which unreliable domains rank highly on search engines, and provide the first exploration of their usage on social media. Our graph neural networks that combine webgraph and social media contexts generate to state-of-the-art results in website credibility classification and significantly improves the top-k identification of unreliable domains. Additionally, we release a novel dataset of dredge words, highlighting their strong connections to both social media and online commerce platforms.", "categories": ["cs.AI", "cs.CL", "cs.LG"]}
+{"id": "2406.12614", "date": "2024-06-18", "title": "EUvsDisinfo: A Dataset for Multilingual Detection of Pro-Kremlin Disinformation in News Articles", "abstract": "This work introduces EUvsDisinfo, a multilingual dataset of disinformation articles originating from pro-Kremlin outlets, along with trustworthy articles from credible / less biased sources. It is sourced directly from the debunk articles written by experts leading the EUvsDisinfo project. Our dataset is the largest to-date resource in terms of the overall number of articles and distinct languages. It also provides the largest topical and temporal coverage. Using this dataset, we investigate the dissemination of pro-Kremlin disinformation across different languages, uncovering language-specific patterns targeting certain disinformation topics. We further analyse the evolution of topic distribution over an eight-year period, noting a significant surge in disinformation content before the full-scale invasion of Ukraine in 2022. Lastly, we demonstrate the dataset's applicability in training models to effectively distinguish between disinformation and trustworthy content in multilingual settings.", "categories": ["cs.CL", "cs.LG"]}
+{"id": "2406.14012", "date": "2024-06-20", "title": "Seeing Through AI's Lens: Enhancing Human Skepticism Towards LLM-Generated Fake News", "abstract": "LLMs offer valuable capabilities, yet they can be utilized by malicious users to disseminate deceptive information and generate fake news. The growing prevalence of LLMs poses difficulties in crafting detection approaches that remain effective across various text domains. Additionally, the absence of precautionary measures for AI-generated news on online social platforms is concerning. Therefore, there is an urgent need to improve people's ability to differentiate between news articles written by humans and those produced by LLMs. By providing cues in human-written and LLM-generated news, we can help individuals increase their skepticism towards fake LLM-generated news. This paper aims to elucidate simple markers that help individuals distinguish between articles penned by humans and those created by LLMs. To achieve this, we initially collected a dataset comprising 39k news articles authored by humans or generated by four distinct LLMs with varying degrees of fake. We then devise a metric named Entropy-Shift Authorship Signature (ESAS) based on the information theory and entropy principles. The proposed ESAS ranks terms or entities, like POS tagging, within news articles based on their relevance in discerning article authorship. We demonstrate the effectiveness of our metric by showing the high accuracy attained by a basic method, i.e., TF-IDF combined with logistic regression classifier, using a small set of terms with the highest ESAS score. Consequently, we introduce and scrutinize these top ESAS-ranked terms to aid individuals in strengthening their skepticism towards LLM-generated fake news.", "categories": ["cs.AI", "cs.CL"]}
+{"id": "2406.16489", "date": "2024-06-24", "title": "Deepfake tweets automatic detection", "abstract": "This study addresses the critical challenge of detecting DeepFake tweets by leveraging advanced natural language processing (NLP) techniques to distinguish between genuine and AI-generated texts. Given the increasing prevalence of misinformation, our research utilizes the TweepFake dataset to train and evaluate various machine learning models. The objective is to identify effective strategies for recognizing DeepFake content, thereby enhancing the integrity of digital communications. By developing reliable methods for detecting AI-generated misinformation, this work contributes to a more trustworthy online information environment.", "categories": ["cs.CL"]}
+{"id": "2406.17992", "date": "2024-06-26", "title": "Catching Chameleons: Detecting Evolving Disinformation Generated using Large Language Models", "abstract": "Despite recent advancements in detecting disinformation generated by large language models (LLMs), current efforts overlook the ever-evolving nature of this disinformation. In this work, we investigate a challenging yet practical research problem of detecting evolving LLM-generated disinformation. Disinformation evolves constantly through the rapid development of LLMs and their variants. As a consequence, the detection model faces significant challenges. First, it is inefficient to train separate models for each disinformation generator. Second, the performance decreases in scenarios when evolving LLM-generated disinformation is encountered in sequential order. To address this problem, we propose DELD (Detecting Evolving LLM-generated Disinformation), a parameter-efficient approach that jointly leverages the general fact-checking capabilities of pre-trained language models (PLM) and the independent disinformation generation characteristics of various LLMs. In particular, the learned characteristics are concatenated sequentially to facilitate knowledge accumulation and transformation. DELD addresses the issue of label scarcity by integrating the semantic embeddings of disinformation with trainable soft prompts to elicit model-specific knowledge. Our experiments show that \\textit{DELD} significantly outperforms state-of-the-art methods. Moreover, our method provides critical insights into the unique patterns of disinformation generation across different LLMs, offering valuable perspectives in this line of research.", "categories": ["cs.AI", "cs.CL"]}
+{"id": "2407.00369", "date": "2024-06-29", "title": "How to Train Your Fact Verifier: Knowledge Transfer with Multimodal Open Models", "abstract": "Given the growing influx of misinformation across news and social media, there is a critical need for systems that can provide effective real-time verification of news claims. Large language or multimodal model based verification has been proposed to scale up online policing mechanisms for mitigating spread of false and harmful content. While these can potentially reduce burden on human fact-checkers, such efforts may be hampered by foundation model training data becoming outdated. In this work, we test the limits of improving foundation model performance without continual updating through an initial study of knowledge transfer using either existing intra- and inter- domain benchmarks or explanations generated from large language models (LLMs). We evaluate on 12 public benchmarks for fact-checking and misinformation detection as well as two other tasks relevant to content moderation -- toxicity and stance detection. Our results on two recent multi-modal fact-checking benchmarks, Mocheg and Fakeddit, indicate that knowledge transfer strategies can improve Fakeddit performance over the state-of-the-art by up to 1.7% and Mocheg performance by up to 2.9%.", "categories": ["cs.CL"]}
+{"id": "2407.00668", "date": "2024-06-30", "title": "HRDE: Retrieval-Augmented Large Language Models for Chinese Health Rumor Detection and Explainability", "abstract": "As people increasingly prioritize their health, the speed and breadth of health information dissemination on the internet have also grown. At the same time, the presence of false health information (health rumors) intermingled with genuine content poses a significant potential threat to public health. However, current research on Chinese health rumors still lacks a large-scale, public, and open-source dataset of health rumor information, as well as effective and reliable rumor detection methods. This paper addresses this gap by constructing a dataset containing 1.12 million health-related rumors (HealthRCN) through web scraping of common health-related questions and a series of data processing steps. HealthRCN is the largest known dataset of Chinese health information rumors to date. Based on this dataset, we propose retrieval-augmented large language models for Chinese health rumor detection and explainability (HRDE). This model leverages retrieved relevant information to accurately determine whether the input health information is a rumor and provides explanatory responses, effectively aiding users in verifying the authenticity of health information. In evaluation experiments, we compared multiple models and found that HRDE outperformed them all, including GPT-4-1106-Preview, in rumor detection accuracy and answer quality. HRDE achieved an average accuracy of 91.04% and an F1 score of 91.58%.", "categories": ["cs.CL"]}

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+{"id": "2307.03198", "date": "2023-07-04", "title": "A multilevel framework for AI governance", "abstract": "To realize the potential benefits and mitigate potential risks of AI, it is necessary to develop a framework of governance that conforms to ethics and fundamental human values. Although several organizations have issued guidelines and ethical frameworks for trustworthy AI, without a mediating governance structure, these ethical principles will not translate into practice. In this paper, we propose a multilevel governance approach that involves three groups of interdependent stakeholders: governments, corporations, and citizens. We examine their interrelationships through dimensions of trust, such as competence, integrity, and benevolence. The levels of governance combined with the dimensions of trust in AI provide practical insights that can be used to further enhance user experiences and inform public policy related to AI.", "categories": ["cs.AI"]}
+{"id": "2307.03718", "date": "2023-07-06", "title": "Frontier AI Regulation: Managing Emerging Risks to Public Safety", "abstract": "Advanced AI models hold the promise of tremendous benefits for humanity, but society needs to proactively manage the accompanying risks. In this paper, we focus on what we term \"frontier AI\" models: highly capable foundation models that could possess dangerous capabilities sufficient to pose severe risks to public safety. Frontier AI models pose a distinct regulatory challenge: dangerous capabilities can arise unexpectedly; it is difficult to robustly prevent a deployed model from being misused; and, it is difficult to stop a model's capabilities from proliferating broadly. To address these challenges, at least three building blocks for the regulation of frontier models are needed: (1) standard-setting processes to identify appropriate requirements for frontier AI developers, (2) registration and reporting requirements to provide regulators with visibility into frontier AI development processes, and (3) mechanisms to ensure compliance with safety standards for the development and deployment of frontier AI models. Industry self-regulation is an important first step. However, wider societal discussions and government intervention will be needed to create standards and to ensure compliance with them. We consider several options to this end, including granting enforcement powers to supervisory authorities and licensure regimes for frontier AI models. Finally, we propose an initial set of safety standards. These include conducting pre-deployment risk assessments; external scrutiny of model behavior; using risk assessments to inform deployment decisions; and monitoring and responding to new information about model capabilities and uses post-deployment. We hope this discussion contributes to the broader conversation on how to balance public safety risks and innovation benefits from advances at the frontier of AI development.", "categories": ["cs.AI"]}
+{"id": "2308.02033", "date": "2023-07-07", "title": "AI and the EU Digital Markets Act: Addressing the Risks of Bigness in Generative AI", "abstract": "As AI technology advances rapidly, concerns over the risks of bigness in digital markets are also growing. The EU's Digital Markets Act (DMA) aims to address these risks. Still, the current framework may not adequately cover generative AI systems that could become gateways for AI-based services. This paper argues for integrating certain AI software as core platform services and classifying certain developers as gatekeepers under the DMA. We also propose an assessment of gatekeeper obligations to ensure they cover generative AI services. As the EU considers generative AI-specific rules and possible DMA amendments, this paper provides insights towards diversity and openness in generative AI services.", "categories": ["cs.AI"]}
+{"id": "2307.10057", "date": "2023-07-14", "title": "Ethics in the Age of AI: An Analysis of AI Practitioners' Awareness and Challenges", "abstract": "Ethics in AI has become a debated topic of public and expert discourse in recent years. But what do people who build AI - AI practitioners - have to say about their understanding of AI ethics and the challenges associated with incorporating it in the AI-based systems they develop? Understanding AI practitioners' views on AI ethics is important as they are the ones closest to the AI systems and can bring about changes and improvements. We conducted a survey aimed at understanding AI practitioners' awareness of AI ethics and their challenges in incorporating ethics. Based on 100 AI practitioners' responses, our findings indicate that majority of AI practitioners had a reasonable familiarity with the concept of AI ethics, primarily due to workplace rules and policies. Privacy protection and security was the ethical principle that majority of them were aware of. Formal education/training was considered somewhat helpful in preparing practitioners to incorporate AI ethics. The challenges that AI practitioners faced in the development of ethical AI-based systems included (i) general challenges, (ii) technology-related challenges and (iii) human-related challenges. We also identified areas needing further investigation and provided recommendations to assist AI practitioners and companies in incorporating ethics into AI development.", "categories": ["cs.AI"]}
+{"id": "2307.10221", "date": "2023-07-14", "title": "`It is currently hodgepodge'': Examining AI/ML Practitioners' Challenges during Co-production of Responsible AI Values", "abstract": "Recently, the AI/ML research community has indicated an urgent need to establish Responsible AI (RAI) values and practices as part of the AI/ML lifecycle. Several organizations and communities are responding to this call by sharing RAI guidelines. However, there are gaps in awareness, deliberation, and execution of such practices for multi-disciplinary ML practitioners. This work contributes to the discussion by unpacking co-production challenges faced by practitioners as they align their RAI values. We interviewed 23 individuals, across 10 organizations, tasked to ship AI/ML based products while upholding RAI norms and found that both top-down and bottom-up institutional structures create burden for different roles preventing them from upholding RAI values, a challenge that is further exacerbated when executing conflicted values. We share multiple value levers used as strategies by the practitioners to resolve their challenges. We end our paper with recommendations for inclusive and equitable RAI value-practices, creating supportive organizational structures and opportunities to further aid practitioners.", "categories": ["cs.AI"]}
+{"id": "2307.10223", "date": "2023-07-15", "title": "Bound by the Bounty: Collaboratively Shaping Evaluation Processes for Queer AI Harms", "abstract": "Bias evaluation benchmarks and dataset and model documentation have emerged as central processes for assessing the biases and harms of artificial intelligence (AI) systems. However, these auditing processes have been criticized for their failure to integrate the knowledge of marginalized communities and consider the power dynamics between auditors and the communities. Consequently, modes of bias evaluation have been proposed that engage impacted communities in identifying and assessing the harms of AI systems (e.g., bias bounties). Even so, asking what marginalized communities want from such auditing processes has been neglected. In this paper, we ask queer communities for their positions on, and desires from, auditing processes. To this end, we organized a participatory workshop to critique and redesign bias bounties from queer perspectives. We found that when given space, the scope of feedback from workshop participants goes far beyond what bias bounties afford, with participants questioning the ownership, incentives, and efficacy of bounties. We conclude by advocating for community ownership of bounties and complementing bounties with participatory processes (e.g., co-creation).", "categories": ["cs.AI"]}
+{"id": "2307.08564", "date": "2023-07-17", "title": "Shaping New Norms for AI", "abstract": "As Artificial Intelligence (AI) becomes increasingly integrated into our lives, the need for new norms is urgent. However, AI evolves at a much faster pace than the characteristic time of norm formation, posing an unprecedented challenge to our societies. This paper examines possible criticalities of the processes of norm formation surrounding AI. Thus, it focuses on how new norms can be established, rather than on what these norms should be. It distinguishes different scenarios based on the centralisation or decentralisation of the norm formation process, analysing the cases where new norms are shaped by formal authorities, informal institutions, or emerge spontaneously in a bottom-up fashion. On the latter point, the paper reports a conversation with ChatGPT in which the LLM discusses some of the emerging norms it has observed. Far from seeking exhaustiveness, this article aims to offer readers interpretive tools to understand society's response to the growing pervasiveness of AI. An outlook on how AI could influence the formation of future social norms emphasises the importance for open societies to anchor their formal deliberation process in an open, inclusive, and transparent public discourse.", "categories": ["cs.AI"]}
+{"id": "2307.08974", "date": "2023-07-18", "title": "Development of the ChatGPT, Generative Artificial Intelligence and Natural Large Language Models for Accountable Reporting and Use (CANGARU) Guidelines", "abstract": "The swift progress and ubiquitous adoption of Generative AI (GAI), Generative Pre-trained Transformers (GPTs), and large language models (LLMs) like ChatGPT, have spurred queries about their ethical application, use, and disclosure in scholarly research and scientific productions. A few publishers and journals have recently created their own sets of rules; however, the absence of a unified approach may lead to a 'Babel Tower Effect,' potentially resulting in confusion rather than desired standardization. In response to this, we present the ChatGPT, Generative Artificial Intelligence, and Natural Large Language Models for Accountable Reporting and Use Guidelines (CANGARU) initiative, with the aim of fostering a cross-disciplinary global inclusive consensus on the ethical use, disclosure, and proper reporting of GAI/GPT/LLM technologies in academia. The present protocol consists of four distinct parts: a) an ongoing systematic review of GAI/GPT/LLM applications to understand the linked ideas, findings, and reporting standards in scholarly research, and to formulate guidelines for its use and disclosure, b) a bibliometric analysis of existing author guidelines in journals that mention GAI/GPT/LLM, with the goal of evaluating existing guidelines, analyzing the disparity in their recommendations, and identifying common rules that can be brought into the Delphi consensus process, c) a Delphi survey to establish agreement on the items for the guidelines, ensuring principled GAI/GPT/LLM use, disclosure, and reporting in academia, and d) the subsequent development and dissemination of the finalized guidelines and their supplementary explanation and elaboration documents.", "categories": ["cs.AI"]}
+{"id": "2307.10458", "date": "2023-07-19", "title": "Complying with the EU AI Act", "abstract": "The EU AI Act is the proposed EU legislation concerning AI systems. This paper identifies several categories of the AI Act. Based on this categorization, a questionnaire is developed that serves as a tool to offer insights by creating quantitative data. Analysis of the data shows various challenges for organizations in different compliance categories. The influence of organization characteristics, such as size and sector, is examined to determine the impact on compliance. The paper will also share qualitative data on which questions were prevalent among respondents, both on the content of the AI Act as the application. The paper concludes by stating that there is still room for improvement in terms of compliance with the AIA and refers to a related project that examines a solution to help these organizations.", "categories": ["cs.AI"]}
+{"id": "2307.12218", "date": "2023-07-23", "title": "A Comprehensive Review and Systematic Analysis of Artificial Intelligence Regulation Policies", "abstract": "Due to the cultural and governance differences of countries around the world, there currently exists a wide spectrum of AI regulation policy proposals that have created a chaos in the global AI regulatory space. Properly regulating AI technologies is extremely challenging, as it requires a delicate balance between legal restrictions and technological developments. In this article, we first present a comprehensive review of AI regulation proposals from different geographical locations and cultural backgrounds. Then, drawing from historical lessons, we develop a framework to facilitate a thorough analysis of AI regulation proposals. Finally, we perform a systematic analysis of these AI regulation proposals to understand how each proposal may fail. This study, containing historical lessons and analysis methods, aims to help governing bodies untangling the AI regulatory chaos through a divide-and-conquer manner.", "categories": ["cs.AI"]}
+{"id": "2308.02041", "date": "2023-07-24", "title": "Regulating AI: Applying insights from behavioural economics and psychology to the application of article 5 of the EU AI Act", "abstract": "Article 5 of the European Union's Artificial Intelligence Act is intended to regulate AI use to prevent potentially harmful consequences. Nevertheless, applying this legislation practically is likely to be challenging because of ambiguously used terminologies and because it fails to specify which manipulation techniques may be invoked by AI, potentially leading to significant harm. This paper aims to bridge this gap by defining key terms and demonstrating how AI may invoke these techniques, drawing from insights in psychology and behavioural economics. First, this paper provides definitions of the terms \"subliminal techniques\", \"manipulative techniques\" and \"deceptive techniques\". Secondly, we identified from the literature in cognitive psychology and behavioural economics three subliminal and five manipulative techniques and exemplify how AI might implement these techniques to manipulate users in real-world case scenarios. These illustrations may serve as a practical guide for stakeholders to detect cases of AI manipulation and consequently devise preventive measures. Article 5 has also been criticised for offering inadequate protection. We critically assess the protection offered by Article 5, proposing specific revisions to paragraph 1, points (a) and (b) of Article 5 to increase its protective effectiveness.", "categories": ["cs.AI"]}
+{"id": "2307.13658", "date": "2023-07-25", "title": "Towards AI Transparency and Accountability: A Global Framework for Exchanging Information on AI Systems", "abstract": "We propose that future AI transparency and accountability regulations are based on an open global standard for exchanging information about AI systems, which allows co-existence of potentially conflicting local regulations. Then, we discuss key components of a lightweight and effective AI transparency and/or accountability regulation. To prevent overregulation, the proposed approach encourages collaboration between regulators and industry to create a scalable and cost-efficient mutually beneficial solution. This includes using automated assessments and benchmarks with results transparently communicated through AI cards in an open AI register to facilitate meaningful public comparisons of competing AI systems. Such AI cards should report standardized measures tailored to the specific high-risk applications of AI systems and could be used for conformity assessments under AI transparency and accountability policies such as the European Union's AI Act.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2308.02047", "date": "2023-07-26", "title": "Acceptable risks in Europe's proposed AI Act: Reasonableness and other principles for deciding how much risk management is enough", "abstract": "This paper critically evaluates the European Commission's proposed AI Act's approach to risk management and risk acceptability for high-risk AI systems that pose risks to fundamental rights and safety. The Act aims to promote \"trustworthy\" AI with a proportionate regulatory burden. Its provisions on risk acceptability require residual risks from high-risk systems to be reduced or eliminated \"as far as possible\", having regard to the \"state of the art\". This criterion, especially if interpreted narrowly, is unworkable and promotes neither proportionate regulatory burden, nor trustworthiness. By contrast the Parliament's most recent draft amendments to the risk management provisions introduce \"reasonableness\", cost-benefit analysis, and are more transparent about the value-laden and contextual nature of risk acceptability judgements. This paper argues that the Parliament's approach is more workable, and better balances the goals of proportionality and trustworthiness. It explains what reasonableness in risk acceptability judgments would entail, drawing on principles from negligence law and European medical devices regulation. And it contends that the approach to risk acceptability judgments need a firm foundation of civic legitimacy: including detailed guidance or involvement from regulators, and meaningful input from affected stakeholders.", "categories": ["cs.AI"]}
+{"id": "2307.15475", "date": "2023-07-28", "title": "FeedbackLogs: Recording and Incorporating Stakeholder Feedback into Machine Learning Pipelines", "abstract": "Even though machine learning (ML) pipelines affect an increasing array of stakeholders, there is little work on how input from stakeholders is recorded and incorporated. We propose FeedbackLogs, addenda to existing documentation of ML pipelines, to track the input of multiple stakeholders. Each log records important details about the feedback collection process, the feedback itself, and how the feedback is used to update the ML pipeline. In this paper, we introduce and formalise a process for collecting a FeedbackLog. We also provide concrete use cases where FeedbackLogs can be employed as evidence for algorithmic auditing and as a tool to record updates based on stakeholder feedback.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2307.16787", "date": "2023-07-31", "title": "The Ethics of AI Value Chains", "abstract": "Researchers, practitioners, and policymakers with an interest in AI ethics need more integrative approaches for studying and intervening in AI systems across many contexts and scales of activity. This paper presents AI value chains as an integrative concept that satisfies that need. To more clearly theorize AI value chains and conceptually distinguish them from supply chains, we review theories of value chains and AI value chains from the strategic management, service science, economic geography, industry, government, and applied research literature. We then conduct an integrative review of a sample of 67 sources that cover the ethical concerns implicated in AI value chains. Building upon the findings of our integrative review, we recommend three future directions that researchers, practitioners, and policymakers can take to advance more ethical practices across AI value chains. We urge AI ethics researchers and practitioners to move toward value chain perspectives that situate actors in context, account for the many types of resources involved in co-creating AI systems, and integrate a wider range of ethical concerns across contexts and scales.", "categories": ["cs.AI"]}
+{"id": "2309.12321", "date": "2023-07-31", "title": "A Case for AI Safety via Law", "abstract": "How to make artificial intelligence (AI) systems safe and aligned with human values is an open research question. Proposed solutions tend toward relying on human intervention in uncertain situations, learning human values and intentions through training or observation, providing off-switches, implementing isolation or simulation environments, or extrapolating what people would want if they had more knowledge and more time to think. Law-based approaches--such as inspired by Isaac Asimov--have not been well regarded. This paper makes a case that effective legal systems are the best way to address AI safety. Law is defined as any rules that codify prohibitions and prescriptions applicable to particular agents in specified domains/contexts and includes processes for enacting, managing, enforcing, and litigating such rules.", "categories": ["cs.AI"]}
+{"id": "2308.04448", "date": "2023-08-02", "title": "Dual Governance: The intersection of centralized regulation and crowdsourced safety mechanisms for Generative AI", "abstract": "Generative Artificial Intelligence (AI) has seen mainstream adoption lately, especially in the form of consumer-facing, open-ended, text and image generating models. However, the use of such systems raises significant ethical and safety concerns, including privacy violations, misinformation and intellectual property theft. The potential for generative AI to displace human creativity and livelihoods has also been under intense scrutiny. To mitigate these risks, there is an urgent need of policies and regulations responsible and ethical development in the field of generative AI. Existing and proposed centralized regulations by governments to rein in AI face criticisms such as not having sufficient clarity or uniformity, lack of interoperability across lines of jurisdictions, restricting innovation, and hindering free market competition. Decentralized protections via crowdsourced safety tools and mechanisms are a potential alternative. However, they have clear deficiencies in terms of lack of adequacy of oversight and difficulty of enforcement of ethical and safety standards, and are thus not enough by themselves as a regulation mechanism. We propose a marriage of these two strategies via a framework we call Dual Governance. This framework proposes a cooperative synergy between centralized government regulations in a U.S. specific context and safety mechanisms developed by the community to protect stakeholders from the harms of generative AI. By implementing the Dual Governance framework, we posit that innovation and creativity can be promoted while ensuring safe and ethical deployment of generative AI.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2308.02608", "date": "2023-08-04", "title": "Unravelling Responsibility for AI", "abstract": "It is widely acknowledged that we need to establish where responsibility lies for the outputs and impacts of AI-enabled systems. This is important to achieve justice and compensation for victims of AI harms, and to inform policy and engineering practice. But without a clear, thorough understanding of what \"responsibility\" means, deliberations about where responsibility lies will be, at best, unfocused and incomplete and, at worst, misguided. Furthermore, AI-enabled systems exist within a wider ecosystem of actors, decisions, and governance structures, giving rise to complex networks of responsibility relations. To address these issues, this paper presents a conceptual framework of responsibility, accompanied with a graphical notation and general methodology for visualising these responsibility networks and for tracing different responsibility attributions for AI. Taking the three-part formulation \"Actor A is responsible for Occurrence O,\" the framework unravels the concept of responsibility to clarify that there are different possibilities of who is responsible for AI, senses in which they are responsible, and aspects of events they are responsible for. The notation allows these permutations to be represented graphically. The methodology enables users to apply the framework to specific scenarios. The aim is to offer a foundation to support stakeholders from diverse disciplinary backgrounds to discuss and address complex responsibility questions in hypothesised and real-world cases involving AI. The work is illustrated by application to a fictitious scenario of a fatal collision between a crewless, AI-enabled maritime vessel in autonomous mode and a traditional, crewed vessel at sea.", "categories": ["cs.AI"]}
+{"id": "2308.04635", "date": "2023-08-09", "title": "Where's the Liability in Harmful AI Speech?", "abstract": "Generative AI, in particular text-based \"foundation models\" (large models trained on a huge variety of information including the internet), can generate speech that could be problematic under a wide range of liability regimes. Machine learning practitioners regularly \"red team\" models to identify and mitigate such problematic speech: from \"hallucinations\" falsely accusing people of serious misconduct to recipes for constructing an atomic bomb. A key question is whether these red-teamed behaviors actually present any liability risk for model creators and deployers under U.S. law, incentivizing investments in safety mechanisms. We examine three liability regimes, tying them to common examples of red-teamed model behaviors: defamation, speech integral to criminal conduct, and wrongful death. We find that any Section 230 immunity analysis or downstream liability analysis is intimately wrapped up in the technical details of algorithm design. And there are many roadblocks to truly finding models (and their associated parties) liable for generated speech. We argue that AI should not be categorically immune from liability in these scenarios and that as courts grapple with the already fine-grained complexities of platform algorithms, the technical details of generative AI loom above with thornier questions. Courts and policymakers should think carefully about what technical design incentives they create as they evaluate these issues.", "categories": ["cs.AI"]}
+{"id": "2309.12325", "date": "2023-08-11", "title": "FUTURE-AI: International consensus guideline for trustworthy and deployable artificial intelligence in healthcare", "abstract": "Despite major advances in artificial intelligence (AI) for medicine and healthcare, the deployment and adoption of AI technologies remain limited in real-world clinical practice. In recent years, concerns have been raised about the technical, clinical, ethical and legal risks associated with medical AI. To increase real world adoption, it is essential that medical AI tools are trusted and accepted by patients, clinicians, health organisations and authorities. This work describes the FUTURE-AI guideline as the first international consensus framework for guiding the development and deployment of trustworthy AI tools in healthcare. The FUTURE-AI consortium was founded in 2021 and currently comprises 118 inter-disciplinary experts from 51 countries representing all continents, including AI scientists, clinicians, ethicists, and social scientists. Over a two-year period, the consortium defined guiding principles and best practices for trustworthy AI through an iterative process comprising an in-depth literature review, a modified Delphi survey, and online consensus meetings. The FUTURE-AI framework was established based on 6 guiding principles for trustworthy AI in healthcare, i.e. Fairness, Universality, Traceability, Usability, Robustness and Explainability. Through consensus, a set of 28 best practices were defined, addressing technical, clinical, legal and socio-ethical dimensions. The recommendations cover the entire lifecycle of medical AI, from design, development and validation to regulation, deployment, and monitoring. FUTURE-AI is a risk-informed, assumption-free guideline which provides a structured approach for constructing medical AI tools that will be trusted, deployed and adopted in real-world practice. Researchers are encouraged to take the recommendations into account in proof-of-concept stages to facilitate future translation towards clinical practice of medical AI.", "categories": ["cs.AI", "cs.CV", "cs.LG"]}
+{"id": "2308.14752", "date": "2023-08-28", "title": "AI Deception: A Survey of Examples, Risks, and Potential Solutions", "abstract": "This paper argues that a range of current AI systems have learned how to deceive humans. We define deception as the systematic inducement of false beliefs in the pursuit of some outcome other than the truth. We first survey empirical examples of AI deception, discussing both special-use AI systems (including Meta's CICERO) built for specific competitive situations, and general-purpose AI systems (such as large language models). Next, we detail several risks from AI deception, such as fraud, election tampering, and losing control of AI systems. Finally, we outline several potential solutions to the problems posed by AI deception: first, regulatory frameworks should subject AI systems that are capable of deception to robust risk-assessment requirements; second, policymakers should implement bot-or-not laws; and finally, policymakers should prioritize the funding of relevant research, including tools to detect AI deception and to make AI systems less deceptive. Policymakers, researchers, and the broader public should work proactively to prevent AI deception from destabilizing the shared foundations of our society.", "categories": ["cs.AI"]}
+{"id": "2308.15514", "date": "2023-08-29", "title": "International Governance of Civilian AI: A Jurisdictional Certification Approach", "abstract": "This report describes trade-offs in the design of international governance arrangements for civilian artificial intelligence (AI) and presents one approach in detail. This approach represents the extension of a standards, licensing, and liability regime to the global level. We propose that states establish an International AI Organization (IAIO) to certify state jurisdictions (not firms or AI projects) for compliance with international oversight standards. States can give force to these international standards by adopting regulations prohibiting the import of goods whose supply chains embody AI from non-IAIO-certified jurisdictions. This borrows attributes from models of existing international organizations, such as the International Civilian Aviation Organization (ICAO), the International Maritime Organization (IMO), and the Financial Action Task Force (FATF). States can also adopt multilateral controls on the export of AI product inputs, such as specialized hardware, to non-certified jurisdictions. Indeed, both the import and export standards could be required for certification. As international actors reach consensus on risks of and minimum standards for advanced AI, a jurisdictional certification regime could mitigate a broad range of potential harms, including threats to public safety.", "categories": ["cs.AI"]}
+{"id": "2308.15906", "date": "2023-08-30", "title": "Is the U.S. Legal System Ready for AI's Challenges to Human Values?", "abstract": "Our interdisciplinary study investigates how effectively U.S. laws confront the challenges posed by Generative AI to human values. Through an analysis of diverse hypothetical scenarios crafted during an expert workshop, we have identified notable gaps and uncertainties within the existing legal framework regarding the protection of fundamental values, such as privacy, autonomy, dignity, diversity, equity, and physical/mental well-being. Constitutional and civil rights, it appears, may not provide sufficient protection against AI-generated discriminatory outputs. Furthermore, even if we exclude the liability shield provided by Section 230, proving causation for defamation and product liability claims is a challenging endeavor due to the intricate and opaque nature of AI systems. To address the unique and unforeseeable threats posed by Generative AI, we advocate for legal frameworks that evolve to recognize new threats and provide proactive, auditable guidelines to industry stakeholders. Addressing these issues requires deep interdisciplinary collaborations to identify harms, values, and mitigation strategies.", "categories": ["cs.AI", "cs.CL"]}
+{"id": "2308.16364", "date": "2023-08-30", "title": "Strengthening the EU AI Act: Defining Key Terms on AI Manipulation", "abstract": "The European Union's Artificial Intelligence Act aims to regulate manipulative and harmful uses of AI, but lacks precise definitions for key concepts. This paper provides technical recommendations to improve the Act's conceptual clarity and enforceability. We review psychological models to define \"personality traits,\" arguing the Act should protect full \"psychometric profiles.\" We urge expanding \"behavior\" to include \"preferences\" since preferences causally influence and are influenced by behavior. Clear definitions are provided for \"subliminal,\" \"manipulative,\" and \"deceptive\" techniques, considering incentives, intent, and covertness. We distinguish \"exploiting individuals\" from \"exploiting groups,\" emphasising different policy needs. An \"informed decision\" is defined by four facets: comprehension, accurate information, no manipulation, and understanding AI's influence. We caution the Act's therapeutic use exemption given the lack of regulation of digital therapeutics by the EMA. Overall, the recommendations strengthen definitions of vague concepts in the EU AI Act, enhancing precise applicability to regulate harmful AI manipulation.", "categories": ["cs.AI"]}
+{"id": "2308.16538", "date": "2023-08-31", "title": "The AI Revolution: Opportunities and Challenges for the Finance Sector", "abstract": "This report examines Artificial Intelligence (AI) in the financial sector, outlining its potential to revolutionise the industry and identify its challenges. It underscores the criticality of a well-rounded understanding of AI, its capabilities, and its implications to effectively leverage its potential while mitigating associated risks. The potential of AI potential extends from augmenting existing operations to paving the way for novel applications in the finance sector. The application of AI in the financial sector is transforming the industry. Its use spans areas from customer service enhancements, fraud detection, and risk management to credit assessments and high-frequency trading. However, along with these benefits, AI also presents several challenges. These include issues related to transparency, interpretability, fairness, accountability, and trustworthiness. The use of AI in the financial sector further raises critical questions about data privacy and security. A further issue identified in this report is the systemic risk that AI can introduce to the financial sector. Being prone to errors, AI can exacerbate existing systemic risks, potentially leading to financial crises. Regulation is crucial to harnessing the benefits of AI while mitigating its potential risks. Despite the global recognition of this need, there remains a lack of clear guidelines or legislation for AI use in finance. This report discusses key principles that could guide the formation of effective AI regulation in the financial sector, including the need for a risk-based approach, the inclusion of ethical considerations, and the importance of maintaining a balance between innovation and consumer protection. The report provides recommendations for academia, the finance industry, and regulators.", "categories": ["cs.AI"]}
+{"id": "2309.00652", "date": "2023-08-31", "title": "The Use of Synthetic Data to Train AI Models: Opportunities and Risks for Sustainable Development", "abstract": "In the current data driven era, synthetic data, artificially generated data that resembles the characteristics of real world data without containing actual personal information, is gaining prominence. This is due to its potential to safeguard privacy, increase the availability of data for research, and reduce bias in machine learning models. This paper investigates the policies governing the creation, utilization, and dissemination of synthetic data. Synthetic data can be a powerful instrument for protecting the privacy of individuals, but it also presents challenges, such as ensuring its quality and authenticity. A well crafted synthetic data policy must strike a balance between privacy concerns and the utility of data, ensuring that it can be utilized effectively without compromising ethical or legal standards. Organizations and institutions must develop standardized guidelines and best practices in order to capitalize on the benefits of synthetic data while addressing its inherent challenges.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2309.09450", "date": "2023-09-18", "title": "Are You Worthy of My Trust?: A Socioethical Perspective on the Impacts of Trustworthy AI Systems on the Environment and Human Society", "abstract": "With ubiquitous exposure of AI systems today, we believe AI development requires crucial considerations to be deemed trustworthy. While the potential of AI systems is bountiful, though, is still unknown-as are their risks. In this work, we offer a brief, high-level overview of societal impacts of AI systems. To do so, we highlight the requirement of multi-disciplinary governance and convergence throughout its lifecycle via critical systemic examinations (e.g., energy consumption), and later discuss induced effects on the environment (i.e., carbon footprint) and its users (i.e., social development). In particular, we consider these impacts from a multi-disciplinary perspective: computer science, sociology, environmental science, and so on to discuss its inter-connected societal risks and inability to simultaneously satisfy aspects of well-being. Therefore, we accentuate the necessity of holistically addressing pressing concerns of AI systems from a socioethical impact assessment perspective to explicate its harmful societal effects to truly enable humanity-centered Trustworthy AI.", "categories": ["cs.AI"]}
+{"id": "2309.10424", "date": "2023-09-19", "title": "Functional requirements to mitigate the Risk of Harm to Patients from Artificial Intelligence in Healthcare", "abstract": "The Directorate General for Parliamentary Research Services of the European Parliament has prepared a report to the Members of the European Parliament where they enumerate seven main risks of Artificial Intelligence (AI) in medicine and healthcare: patient harm due to AI errors, misuse of medical AI tools, bias in AI and the perpetuation of existing inequities, lack of transparency, privacy and security issues, gaps in accountability, and obstacles in implementation. In this study, we propose fourteen functional requirements that AI systems may implement to reduce the risks associated with their medical purpose: AI passport, User management, Regulation check, Academic use only disclaimer, data quality assessment, Clinicians double check, Continuous performance evaluation, Audit trail, Continuous usability test, Review of retrospective/simulated cases, Bias check, eXplainable AI, Encryption and use of field-tested libraries, and Semantic interoperability. Our intention here is to provide specific high-level specifications of technical solutions to ensure continuous good performance and use of AI systems to benefit patients in compliance with the future EU regulatory framework.", "categories": ["cs.AI"]}
+{"id": "2309.11691", "date": "2023-09-20", "title": "RAI4IoE: Responsible AI for Enabling the Internet of Energy", "abstract": "This paper plans to develop an Equitable and Responsible AI framework with enabling techniques and algorithms for the Internet of Energy (IoE), in short, RAI4IoE. The energy sector is going through substantial changes fueled by two key drivers: building a zero-carbon energy sector and the digital transformation of the energy infrastructure. We expect to see the convergence of these two drivers resulting in the IoE, where renewable distributed energy resources (DERs), such as electric cars, storage batteries, wind turbines and photovoltaics (PV), can be connected and integrated for reliable energy distribution by leveraging advanced 5G-6G networks and AI technology. This allows DER owners as prosumers to participate in the energy market and derive economic incentives. DERs are inherently asset-driven and face equitable challenges (i.e., fair, diverse and inclusive). Without equitable access, privileged individuals, groups and organizations can participate and benefit at the cost of disadvantaged groups. The real-time management of DER resources not only brings out the equity problem to the IoE, it also collects highly sensitive location, time, activity dependent data, which requires to be handled responsibly (e.g., privacy, security and safety), for AI-enhanced predictions, optimization and prioritization services, and automated management of flexible resources. The vision of our project is to ensure equitable participation of the community members and responsible use of their data in IoE so that it could reap the benefits of advances in AI to provide safe, reliable and sustainable energy services.", "categories": ["cs.AI"]}
+{"id": "2309.12139", "date": "2023-09-21", "title": "On the relationship between Benchmarking, Standards and Certification in Robotics and AI", "abstract": "Benchmarking, standards and certification are closely related processes. Standards can provide normative requirements that robotics and AI systems may or may not conform to. Certification generally relies upon conformance with one or more standards as the key determinant of granting a certificate to operate. And benchmarks are sets of standardised tests against which robots and AI systems can be measured. Benchmarks therefore can be thought of as informal standards. In this paper we will develop these themes with examples from benchmarking, standards and certification, and argue that these three linked processes are not only useful but vital to the broader practice of Responsible Innovation.", "categories": ["cs.AI"]}
+{"id": "2309.13176", "date": "2023-09-22", "title": "AI Risk Profiles: A Standards Proposal for Pre-Deployment AI Risk Disclosures", "abstract": "As AI systems' sophistication and proliferation have increased, awareness of the risks has grown proportionally (Sorkin et al. 2023). In response, calls have grown for stronger emphasis on disclosure and transparency in the AI industry (NTIA 2023; OpenAI 2023b), with proposals ranging from standardizing use of technical disclosures, like model cards (Mitchell et al. 2019), to yet-unspecified licensing regimes (Sindhu 2023). Since the AI value chain is complicated, with actors representing various expertise, perspectives, and values, it is crucial that consumers of a transparency disclosure be able to understand the risks of the AI system the disclosure concerns. In this paper we propose a risk profiling standard which can guide downstream decision-making, including triaging further risk assessment, informing procurement and deployment, and directing regulatory frameworks. The standard is built on our proposed taxonomy of AI risks, which reflects a high-level categorization of the wide variety of risks proposed in the literature. We outline the myriad data sources needed to construct informative Risk Profiles and propose a template-based methodology for collating risk information into a standard, yet flexible, structure. We apply this methodology to a number of prominent AI systems using publicly available information. To conclude, we discuss design decisions for the profiles and future work.", "categories": ["cs.AI"]}
+{"id": "2309.14400", "date": "2023-09-25", "title": "DECORAIT -- DECentralized Opt-in/out Registry for AI Training", "abstract": "We present DECORAIT; a decentralized registry through which content creators may assert their right to opt in or out of AI training as well as receive reward for their contributions. Generative AI (GenAI) enables images to be synthesized using AI models trained on vast amounts of data scraped from public sources. Model and content creators who may wish to share their work openly without sanctioning its use for training are thus presented with a data governance challenge. Further, establishing the provenance of GenAI training data is important to creatives to ensure fair recognition and reward for their such use. We report a prototype of DECORAIT, which explores hierarchical clustering and a combination of on/off-chain storage to create a scalable decentralized registry to trace the provenance of GenAI training data in order to determine training consent and reward creatives who contribute that data. DECORAIT combines distributed ledger technology (DLT) with visual fingerprinting, leveraging the emerging C2PA (Coalition for Content Provenance and Authenticity) standard to create a secure, open registry through which creatives may express consent and data ownership for GenAI.", "categories": ["cs.LG"]}
+{"id": "2311.16115", "date": "2023-09-25", "title": "AI and Democracy's Digital Identity Crisis", "abstract": "AI-enabled tools have become sophisticated enough to allow a small number of individuals to run disinformation campaigns of an unprecedented scale. Privacy-preserving identity attestations can drastically reduce instances of impersonation and make disinformation easy to identify and potentially hinder. By understanding how identity attestations are positioned across the spectrum of decentralization, we can gain a better understanding of the costs and benefits of various attestations. In this paper, we discuss attestation types, including governmental, biometric, federated, and web of trust-based, and include examples such as e-Estonia, China's social credit system, Worldcoin, OAuth, X (formerly Twitter), Gitcoin Passport, and EAS. We believe that the most resilient systems create an identity that evolves and is connected to a network of similarly evolving identities that verify one another. In this type of system, each entity contributes its respective credibility to the attestation process, creating a larger, more comprehensive set of attestations. We believe these systems could be the best approach to authenticating identity and protecting against some of the threats to democracy that AI can pose in the hands of malicious actors. However, governments will likely attempt to mitigate these risks by implementing centralized identity authentication systems; these centralized systems could themselves pose risks to the democratic processes they are built to defend. We therefore recommend that policymakers support the development of standards-setting organizations for identity, provide legal clarity for builders of decentralized tooling, and fund research critical to effective identity authentication systems.", "categories": ["cs.AI"]}
+{"id": "2309.17158", "date": "2023-09-29", "title": "Compromise in Multilateral Negotiations and the Global Regulation of Artificial Intelligence", "abstract": "As artificial intelligence (AI) technologies spread worldwide, international discussions have increasingly focused on their consequences for democracy, human rights, fundamental freedoms, security, and economic and social development. In this context, UNESCO's Recommendation on the Ethics of Artificial Intelligence, adopted in November 2021, has emerged as the first global normative framework for AI development and deployment. The intense negotiations of every detail of the document brought forth numerous controversies among UNESCO member states. Drawing on a unique set of primary sources, including written positions and recorded deliberations, this paper explains the achievement of global compromise on AI regulation despite the multiplicity of UNESCO member-state positions representing a variety of liberal and sovereignist preferences. Building upon Boltanski's pragmatic sociology, it conceptualises the practice of multilateral negotiations and attributes the multilateral compromise to two embedded therein mechanisms: Structural normative hybridity and situated normative ambiguity allowed to accomplish a compromise by linking macro-normative structures with situated debates of multilateral negotiations.", "categories": ["cs.AI"]}
+{"id": "2311.09227", "date": "2023-09-29", "title": "Open-Sourcing Highly Capable Foundation Models: An evaluation of risks, benefits, and alternative methods for pursuing open-source objectives", "abstract": "Recent decisions by leading AI labs to either open-source their models or to restrict access to their models has sparked debate about whether, and how, increasingly capable AI models should be shared. Open-sourcing in AI typically refers to making model architecture and weights freely and publicly accessible for anyone to modify, study, build on, and use. This offers advantages such as enabling external oversight, accelerating progress, and decentralizing control over AI development and use. However, it also presents a growing potential for misuse and unintended consequences. This paper offers an examination of the risks and benefits of open-sourcing highly capable foundation models. While open-sourcing has historically provided substantial net benefits for most software and AI development processes, we argue that for some highly capable foundation models likely to be developed in the near future, open-sourcing may pose sufficiently extreme risks to outweigh the benefits. In such a case, highly capable foundation models should not be open-sourced, at least not initially. Alternative strategies, including non-open-source model sharing options, are explored. The paper concludes with recommendations for developers, standard-setting bodies, and governments for establishing safe and responsible model sharing practices and preserving open-source benefits where safe.", "categories": ["cs.AI"]}
+{"id": "2310.00907", "date": "2023-10-02", "title": "The Participatory Turn in AI Design: Theoretical Foundations and the Current State of Practice", "abstract": "Despite the growing consensus that stakeholders affected by AI systems should participate in their design, enormous variation and implicit disagreements exist among current approaches. For researchers and practitioners who are interested in taking a participatory approach to AI design and development, it remains challenging to assess the extent to which any participatory approach grants substantive agency to stakeholders. This article thus aims to ground what we dub the \"participatory turn\" in AI design by synthesizing existing theoretical literature on participation and through empirical investigation and critique of its current practices. Specifically, we derive a conceptual framework through synthesis of literature across technology design, political theory, and the social sciences that researchers and practitioners can leverage to evaluate approaches to participation in AI design. Additionally, we articulate empirical findings concerning the current state of participatory practice in AI design based on an analysis of recently published research and semi-structured interviews with 12 AI researchers and practitioners. We use these empirical findings to understand the current state of participatory practice and subsequently provide guidance to better align participatory goals and methods in a way that accounts for practical constraints.", "categories": ["cs.AI"]}
+{"id": "2310.04072", "date": "2023-10-06", "title": "AI Regulation in Europe: From the AI Act to Future Regulatory Challenges", "abstract": "This chapter provides a comprehensive discussion on AI regulation in the European Union, contrasting it with the more sectoral and self-regulatory approach in the UK. It argues for a hybrid regulatory strategy that combines elements from both philosophies, emphasizing the need for agility and safe harbors to ease compliance. The paper examines the AI Act as a pioneering legislative effort to address the multifaceted challenges posed by AI, asserting that, while the Act is a step in the right direction, it has shortcomings that could hinder the advancement of AI technologies. The paper also anticipates upcoming regulatory challenges, such as the management of toxic content, environmental concerns, and hybrid threats. It advocates for immediate action to create protocols for regulated access to high-performance, potentially open-source AI systems. Although the AI Act is a significant legislative milestone, it needs additional refinement and global collaboration for the effective governance of rapidly evolving AI technologies.", "categories": ["cs.AI"]}
+{"id": "2310.05751", "date": "2023-10-09", "title": "A Review of the Ethics of Artificial Intelligence and its Applications in the United States", "abstract": "This study is focused on the ethics of Artificial Intelligence and its application in the United States, the paper highlights the impact AI has in every sector of the US economy and multiple facets of the technological space and the resultant effect on entities spanning businesses, government, academia, and civil society. There is a need for ethical considerations as these entities are beginning to depend on AI for delivering various crucial tasks, which immensely influence their operations, decision-making, and interactions with each other. The adoption of ethical principles, guidelines, and standards of work is therefore required throughout the entire process of AI development, deployment, and usage to ensure responsible and ethical AI practices. Our discussion explores eleven fundamental 'ethical principles' structured as overarching themes. These encompass Transparency, Justice, Fairness, Equity, Non- Maleficence, Responsibility, Accountability, Privacy, Beneficence, Freedom, Autonomy, Trust, Dignity, Sustainability, and Solidarity. These principles collectively serve as a guiding framework, directing the ethical path for the responsible development, deployment, and utilization of artificial intelligence (AI) technologies across diverse sectors and entities within the United States. The paper also discusses the revolutionary impact of AI applications, such as Machine Learning, and explores various approaches used to implement AI ethics. This examination is crucial to address the growing concerns surrounding the inherent risks associated with the widespread use of artificial intelligence.", "categories": ["cs.AI"]}
+{"id": "2310.05876", "date": "2023-10-09", "title": "AI Systems of Concern", "abstract": "Concerns around future dangers from advanced AI often centre on systems hypothesised to have intrinsic characteristics such as agent-like behaviour, strategic awareness, and long-range planning. We label this cluster of characteristics as \"Property X\". Most present AI systems are low in \"Property X\"; however, in the absence of deliberate steering, current research directions may rapidly lead to the emergence of highly capable AI systems that are also high in \"Property X\". We argue that \"Property X\" characteristics are intrinsically dangerous, and when combined with greater capabilities will result in AI systems for which safety and control is difficult to guarantee. Drawing on several scholars' alternative frameworks for possible AI research trajectories, we argue that most of the proposed benefits of advanced AI can be obtained by systems designed to minimise this property. We then propose indicators and governance interventions to identify and limit the development of systems with risky \"Property X\" characteristics.", "categories": ["cs.AI"]}
+{"id": "2310.06009", "date": "2023-10-09", "title": "Divide-and-Conquer Dynamics in AI-Driven Disempowerment", "abstract": "AI companies are attempting to create AI systems that outperform humans at most economically valuable work. Current AI models are already automating away the livelihoods of some artists, actors, and writers. But there is infighting between those who prioritize current harms and future harms. We construct a game-theoretic model of conflict to study the causes and consequences of this disunity. Our model also helps explain why throughout history, stakeholders sharing a common threat have found it advantageous to unite against it, and why the common threat has in turn found it advantageous to divide and conquer. Under realistic parameter assumptions, our model makes several predictions that find preliminary corroboration in the historical-empirical record. First, current victims of AI-driven disempowerment need the future victims to realize that their interests are also under serious and imminent threat, so that future victims are incentivized to support current victims in solidarity. Second, the movement against AI-driven disempowerment can become more united, and thereby more likely to prevail, if members believe that their efforts will be successful as opposed to futile. Finally, the movement can better unite and prevail if its members are less myopic. Myopic members prioritize their future well-being less than their present well-being, and are thus disinclined to solidarily support current victims today at personal cost, even if this is necessary to counter the shared threat of AI-driven disempowerment.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2310.09217", "date": "2023-10-13", "title": "Multinational AGI Consortium (MAGIC): A Proposal for International Coordination on AI", "abstract": "This paper proposes a Multinational Artificial General Intelligence Consortium (MAGIC) to mitigate existential risks from advanced artificial intelligence (AI). MAGIC would be the only institution in the world permitted to develop advanced AI, enforced through a global moratorium by its signatory members on all other advanced AI development. MAGIC would be exclusive, safety-focused, highly secure, and collectively supported by member states, with benefits distributed equitably among signatories. MAGIC would allow narrow AI models to flourish while significantly reducing the possibility of misaligned, rogue, breakout, or runaway outcomes of general-purpose systems. We do not address the political feasibility of implementing a moratorium or address the specific legislative strategies and rules needed to enforce a ban on high-capacity AGI training runs. Instead, we propose one positive vision of the future, where MAGIC, as a global governance regime, can lay the groundwork for long-term, safe regulation of advanced AI.", "categories": ["cs.AI"]}
+{"id": "2310.12941", "date": "2023-10-19", "title": "The Foundation Model Transparency Index", "abstract": "Foundation models have rapidly permeated society, catalyzing a wave of generative AI applications spanning enterprise and consumer-facing contexts. While the societal impact of foundation models is growing, transparency is on the decline, mirroring the opacity that has plagued past digital technologies (e.g. social media). Reversing this trend is essential: transparency is a vital precondition for public accountability, scientific innovation, and effective governance. To assess the transparency of the foundation model ecosystem and help improve transparency over time, we introduce the Foundation Model Transparency Index. The Foundation Model Transparency Index specifies 100 fine-grained indicators that comprehensively codify transparency for foundation models, spanning the upstream resources used to build a foundation model (e.g data, labor, compute), details about the model itself (e.g. size, capabilities, risks), and the downstream use (e.g. distribution channels, usage policies, affected geographies). We score 10 major foundation model developers (e.g. OpenAI, Google, Meta) against the 100 indicators to assess their transparency. To facilitate and standardize assessment, we score developers in relation to their practices for their flagship foundation model (e.g. GPT-4 for OpenAI, PaLM 2 for Google, Llama 2 for Meta). We present 10 top-level findings about the foundation model ecosystem: for example, no developer currently discloses significant information about the downstream impact of its flagship model, such as the number of users, affected market sectors, or how users can seek redress for harm. Overall, the Foundation Model Transparency Index establishes the level of transparency today to drive progress on foundation model governance via industry standards and regulatory intervention.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2310.13192", "date": "2023-10-19", "title": "The Opaque Law of Artificial Intelligence", "abstract": "The purpose of this paper is to analyse the opacity of algorithms, contextualized in the open debate on responsibility for artificial intelligence causation; with an experimental approach by which, applying the proposed conversational methodology of the Turing Test, we expect to evaluate the performance of one of the best existing NLP model of generative AI (Chat-GPT) to see how far it can go right now and how the shape of a legal regulation of it could be. The analysis of the problem will be supported by a comment of Italian classical law categories such as causality, intent and fault to understand the problem of the usage of AI, focusing in particular on the human-machine interaction. On the computer science side, for a technical point of view of the logic used to craft these algorithms, in the second chapter will be proposed a practical interrogation of Chat-GPT aimed at finding some critical points of the functioning of AI. The end of the paper will concentrate on some existing legal solutions which can be applied to the problem, plus a brief description of the approach proposed by EU Artificial Intelligence act.", "categories": ["cs.AI"]}
+{"id": "2310.14455", "date": "2023-10-22", "title": "An International Consortium for Evaluations of Societal-Scale Risks from Advanced AI", "abstract": "Given rapid progress toward advanced AI and risks from frontier AI systems (advanced AI systems pushing the boundaries of the AI capabilities frontier), the creation and implementation of AI governance and regulatory schemes deserves prioritization and substantial investment. However, the status quo is untenable and, frankly, dangerous. A regulatory gap has permitted AI labs to conduct research, development, and deployment activities with minimal oversight. In response, frontier AI system evaluations have been proposed as a way of assessing risks from the development and deployment of frontier AI systems. Yet, the budding AI risk evaluation ecosystem faces significant coordination challenges, such as a limited diversity of evaluators, suboptimal allocation of effort, and perverse incentives. This paper proposes a solution in the form of an international consortium for AI risk evaluations, comprising both AI developers and third-party AI risk evaluators. Such a consortium could play a critical role in international efforts to mitigate societal-scale risks from advanced AI, including in managing responsible scaling policies and coordinated evaluation-based risk response. In this paper, we discuss the current evaluation ecosystem and its shortcomings, propose an international consortium for advanced AI risk evaluations, discuss issues regarding its implementation, discuss lessons that can be learnt from previous international institutions and existing proposals for international AI governance institutions, and, finally, we recommend concrete steps to advance the establishment of the proposed consortium: (i) solicit feedback from stakeholders, (ii) conduct additional research, (iii) conduct a workshop(s) for stakeholders, (iv) analyze feedback and create final proposal, (v) solicit funding, and (vi) create a consortium.", "categories": ["cs.AI"]}
+{"id": "2310.15848", "date": "2023-10-24", "title": "On Responsible Machine Learning Datasets with Fairness, Privacy, and Regulatory Norms", "abstract": "Artificial Intelligence (AI) has made its way into various scientific fields, providing astonishing improvements over existing algorithms for a wide variety of tasks. In recent years, there have been severe concerns over the trustworthiness of AI technologies. The scientific community has focused on the development of trustworthy AI algorithms. However, machine and deep learning algorithms, popular in the AI community today, depend heavily on the data used during their development. These learning algorithms identify patterns in the data, learning the behavioral objective. Any flaws in the data have the potential to translate directly into algorithms. In this study, we discuss the importance of Responsible Machine Learning Datasets and propose a framework to evaluate the datasets through a responsible rubric. While existing work focuses on the post-hoc evaluation of algorithms for their trustworthiness, we provide a framework that considers the data component separately to understand its role in the algorithm. We discuss responsible datasets through the lens of fairness, privacy, and regulatory compliance and provide recommendations for constructing future datasets. After surveying over 100 datasets, we use 60 datasets for analysis and demonstrate that none of these datasets is immune to issues of fairness, privacy preservation, and regulatory compliance. We provide modifications to the ``datasheets for datasets\" with important additions for improved dataset documentation. With governments around the world regularizing data protection laws, the method for the creation of datasets in the scientific community requires revision. We believe this study is timely and relevant in today's era of AI.", "categories": ["cs.CV", "cs.LG"]}
+{"id": "2310.16727", "date": "2023-10-25", "title": "AI Hazard Management: A framework for the systematic management of root causes for AI risks", "abstract": "Recent advancements in the field of Artificial Intelligence (AI) establish the basis to address challenging tasks. However, with the integration of AI, new risks arise. Therefore, to benefit from its advantages, it is essential to adequately handle the risks associated with AI. Existing risk management processes in related fields, such as software systems, need to sufficiently consider the specifics of AI. A key challenge is to systematically and transparently identify and address AI risks' root causes - also called AI hazards. This paper introduces the AI Hazard Management (AIHM) framework, which provides a structured process to systematically identify, assess, and treat AI hazards. The proposed process is conducted in parallel with the development to ensure that any AI hazard is captured at the earliest possible stage of the AI system's life cycle. In addition, to ensure the AI system's auditability, the proposed framework systematically documents evidence that the potential impact of identified AI hazards could be reduced to a tolerable level. The framework builds upon an AI hazard list from a comprehensive state-of-the-art analysis. Also, we provide a taxonomy that supports the optimal treatment of the identified AI hazards. Additionally, we illustrate how the AIHM framework can increase the overall quality of a power grid AI use case by systematically reducing the impact of identified hazards to an acceptable level.", "categories": ["cs.LG"]}
+{"id": "2310.17688", "date": "2023-10-26", "title": "Managing extreme AI risks amid rapid progress", "abstract": "Artificial Intelligence (AI) is progressing rapidly, and companies are shifting their focus to developing generalist AI systems that can autonomously act and pursue goals. Increases in capabilities and autonomy may soon massively amplify AI's impact, with risks that include large-scale social harms, malicious uses, and an irreversible loss of human control over autonomous AI systems. Although researchers have warned of extreme risks from AI, there is a lack of consensus about how exactly such risks arise, and how to manage them. Society's response, despite promising first steps, is incommensurate with the possibility of rapid, transformative progress that is expected by many experts. AI safety research is lagging. Present governance initiatives lack the mechanisms and institutions to prevent misuse and recklessness, and barely address autonomous systems. In this short consensus paper, we describe extreme risks from upcoming, advanced AI systems. Drawing on lessons learned from other safety-critical technologies, we then outline a comprehensive plan combining technical research and development with proactive, adaptive governance mechanisms for a more commensurate preparation.", "categories": ["cs.AI", "cs.CL", "cs.LG"]}
+{"id": "2310.17750", "date": "2023-10-26", "title": "A Framework for Automated Measurement of Responsible AI Harms in Generative AI Applications", "abstract": "We present a framework for the automated measurement of responsible AI (RAI) metrics for large language models (LLMs) and associated products and services. Our framework for automatically measuring harms from LLMs builds on existing technical and sociotechnical expertise and leverages the capabilities of state-of-the-art LLMs, such as GPT-4. We use this framework to run through several case studies investigating how different LLMs may violate a range of RAI-related principles. The framework may be employed alongside domain-specific sociotechnical expertise to create measurements for new harm areas in the future. By implementing this framework, we aim to enable more advanced harm measurement efforts and further the responsible use of LLMs.", "categories": ["cs.CL"]}
+{"id": "2310.20563", "date": "2023-10-31", "title": "Taking control: Policies to address extinction risks from advanced AI", "abstract": "This paper provides policy recommendations to reduce extinction risks from advanced artificial intelligence (AI). First, we briefly provide background information about extinction risks from AI. Second, we argue that voluntary commitments from AI companies would be an inappropriate and insufficient response. Third, we describe three policy proposals that would meaningfully address the threats from advanced AI: (1) establishing a Multinational AGI Consortium to enable democratic oversight of advanced AI (MAGIC), (2) implementing a global cap on the amount of computing power used to train an AI system (global compute cap), and (3) requiring affirmative safety evaluations to ensure that risks are kept below acceptable levels (gating critical experiments). MAGIC would be a secure, safety-focused, internationally-governed institution responsible for reducing risks from advanced AI and performing research to safely harness the benefits of AI. MAGIC would also maintain emergency response infrastructure (kill switch) to swiftly halt AI development or withdraw model deployment in the event of an AI-related emergency. The global compute cap would end the corporate race toward dangerous AI systems while enabling the vast majority of AI innovation to continue unimpeded. Gating critical experiments would ensure that companies developing powerful AI systems are required to present affirmative evidence that these models keep extinction risks below an acceptable threshold. After describing these recommendations, we propose intermediate steps that the international community could take to implement these proposals and lay the groundwork for international coordination around advanced AI.", "categories": ["cs.AI"]}
+{"id": "2311.01550", "date": "2023-11-02", "title": "Market Concentration Implications of Foundation Models", "abstract": "We analyze the structure of the market for foundation models, i.e., large AI models such as those that power ChatGPT and that are adaptable to downstream uses, and we examine the implications for competition policy and regulation. We observe that the most capable models will have a tendency towards natural monopoly and may have potentially vast markets. This calls for a two-pronged regulatory response: (i) Antitrust authorities need to ensure the contestability of the market by tackling strategic behavior, in particular by ensuring that monopolies do not propagate vertically to downstream uses, and (ii) given the diminished potential for market discipline, there is a role for regulators to ensure that the most capable models meet sufficient quality standards (including safety, privacy, non-discrimination, reliability and interoperability standards) to maximally contribute to social welfare. Regulators should also ensure a level regulatory playing field between AI and non-AI applications in all sectors of the economy. For models that are behind the frontier, we expect competition to be quite intense, implying a more limited role for competition policy, although a role for regulation remains.", "categories": ["cs.AI"]}
+{"id": "2311.02107", "date": "2023-11-02", "title": "Generative Artificial Intelligence in Healthcare: Ethical Considerations and Assessment Checklist", "abstract": "The widespread use of ChatGPT and other emerging technology powered by generative artificial intelligence (GenAI) has drawn much attention to potential ethical issues, especially in high-stakes applications such as healthcare, but ethical discussions are yet to translate into operationalisable solutions. Furthermore, ongoing ethical discussions often neglect other types of GenAI that have been used to synthesise data (e.g., images) for research and practical purposes, which resolved some ethical issues and exposed others. We conduct a scoping review of ethical discussions on GenAI in healthcare to comprehensively analyse gaps in the current research, and further propose to reduce the gaps by developing a checklist for comprehensive assessment and transparent documentation of ethical discussions in GenAI research. The checklist can be readily integrated into the current peer review and publication system to enhance GenAI research, and may be used for ethics-related disclosures for GenAI-powered products, healthcare applications of such products and beyond.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2311.14684", "date": "2023-11-03", "title": "The risks of risk-based AI regulation: taking liability seriously", "abstract": "The development and regulation of multi-purpose, large \"foundation models\" of AI seems to have reached a critical stage, with major investments and new applications announced every other day. Some experts are calling for a moratorium on the training of AI systems more powerful than GPT-4. Legislators globally compete to set the blueprint for a new regulatory regime. This paper analyses the most advanced legal proposal, the European Union's AI Act currently in the stage of final \"trilogue\" negotiations between the EU institutions. This legislation will likely have extra-territorial implications, sometimes called \"the Brussels effect\". It also constitutes a radical departure from conventional information and communications technology policy by regulating AI ex-ante through a risk-based approach that seeks to prevent certain harmful outcomes based on product safety principles. We offer a review and critique, specifically discussing the AI Act's problematic obligations regarding data quality and human oversight. Our proposal is to take liability seriously as the key regulatory mechanism. This signals to industry that if a breach of law occurs, firms are required to know in particular what their inputs were and how to retrain the system to remedy the breach. Moreover, we suggest differentiating between endogenous and exogenous sources of potential harm, which can be mitigated by carefully allocating liability between developers and deployers of AI technology.", "categories": ["cs.AI"]}
+{"id": "2311.08706", "date": "2023-11-15", "title": "Aligned: A Platform-based Process for Alignment", "abstract": "We are introducing Aligned, a platform for global governance and alignment of frontier models, and eventually superintelligence. While previous efforts at the major AI labs have attempted to gather inputs for alignment, these are often conducted behind closed doors. We aim to set the foundation for a more trustworthy, public-facing approach to safety: a constitutional committee framework. Initial tests with 680 participants result in a 30-guideline constitution with 93% overall support. We show the platform naturally scales, instilling confidence and enjoyment from the community. We invite other AI labs and teams to plug and play into the Aligned ecosystem.", "categories": ["cs.AI"]}
+{"id": "2311.10934", "date": "2023-11-18", "title": "Case Repositories: Towards Case-Based Reasoning for AI Alignment", "abstract": "Case studies commonly form the pedagogical backbone in law, ethics, and many other domains that face complex and ambiguous societal questions informed by human values. Similar complexities and ambiguities arise when we consider how AI should be aligned in practice: when faced with vast quantities of diverse (and sometimes conflicting) values from different individuals and communities, with whose values is AI to align, and how should AI do so? We propose a complementary approach to constitutional AI alignment, grounded in ideas from case-based reasoning (CBR), that focuses on the construction of policies through judgments on a set of cases. We present a process to assemble such a case repository by: 1) gathering a set of ``seed'' cases -- questions one may ask an AI system -- in a particular domain, 2) eliciting domain-specific key dimensions for cases through workshops with domain experts, 3) using LLMs to generate variations of cases not seen in the wild, and 4) engaging with the public to judge and improve cases. We then discuss how such a case repository could assist in AI alignment, both through directly acting as precedents to ground acceptable behaviors, and as a medium for individuals and communities to engage in moral reasoning around AI.", "categories": ["cs.AI"]}
+{"id": "2311.11193", "date": "2023-11-19", "title": "Assessing AI Impact Assessments: A Classroom Study", "abstract": "Artificial Intelligence Impact Assessments (\"AIIAs\"), a family of tools that provide structured processes to imagine the possible impacts of a proposed AI system, have become an increasingly popular proposal to govern AI systems. Recent efforts from government or private-sector organizations have proposed many diverse instantiations of AIIAs, which take a variety of forms ranging from open-ended questionnaires to graded score-cards. However, to date that has been limited evaluation of existing AIIA instruments. We conduct a classroom study (N = 38) at a large research-intensive university (R1) in an elective course focused on the societal and ethical implications of AI. We assign students to different organizational roles (for example, an ML scientist or product manager) and ask participant teams to complete one of three existing AI impact assessments for one of two imagined generative AI systems. In our thematic analysis of participants' responses to pre- and post-activity questionnaires, we find preliminary evidence that impact assessments can influence participants' perceptions of the potential risks of generative AI systems, and the level of responsibility held by AI experts in addressing potential harm. We also discover a consistent set of limitations shared by several existing AIIA instruments, which we group into concerns about their format and content, as well as the feasibility and effectiveness of the activity in foreseeing and mitigating potential harms. Drawing on the findings of this study, we provide recommendations for future work on developing and validating AIIAs.", "categories": ["cs.AI"]}
+{"id": "2311.12010", "date": "2023-11-20", "title": "Steering Responsible AI: A Case for Algorithmic Pluralism", "abstract": "In this paper, I examine questions surrounding AI neutrality through the prism of existing literature and scholarship about mediation and media pluralism. Such traditions, I argue, provide a valuable theoretical framework for how we should approach the (likely) impending era of AI mediation. In particular, I suggest examining further the notion of algorithmic pluralism. Contrasting this notion to the dominant idea of algorithmic transparency, I seek to describe what algorithmic pluralism may be, and present both its opportunities and challenges. Implemented thoughtfully and responsibly, I argue, Algorithmic or AI pluralism has the potential to sustain the diversity, multiplicity, and inclusiveness that are so vital to democracy.", "categories": ["cs.AI"]}
+{"id": "2311.12573", "date": "2023-11-21", "title": "Moderating Model Marketplaces: Platform Governance Puzzles for AI Intermediaries", "abstract": "The AI development community is increasingly making use of hosting intermediaries such as Hugging Face provide easy access to user-uploaded models and training data. These model marketplaces lower technical deployment barriers for hundreds of thousands of users, yet can be used in numerous potentially harmful and illegal ways. In this article, we explain ways in which AI systems, which can both `contain' content and be open-ended tools, present one of the trickiest platform governance challenges seen to date. We provide case studies of several incidents across three illustrative platforms -- Hugging Face, GitHub and Civitai -- to examine how model marketplaces moderate models. Building on this analysis, we outline important (and yet nevertheless limited) practices that industry has been developing to respond to moderation demands: licensing, access and use restrictions, automated content moderation, and open policy development. While the policy challenge at hand is a considerable one, we conclude with some ideas as to how platforms could better mobilize resources to act as a careful, fair, and proportionate regulatory access point.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2312.00044", "date": "2023-11-26", "title": "Advancing AI Audits for Enhanced AI Governance", "abstract": "As artificial intelligence (AI) is integrated into various services and systems in society, many companies and organizations have proposed AI principles, policies, and made the related commitments. Conversely, some have proposed the need for independent audits, arguing that the voluntary principles adopted by the developers and providers of AI services and systems insufficiently address risk. This policy recommendation summarizes the issues related to the auditing of AI services and systems and presents three recommendations for promoting AI auditing that contribute to sound AI governance. Recommendation1.Development of institutional design for AI audits. Recommendation2.Training human resources for AI audits. Recommendation3. Updating AI audits in accordance with technological progress. In this policy recommendation, AI is assumed to be that which recognizes and predicts data with the last chapter outlining how generative AI should be audited.", "categories": ["cs.AI"]}
+{"id": "2311.15936", "date": "2023-11-27", "title": "Towards Responsible Governance of Biological Design Tools", "abstract": "Recent advancements in generative machine learning have enabled rapid progress in biological design tools (BDTs) such as protein structure and sequence prediction models. The unprecedented predictive accuracy and novel design capabilities of BDTs present new and significant dual-use risks. For example, their predictive accuracy allows biological agents, whether vaccines or pathogens, to be developed more quickly, while the design capabilities could be used to discover drugs or evade DNA screening techniques. Similar to other dual-use AI systems, BDTs present a wicked problem: how can regulators uphold public safety without stifling innovation? We highlight how current regulatory proposals that are primarily tailored toward large language models may be less effective for BDTs, which require fewer computational resources to train and are often developed in an open-source manner. We propose a range of measures to mitigate the risk that BDTs are misused, across the areas of responsible development, risk assessment, transparency, access management, cybersecurity, and investing in resilience. Implementing such measures will require close coordination between developers and governments.", "categories": ["cs.LG"]}
+{"id": "2311.16023", "date": "2023-11-27", "title": "Generative AI and US Intellectual Property Law", "abstract": "The rapidity with which generative AI has been adopted and advanced has raised legal and ethical questions related to the impact on artists rights, content production, data collection, privacy, accuracy of information, and intellectual property rights. Recent administrative and case law challenges have shown that generative AI software systems do not have independent intellectual property rights in the content that they generate. It remains to be seen whether human content creators can retain their intellectual property rights against generative AI software, its developers, operators, and owners for the misappropriation of the work of human creatives, given the metes and bounds of existing law. Early signs from various courts are mixed as to whether and to what degree the results generated by AI models meet the legal standards of infringement under existing law.", "categories": ["cs.AI"]}
+{"id": "2311.17228", "date": "2023-11-28", "title": "Survey on AI Ethics: A Socio-technical Perspective", "abstract": "The past decade has observed a significant advancement in AI with deep learning-based models being deployed in diverse scenarios, including safety-critical applications. As these AI systems become deeply embedded in our societal infrastructure, the repercussions of their decisions and actions have significant consequences, making the ethical implications of AI deployment highly relevant and essential. The ethical concerns associated with AI are multifaceted, including challenging issues of fairness, privacy and data protection, responsibility and accountability, safety and robustness, transparency and explainability, and environmental impact. These principles together form the foundations of ethical AI considerations that concern every stakeholder in the AI system lifecycle. In light of the present ethical and future x-risk concerns, governments have shown increasing interest in establishing guidelines for the ethical deployment of AI. This work unifies the current and future ethical concerns of deploying AI into society. While we acknowledge and appreciate the technical surveys for each of the ethical principles concerned, in this paper, we aim to provide a comprehensive overview that not only addresses each principle from a technical point of view but also discusses them from a social perspective.", "categories": ["cs.AI"]}
+{"id": "2312.03872", "date": "2023-12-06", "title": "The BigCode Project Governance Card", "abstract": "This document serves as an overview of the different mechanisms and areas of governance in the BigCode project. It aims to support transparency by providing relevant information about choices that were made during the project to the broader public, and to serve as an example of intentional governance of an open research project that future endeavors can leverage to shape their own approach. The first section, Project Structure, covers the project organization, its stated goals and values, its internal decision processes, and its funding and resources. The second section, Data and Model Governance, covers decisions relating to the questions of data subject consent, privacy, and model release.", "categories": ["cs.AI", "cs.CL", "cs.LG"]}
+{"id": "2312.05235", "date": "2023-12-08", "title": "Generative AI in Higher Education: Seeing ChatGPT Through Universities' Policies, Resources, and Guidelines", "abstract": "The advancements in Generative Artificial Intelligence (GenAI) provide opportunities to enrich educational experiences, but also raise concerns about academic integrity. Many educators have expressed anxiety and hesitation in integrating GenAI in their teaching practices, and are in needs of recommendations and guidance from their institutions that can support them to incorporate GenAI in their classrooms effectively. In order to respond to higher educators' needs, this study aims to explore how universities and educators respond and adapt to the development of GenAI in their academic contexts by analyzing academic policies and guidelines established by top-ranked U.S. universities regarding the use of GenAI, especially ChatGPT. Data sources include academic policies, statements, guidelines, and relevant resources provided by the top 100 universities in the U.S. Results show that the majority of these universities adopt an open but cautious approach towards GenAI. Primary concerns lie in ethical usage, accuracy, and data privacy. Most universities actively respond and provide diverse types of resources, such as syllabus templates, workshops, shared articles, and one-on-one consultations focusing on a range of topics: general technical introduction, ethical concerns, pedagogical applications, preventive strategies, data privacy, limitations, and detective tools. The findings provide four practical pedagogical implications for educators in teaching practices: accept its presence, align its use with learning objectives, evolve curriculum to prevent misuse, and adopt multifaceted evaluation strategies rather than relying on AI detectors. Two recommendations are suggested for educators in policy making: establish discipline-specific policies and guidelines, and manage sensitive information carefully.", "categories": ["cs.CL"]}
+{"id": "2312.09561", "date": "2023-12-15", "title": "Investigating Responsible AI for Scientific Research: An Empirical Study", "abstract": "Scientific research organizations that are developing and deploying Artificial Intelligence (AI) systems are at the intersection of technological progress and ethical considerations. The push for Responsible AI (RAI) in such institutions underscores the increasing emphasis on integrating ethical considerations within AI design and development, championing core values like fairness, accountability, and transparency. For scientific research organizations, prioritizing these practices is paramount not just for mitigating biases and ensuring inclusivity, but also for fostering trust in AI systems among both users and broader stakeholders. In this paper, we explore the practices at a research organization concerning RAI practices, aiming to assess the awareness and preparedness regarding the ethical risks inherent in AI design and development. We have adopted a mixed-method research approach, utilising a comprehensive survey combined with follow-up in-depth interviews with selected participants from AI-related projects. Our results have revealed certain knowledge gaps concerning ethical, responsible, and inclusive AI, with limitations in awareness of the available AI ethics frameworks. This revealed an overarching underestimation of the ethical risks that AI technologies can present, especially when implemented without proper guidelines and governance. Our findings reveal the need for a holistic and multi-tiered strategy to uplift capabilities and better support science research teams for responsible, ethical, and inclusive AI development and deployment.", "categories": ["cs.AI"]}
+{"id": "2401.12223", "date": "2023-12-22", "title": "The Global Impact of AI-Artificial Intelligence: Recent Advances and Future Directions, A Review", "abstract": "Artificial intelligence (AI) is an emerging technology that has the potential to transform many aspects of society, including the economy, healthcare, and transportation. This article synthesizes recent research literature on the global impact of AI, exploring its potential benefits and risks. The article highlights the implications of AI, including its impact on economic, ethical, social, security & privacy, and job displacement aspects. It discusses the ethical concerns surrounding AI development, including issues of bias, security, and privacy violations. To ensure the responsible development and deployment of AI, collaboration between government, industry, and academia is essential. The article concludes by emphasizing the importance of public engagement and education to promote awareness and understanding of AI's impact on society at large.", "categories": ["cs.AI"]}
+{"id": "2401.09459", "date": "2023-12-30", "title": "What's my role? Modelling responsibility for AI-based safety-critical systems", "abstract": "AI-Based Safety-Critical Systems (AI-SCS) are being increasingly deployed in the real world. These can pose a risk of harm to people and the environment. Reducing that risk is an overarching priority during development and operation. As more AI-SCS become autonomous, a layer of risk management via human intervention has been removed. Following an accident it will be important to identify causal contributions and the different responsible actors behind those to learn from mistakes and prevent similar future events. Many authors have commented on the \"responsibility gap\" where it is difficult for developers and manufacturers to be held responsible for harmful behaviour of an AI-SCS. This is due to the complex development cycle for AI, uncertainty in AI performance, and dynamic operating environment. A human operator can become a \"liability sink\" absorbing blame for the consequences of AI-SCS outputs they weren't responsible for creating, and may not have understanding of. This cross-disciplinary paper considers different senses of responsibility (role, moral, legal and causal), and how they apply in the context of AI-SCS safety. We use a core concept (Actor(A) is responsible for Occurrence(O)) to create role responsibility models, producing a practical method to capture responsibility relationships and provide clarity on the previously identified responsibility issues. Our paper demonstrates the approach with two examples: a retrospective analysis of the Tempe Arizona fatal collision involving an autonomous vehicle, and a safety focused predictive role-responsibility analysis for an AI-based diabetes co-morbidity predictor. In both examples our primary focus is on safety, aiming to reduce unfair or disproportionate blame being placed on operators or developers. We present a discussion and avenues for future research.", "categories": ["cs.AI"]}

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+{"id": "2307.01494", "date": "2023-07-04", "title": "Review of Deep Learning-based Malware Detection for Android and Windows System", "abstract": "Differentiating malware is important to determine their behaviors and level of threat; as well as to devise defensive strategy against them. In response, various anti-malware systems have been developed to distinguish between different malwares. However, most of the recent malware families are Artificial Intelligence (AI) enable and can deceive traditional anti-malware systems using different obfuscation techniques. Therefore, only AI-enabled anti-malware system is robust against these techniques and can detect different features in the malware files that aid in malicious activities. In this study we review two AI-enabled techniques for detecting malware in Windows and Android operating system, respectively. Both the techniques achieved perfect accuracy in detecting various malware families.", "categories": ["cs.LG"]}
+{"id": "2307.11032", "date": "2023-07-07", "title": "A Natural Language Processing Approach to Malware Classification", "abstract": "Many different machine learning and deep learning techniques have been successfully employed for malware detection and classification. Examples of popular learning techniques in the malware domain include Hidden Markov Models (HMM), Random Forests (RF), Convolutional Neural Networks (CNN), Support Vector Machines (SVM), and Recurrent Neural Networks (RNN) such as Long Short-Term Memory (LSTM) networks. In this research, we consider a hybrid architecture, where HMMs are trained on opcode sequences, and the resulting hidden states of these trained HMMs are used as feature vectors in various classifiers. In this context, extracting the HMM hidden state sequences can be viewed as a form of feature engineering that is somewhat analogous to techniques that are commonly employed in Natural Language Processing (NLP). We find that this NLP-based approach outperforms other popular techniques on a challenging malware dataset, with an HMM-Random Forrest model yielding the best results.", "categories": ["cs.LG"]}
+{"id": "2307.05614", "date": "2023-07-10", "title": "Impact of Feature Encoding on Malware Classification Explainability", "abstract": "This paper investigates the impact of feature encoding techniques on the explainability of XAI (Explainable Artificial Intelligence) algorithms. Using a malware classification dataset, we trained an XGBoost model and compared the performance of two feature encoding methods: Label Encoding (LE) and One Hot Encoding (OHE). Our findings reveal a marginal performance loss when using OHE instead of LE. However, the more detailed explanations provided by OHE compensated for this loss. We observed that OHE enables deeper exploration of details in both global and local contexts, facilitating more comprehensive answers. Additionally, we observed that using OHE resulted in smaller explanation files and reduced analysis time for human analysts. These findings emphasize the significance of considering feature encoding techniques in XAI research and suggest potential for further exploration by incorporating additional encoding methods and innovative visualization approaches.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2307.05095", "date": "2023-07-11", "title": "ATWM: Defense against adversarial malware based on adversarial training", "abstract": "Deep learning technology has made great achievements in the field of image. In order to defend against malware attacks, researchers have proposed many Windows malware detection models based on deep learning. However, deep learning models are vulnerable to adversarial example attacks. Malware can generate adversarial malware with the same malicious function to attack the malware detection model and evade detection of the model. Currently, many adversarial defense studies have been proposed, but existing adversarial defense studies are based on image sample and cannot be directly applied to malware sample. Therefore, this paper proposes an adversarial malware defense method based on adversarial training. This method uses preprocessing to defend simple adversarial examples to reduce the difficulty of adversarial training. Moreover, this method improves the adversarial defense capability of the model through adversarial training. We experimented with three attack methods in two sets of datasets, and the results show that the method in this paper can improve the adversarial defense capability of the model without reducing the accuracy of the model.", "categories": ["cs.AI"]}
+{"id": "2307.10256", "date": "2023-07-17", "title": "Hidden Markov Models with Random Restarts vs Boosting for Malware Detection", "abstract": "Effective and efficient malware detection is at the forefront of research into building secure digital systems. As with many other fields, malware detection research has seen a dramatic increase in the application of machine learning algorithms. One machine learning technique that has been used widely in the field of pattern matching in general-and malware detection in particular-is hidden Markov models (HMMs). HMM training is based on a hill climb, and hence we can often improve a model by training multiple times with different initial values. In this research, we compare boosted HMMs (using AdaBoost) to HMMs trained with multiple random restarts, in the context of malware detection. These techniques are applied to a variety of challenging malware datasets. We find that random restarts perform surprisingly well in comparison to boosting. Only in the most difficult \"cold start\" cases (where training data is severely limited) does boosting appear to offer sufficient improvement to justify its higher computational cost in the scoring phase.", "categories": ["cs.LG"]}
+{"id": "2307.14057", "date": "2023-07-26", "title": "Open Image Content Disarm And Reconstruction", "abstract": "With the advance in malware technology, attackers create new ways to hide their malicious code from antivirus services. One way to obfuscate an attack is to use common files as cover to hide the malicious scripts, so the malware will look like a legitimate file. Although cutting-edge Artificial Intelligence and content signature exist, evasive malware successfully bypasses next-generation malware detection using advanced methods like steganography. Some of the files commonly used to hide malware are image files (e.g., JPEG). In addition, some malware use steganography to hide malicious scripts or sensitive data in images. Steganography in images is difficult to detect even with specialized tools. Image-based attacks try to attack the user's device using malicious payloads or utilize image steganography to hide sensitive data inside legitimate images and leak it outside the user's device. Therefore in this paper, we present a novel Image Content Disarm and Reconstruction (ICDR). Our ICDR system removes potential malware, with a zero trust approach, while maintaining high image quality and file usability. By extracting the image data, removing it from the rest of the file, and manipulating the image pixels, it is possible to disable or remove the hidden malware inside the file.", "categories": ["cs.AI"]}
+{"id": "2307.14657", "date": "2023-07-27", "title": "Decoding the Secrets of Machine Learning in Malware Classification: A Deep Dive into Datasets, Feature Extraction, and Model Performance", "abstract": "Many studies have proposed machine-learning (ML) models for malware detection and classification, reporting an almost-perfect performance. However, they assemble ground-truth in different ways, use diverse static- and dynamic-analysis techniques for feature extraction, and even differ on what they consider a malware family. As a consequence, our community still lacks an understanding of malware classification results: whether they are tied to the nature and distribution of the collected dataset, to what extent the number of families and samples in the training dataset influence performance, and how well static and dynamic features complement each other. This work sheds light on those open questions. by investigating the key factors influencing ML-based malware detection and classification. For this, we collect the largest balanced malware dataset so far with 67K samples from 670 families (100 samples each), and train state-of-the-art models for malware detection and family classification using our dataset. Our results reveal that static features perform better than dynamic features, and that combining both only provides marginal improvement over static features. We discover no correlation between packing and classification accuracy, and that missing behaviors in dynamically-extracted features highly penalize their performance. We also demonstrate how a larger number of families to classify make the classification harder, while a higher number of samples per family increases accuracy. Finally, we find that models trained on a uniform distribution of samples per family better generalize on unseen data.", "categories": ["cs.LG"]}
+{"id": "2308.04704", "date": "2023-08-09", "title": "A Feature Set of Small Size for the PDF Malware Detection", "abstract": "Machine learning (ML)-based malware detection systems are becoming increasingly important as malware threats increase and get more sophisticated. PDF files are often used as vectors for phishing attacks because they are widely regarded as trustworthy data resources, and are accessible across different platforms. Therefore, researchers have developed many different PDF malware detection methods. Performance in detecting PDF malware is greatly influenced by feature selection. In this research, we propose a small features set that don't require too much domain knowledge of the PDF file. We evaluate proposed features with six different machine learning models. We report the best accuracy of 99.75% when using Random Forest model. Our proposed feature set, which consists of just 12 features, is one of the most conciseness in the field of PDF malware detection. Despite its modest size, we obtain comparable results to state-of-the-art that employ a much larger set of features.", "categories": ["cs.LG"]}
+{"id": "2308.08906", "date": "2023-08-17", "title": "Towards a Practical Defense against Adversarial Attacks on Deep Learning-based Malware Detectors via Randomized Smoothing", "abstract": "Malware detectors based on deep learning (DL) have been shown to be susceptible to malware examples that have been deliberately manipulated in order to evade detection, a.k.a. adversarial malware examples. More specifically, it has been show that deep learning detectors are vulnerable to small changes on the input file. Given this vulnerability of deep learning detectors, we propose a practical defense against adversarial malware examples inspired by randomized smoothing. In our work, instead of employing Gaussian or Laplace noise when randomizing inputs, we propose a randomized ablation-based smoothing scheme that ablates a percentage of the bytes within an executable. During training, our randomized ablation-based smoothing scheme trains a base classifier based on ablated versions of the executable files. At test time, the final classification for a given input executable is taken as the class most commonly predicted by the classifier on a set of ablated versions of the original executable. To demonstrate the suitability of our approach we have empirically evaluated the proposed ablation-based model against various state-of-the-art evasion attacks on the BODMAS dataset. Results show greater robustness and generalization capabilities to adversarial malware examples in comparison to a non-smoothed classifier.", "categories": ["cs.AI"]}
+{"id": "2308.09958", "date": "2023-08-19", "title": "A Comparison of Adversarial Learning Techniques for Malware Detection", "abstract": "Machine learning has proven to be a useful tool for automated malware detection, but machine learning models have also been shown to be vulnerable to adversarial attacks. This article addresses the problem of generating adversarial malware samples, specifically malicious Windows Portable Executable files. We summarize and compare work that has focused on adversarial machine learning for malware detection. We use gradient-based, evolutionary algorithm-based, and reinforcement-based methods to generate adversarial samples, and then test the generated samples against selected antivirus products. We compare the selected methods in terms of accuracy and practical applicability. The results show that applying optimized modifications to previously detected malware can lead to incorrect classification of the file as benign. It is also known that generated malware samples can be successfully used against detection models other than those used to generate them and that using combinations of generators can create new samples that evade detection. Experiments show that the Gym-malware generator, which uses a reinforcement learning approach, has the greatest practical potential. This generator achieved an average sample generation time of 5.73 seconds and the highest average evasion rate of 44.11%. Using the Gym-malware generator in combination with itself improved the evasion rate to 58.35%.", "categories": ["cs.LG"]}
+{"id": "2308.10821", "date": "2023-08-21", "title": "Optimized Deep Learning Models for Malware Detection under Concept Drift", "abstract": "Despite the promising results of machine learning models in malicious files detection, they face the problem of concept drift due to their constant evolution. This leads to declining performance over time, as the data distribution of the new files differs from the training one, requiring frequent model update. In this work, we propose a model-agnostic protocol to improve a baseline neural network against drift. We show the importance of feature reduction and training with the most recent validation set possible, and propose a loss function named Drift-Resilient Binary Cross-Entropy, an improvement to the classical Binary Cross-Entropy more effective against drift. We train our model on the EMBER dataset, published in2018, and evaluate it on a dataset of recent malicious files, collected between 2020 and 2023. Our improved model shows promising results, detecting 15.2% more malware than a baseline model.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2310.06841", "date": "2023-08-21", "title": "Malware Classification using Deep Neural Networks: Performance Evaluation and Applications in Edge Devices", "abstract": "With the increasing extent of malware attacks in the present day along with the difficulty in detecting modern malware, it is necessary to evaluate the effectiveness and performance of Deep Neural Networks (DNNs) for malware classification. Multiple DNN architectures can be designed and trained to detect and classify malware binaries. Results demonstrate the potential of DNNs in accurately classifying malware with high accuracy rates observed across different malware types. Additionally, the feasibility of deploying these DNN models on edge devices to enable real-time classification, particularly in resource-constrained scenarios proves to be integral to large IoT systems. By optimizing model architectures and leveraging edge computing capabilities, the proposed methodologies achieve efficient performance even with limited resources. This study contributes to advancing malware detection techniques and emphasizes the significance of integrating cybersecurity measures for the early detection of malware and further preventing the adverse effects caused by such attacks. Optimal considerations regarding the distribution of security tasks to edge devices are addressed to ensure that the integrity and availability of large scale IoT systems are not compromised due to malware attacks, advocating for a more resilient and secure digital ecosystem.", "categories": ["cs.LG"]}
+{"id": "2308.15237", "date": "2023-08-29", "title": "Assessing Cyclostationary Malware Detection via Feature Selection and Classification", "abstract": "Cyclostationarity involves periodic statistical variations in signals and processes, commonly used in signal analysis and network security. In the context of attacks, cyclostationarity helps detect malicious behaviors within network traffic, such as traffic patterns in Distributed Denial of Service (DDoS) attacks or hidden communication channels in malware. This approach enhances security by identifying abnormal patterns and informing Network Intrusion Detection Systems (NIDSs) to recognize potential attacks, enhancing protection against both known and novel threats. This research focuses on identifying cyclostationary malware behavior and its detection. The main goal is to pinpoint essential cyclostationary features used in NIDSs. These features are extracted using algorithms such as Boruta and Principal Component Analysis (PCA), and then categorized to find the most significant cyclostationary patterns. The aim of this article is to reveal periodically changing malware behaviors through cyclostationarity. The study highlights the importance of spotting cyclostationary malware in NIDSs by using established datasets like KDD99, NSL-KDD, and the UGRansome dataset. The UGRansome dataset is designed for anomaly detection research and includes both normal and abnormal network threat categories of zero-day attacks. A comparison is made using the Random Forest (RF) and Support Vector Machine (SVM) algorithms, while also evaluating the effectiveness of Boruta and PCA. The findings show that PCA is more promising than using Boruta alone for extracting cyclostationary network feature patterns. Additionally, the analysis identifies the internet protocol as the most noticeable cyclostationary feature pattern used by malware. Notably, the UGRansome dataset outperforms the KDD99 and NSL-KDD, achieving 99% accuracy in signature malware detection using the RF algorithm and 98% with the SVM.", "categories": ["cs.LG"]}
+{"id": "2308.16562", "date": "2023-08-31", "title": "The Power of MEME: Adversarial Malware Creation with Model-Based Reinforcement Learning", "abstract": "Due to the proliferation of malware, defenders are increasingly turning to automation and machine learning as part of the malware detection tool-chain. However, machine learning models are susceptible to adversarial attacks, requiring the testing of model and product robustness. Meanwhile, attackers also seek to automate malware generation and evasion of antivirus systems, and defenders try to gain insight into their methods. This work proposes a new algorithm that combines Malware Evasion and Model Extraction (MEME) attacks. MEME uses model-based reinforcement learning to adversarially modify Windows executable binary samples while simultaneously training a surrogate model with a high agreement with the target model to evade. To evaluate this method, we compare it with two state-of-the-art attacks in adversarial malware creation, using three well-known published models and one antivirus product as targets. Results show that MEME outperforms the state-of-the-art methods in terms of evasion capabilities in almost all cases, producing evasive malware with an evasion rate in the range of 32-73%. It also produces surrogate models with a prediction label agreement with the respective target models between 97-99%. The surrogate could be used to fine-tune and improve the evasion rate in the future.", "categories": ["cs.AI"]}
+{"id": "2309.01350", "date": "2023-09-04", "title": "MalwareDNA: Simultaneous Classification of Malware, Malware Families, and Novel Malware", "abstract": "Malware is one of the most dangerous and costly cyber threats to national security and a crucial factor in modern cyber-space. However, the adoption of machine learning (ML) based solutions against malware threats has been relatively slow. Shortcomings in the existing ML approaches are likely contributing to this problem. The majority of current ML approaches ignore real-world challenges such as the detection of novel malware. In addition, proposed ML approaches are often designed either for malware/benign-ware classification or malware family classification. Here we introduce and showcase preliminary capabilities of a new method that can perform precise identification of novel malware families, while also unifying the capability for malware/benign-ware classification and malware family classification into a single framework.", "categories": ["cs.LG"]}
+{"id": "2309.01866", "date": "2023-09-05", "title": "Efficient Query-Based Attack against ML-Based Android Malware Detection under Zero Knowledge Setting", "abstract": "The widespread adoption of the Android operating system has made malicious Android applications an appealing target for attackers. Machine learning-based (ML-based) Android malware detection (AMD) methods are crucial in addressing this problem; however, their vulnerability to adversarial examples raises concerns. Current attacks against ML-based AMD methods demonstrate remarkable performance but rely on strong assumptions that may not be realistic in real-world scenarios, e.g., the knowledge requirements about feature space, model parameters, and training dataset. To address this limitation, we introduce AdvDroidZero, an efficient query-based attack framework against ML-based AMD methods that operates under the zero knowledge setting. Our extensive evaluation shows that AdvDroidZero is effective against various mainstream ML-based AMD methods, in particular, state-of-the-art such methods and real-world antivirus solutions.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2309.09807", "date": "2023-09-18", "title": "Efficient Concept Drift Handling for Batch Android Malware Detection Models", "abstract": "The rapidly evolving nature of Android apps poses a significant challenge to static batch machine learning algorithms employed in malware detection systems, as they quickly become obsolete. Despite this challenge, the existing literature pays limited attention to addressing this issue, with many advanced Android malware detection approaches, such as Drebin, DroidDet and MaMaDroid, relying on static models. In this work, we show how retraining techniques are able to maintain detector capabilities over time. Particularly, we analyze the effect of two aspects in the efficiency and performance of the detectors: 1) the frequency with which the models are retrained, and 2) the data used for retraining. In the first experiment, we compare periodic retraining with a more advanced concept drift detection method that triggers retraining only when necessary. In the second experiment, we analyze sampling methods to reduce the amount of data used to retrain models. Specifically, we compare fixed sized windows of recent data and state-of-the-art active learning methods that select those apps that help keep the training dataset small but diverse. Our experiments show that concept drift detection and sample selection mechanisms result in very efficient retraining strategies which can be successfully used to maintain the performance of the static Android malware state-of-the-art detectors in changing environments.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2310.10664", "date": "2023-09-19", "title": "Nebula: Self-Attention for Dynamic Malware Analysis", "abstract": "Dynamic analysis enables detecting Windows malware by executing programs in a controlled environment and logging their actions. Previous work has proposed training machine learning models, i.e., convolutional and long short-term memory networks, on homogeneous input features like runtime APIs to either detect or classify malware, neglecting other relevant information coming from heterogeneous data like network and file operations. To overcome these issues, we introduce Nebula, a versatile, self-attention Transformer-based neural architecture that generalizes across different behavioral representations and formats, combining diverse information from dynamic log reports. Nebula is composed by several components needed to tokenize, filter, normalize and encode data to feed the transformer architecture. We firstly perform a comprehensive ablation study to evaluate their impact on the performance of the whole system, highlighting which components can be used as-is, and which must be enriched with specific domain knowledge. We perform extensive experiments on both malware detection and classification tasks, using three datasets acquired from different dynamic analyses platforms, show that, on average, Nebula outperforms state-of-the-art models at low false positive rates, with a peak of 12% improvement. Moreover, we showcase how self-supervised learning pre-training matches the performance of fully-supervised models with only 20% of training data, and we inspect the output of Nebula through explainable AI techniques, pinpointing how attention is focusing on specific tokens correlated to malicious activities of malware families. To foster reproducibility, we open-source our findings and models at https://github.com/dtrizna/nebula.", "categories": ["cs.LG"]}
+{"id": "2310.10670", "date": "2023-09-24", "title": "Smart OMVI: Obfuscated Malware Variant Identification using a novel dataset", "abstract": "Cybersecurity has become a significant issue in the digital era as a result of the growth in everyday computer use. Cybercriminals now engage in more than virus distribution and computer hacking. Cyberwarfare has developed as a result because it has become a threat to a nation's survival. Malware analysis serves as the first line of defence against an attack and is a significant component of cybercrime. Every day, malware attacks target a large number of computer users, businesses, and governmental agencies, causing billions of dollars in losses. Malware may evade multiple AV software with a very minor, cunning tweak made by its designers, despite the fact that security experts have a variety of tools at their disposal to identify it. To address this challenge, a new dataset called the Obfuscated Malware Dataset (OMD) has been developed. This dataset comprises 40 distinct malware families having 21924 samples, and it incorporates obfuscation techniques that mimic the strategies employed by malware creators to make their malware variations different from the original samples. The purpose of this dataset is to provide a more realistic and representative environment for evaluating the effectiveness of malware analysis techniques. Different conventional machine learning algorithms including but not limited to Support Vector Machine (SVM), Random Forrest (RF), Extreme Gradient Boosting (XGBOOST) etc are applied and contrasted. The results demonstrated that XGBoost outperformed the other algorithms, achieving an accuracy of f 82%, precision of 88%, recall of 80%, and an F1-Score of 83%.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2309.13841", "date": "2023-09-25", "title": "On the Effectiveness of Adversarial Samples against Ensemble Learning-based Windows PE Malware Detectors", "abstract": "Recently, there has been a growing focus and interest in applying machine learning (ML) to the field of cybersecurity, particularly in malware detection and prevention. Several research works on malware analysis have been proposed, offering promising results for both academic and practical applications. In these works, the use of Generative Adversarial Networks (GANs) or Reinforcement Learning (RL) can aid malware creators in crafting metamorphic malware that evades antivirus software. In this study, we propose a mutation system to counteract ensemble learning-based detectors by combining GANs and an RL model, overcoming the limitations of the MalGAN model. Our proposed FeaGAN model is built based on MalGAN by incorporating an RL model called the Deep Q-network anti-malware Engines Attacking Framework (DQEAF). The RL model addresses three key challenges in performing adversarial attacks on Windows Portable Executable malware, including format preservation, executability preservation, and maliciousness preservation. In the FeaGAN model, ensemble learning is utilized to enhance the malware detector's evasion ability, with the generated adversarial patterns. The experimental results demonstrate that 100\\% of the selected mutant samples preserve the format of executable files, while certain successes in both executability preservation and maliciousness preservation are achieved, reaching a stable success rate.", "categories": ["cs.LG"]}
+{"id": "2310.00516", "date": "2023-09-30", "title": "Enhancing Efficiency and Privacy in Memory-Based Malware Classification through Feature Selection", "abstract": "Malware poses a significant security risk to individuals, organizations, and critical infrastructure by compromising systems and data. Leveraging memory dumps that offer snapshots of computer memory can aid the analysis and detection of malicious content, including malware. To improve the efficacy and address privacy concerns in malware classification systems, feature selection can play a critical role as it is capable of identifying the most relevant features, thus, minimizing the amount of data fed to classifiers. In this study, we employ three feature selection approaches to identify significant features from memory content and use them with a diverse set of classifiers to enhance the performance and privacy of the classification task. Comprehensive experiments are conducted across three levels of malware classification tasks: i) binary-level benign or malware classification, ii) malware type classification (including Trojan horse, ransomware, and spyware), and iii) malware family classification within each family (with varying numbers of classes). Results demonstrate that the feature selection strategy, incorporating mutual information and other methods, enhances classifier performance for all tasks. Notably, selecting only 25\\% and 50\\% of input features using Mutual Information and then employing the Random Forest classifier yields the best results. Our findings reinforce the importance of feature selection for malware classification and provide valuable insights for identifying appropriate approaches. By advancing the effectiveness and privacy of malware classification systems, this research contributes to safeguarding against security threats posed by malicious software.", "categories": ["cs.LG"]}
+{"id": "2310.01835", "date": "2023-10-03", "title": "EMBERSim: A Large-Scale Databank for Boosting Similarity Search in Malware Analysis", "abstract": "In recent years there has been a shift from heuristics-based malware detection towards machine learning, which proves to be more robust in the current heavily adversarial threat landscape. While we acknowledge machine learning to be better equipped to mine for patterns in the increasingly high amounts of similar-looking files, we also note a remarkable scarcity of the data available for similarity-targeted research. Moreover, we observe that the focus in the few related works falls on quantifying similarity in malware, often overlooking the clean data. This one-sided quantification is especially dangerous in the context of detection bypass. We propose to address the deficiencies in the space of similarity research on binary files, starting from EMBER - one of the largest malware classification data sets. We enhance EMBER with similarity information as well as malware class tags, to enable further research in the similarity space. Our contribution is threefold: (1) we publish EMBERSim, an augmented version of EMBER, that includes similarity-informed tags; (2) we enrich EMBERSim with automatically determined malware class tags using the open-source tool AVClass on VirusTotal data and (3) we describe and share the implementation for our class scoring technique and leaf similarity method.", "categories": ["cs.LG"]}
+{"id": "2310.02742", "date": "2023-10-04", "title": "Comparative Analysis of Imbalanced Malware Byteplot Image Classification using Transfer Learning", "abstract": "Cybersecurity is a major concern due to the increasing reliance on technology and interconnected systems. Malware detectors help mitigate cyber-attacks by comparing malware signatures. Machine learning can improve these detectors by automating feature extraction, identifying patterns, and enhancing dynamic analysis. In this paper, the performance of six multiclass classification models is compared on the Malimg dataset, Blended dataset, and Malevis dataset to gain insights into the effect of class imbalance on model performance and convergence. It is observed that the more the class imbalance less the number of epochs required for convergence and a high variance across the performance of different models. Moreover, it is also observed that for malware detectors ResNet50, EfficientNetB0, and DenseNet169 can handle imbalanced and balanced data well. A maximum precision of 97% is obtained for the imbalanced dataset, a maximum precision of 95% is obtained on the intermediate imbalance dataset, and a maximum precision of 95% is obtained for the perfectly balanced dataset.", "categories": ["cs.LG"]}
+{"id": "2310.03285", "date": "2023-10-05", "title": "Burning the Adversarial Bridges: Robust Windows Malware Detection Against Binary-level Mutations", "abstract": "Toward robust malware detection, we explore the attack surface of existing malware detection systems. We conduct root-cause analyses of the practical binary-level black-box adversarial malware examples. Additionally, we uncover the sensitivity of volatile features within the detection engines and exhibit their exploitability. Highlighting volatile information channels within the software, we introduce three software pre-processing steps to eliminate the attack surface, namely, padding removal, software stripping, and inter-section information resetting. Further, to counter the emerging section injection attacks, we propose a graph-based section-dependent information extraction scheme for software representation. The proposed scheme leverages aggregated information within various sections in the software to enable robust malware detection and mitigate adversarial settings. Our experimental results show that traditional malware detection models are ineffective against adversarial threats. However, the attack surface can be largely reduced by eliminating the volatile information. Therefore, we propose simple-yet-effective methods to mitigate the impacts of binary manipulation attacks. Overall, our graph-based malware detection scheme can accurately detect malware with an area under the curve score of 88.32\\% and a score of 88.19% under a combination of binary manipulation attacks, exhibiting the efficiency of our proposed scheme.", "categories": ["cs.LG"]}
+{"id": "2310.15645", "date": "2023-10-24", "title": "Light up that Droid! On the Effectiveness of Static Analysis Features against App Obfuscation for Android Malware Detection", "abstract": "Malware authors have seen obfuscation as the mean to bypass malware detectors based on static analysis features. For Android, several studies have confirmed that many anti-malware products are easily evaded with simple program transformations. As opposed to these works, ML detection proposals for Android leveraging static analysis features have also been proposed as obfuscation-resilient. Therefore, it needs to be determined to what extent the use of a specific obfuscation strategy or tool poses a risk for the validity of ML malware detectors for Android based on static analysis features. To shed some light in this regard, in this article we assess the impact of specific obfuscation techniques on common features extracted using static analysis and determine whether the changes are significant enough to undermine the effectiveness of ML malware detectors that rely on these features. The experimental results suggest that obfuscation techniques affect all static analysis features to varying degrees across different tools. However, certain features retain their validity for ML malware detection even in the presence of obfuscation. Based on these findings, we propose a ML malware detector for Android that is robust against obfuscation and outperforms current state-of-the-art detectors.", "categories": ["cs.LG"]}
+{"id": "2310.18165", "date": "2023-10-27", "title": "Enhancing Enterprise Network Security: Comparing Machine-Level and Process-Level Analysis for Dynamic Malware Detection", "abstract": "Analysing malware is important to understand how malicious software works and to develop appropriate detection and prevention methods. Dynamic analysis can overcome evasion techniques commonly used to bypass static analysis and provide insights into malware runtime activities. Much research on dynamic analysis focused on investigating machine-level information (e.g., CPU, memory, network usage) to identify whether a machine is running malicious activities. A malicious machine does not necessarily mean all running processes on the machine are also malicious. If we can isolate the malicious process instead of isolating the whole machine, we could kill the malicious process, and the machine can keep doing its job. Another challenge dynamic malware detection research faces is that the samples are executed in one machine without any background applications running. It is unrealistic as a computer typically runs many benign (background) applications when a malware incident happens. Our experiment with machine-level data shows that the existence of background applications decreases previous state-of-the-art accuracy by about 20.12% on average. We also proposed a process-level Recurrent Neural Network (RNN)-based detection model. Our proposed model performs better than the machine-level detection model; 0.049 increase in detection rate and a false-positive rate below 0.1.", "categories": ["cs.LG"]}
+{"id": "2311.16143", "date": "2023-11-05", "title": "Ransomware Detection and Classification using Machine Learning", "abstract": "Vicious assaults, malware, and various ransomware pose a cybersecurity threat, causing considerable damage to computer structures, servers, and mobile and web apps across various industries and businesses. These safety concerns are important and must be addressed immediately. Ransomware detection and classification are critical for guaranteeing rapid reaction and prevention. This study uses the XGBoost classifier and Random Forest (RF) algorithms to detect and classify ransomware attacks. This approach involves analyzing the behaviour of ransomware and extracting relevant features that can help distinguish between different ransomware families. The models are evaluated on a dataset of ransomware attacks and demonstrate their effectiveness in accurately detecting and classifying ransomware. The results show that the XGBoost classifier, Random Forest Classifiers, can effectively detect and classify different ransomware attacks with high accuracy, thereby providing a valuable tool for enhancing cybersecurity.", "categories": ["cs.AI", "cs.CV", "cs.LG"]}
+{"id": "2311.04372", "date": "2023-11-07", "title": "Enhancing Malware Detection by Integrating Machine Learning with Cuckoo Sandbox", "abstract": "In the modern era, malware is experiencing a significant increase in both its variety and quantity, aligning with the widespread adoption of the digital world. This surge in malware has emerged as a critical challenge in the realm of cybersecurity, prompting numerous research endeavors and contributions to address the issue. Machine learning algorithms have been leveraged for malware detection due to their ability to uncover concealed patterns within vast datasets. However, deep learning algorithms, characterized by their multi-layered structure, surpass the limitations of traditional machine learning approaches. By employing deep learning techniques such as CNN (Convolutional Neural Network) and RNN (Recurrent Neural Network), this study aims to classify and identify malware extracted from a dataset containing API call sequences. The performance of these algorithms is compared with that of conventional machine learning methods, including SVM (Support Vector Machine), RF (Random Forest), KNN (K-Nearest Neighbors), XGB (Extreme Gradient Boosting), and GBC (Gradient Boosting Classifier), all using the same dataset. The outcomes of this research demonstrate that both deep learning and machine learning algorithms achieve remarkably high levels of accuracy, reaching up to 99% in certain cases.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2311.11605", "date": "2023-11-20", "title": "Machine learning-based malware detection for IoT devices using control-flow data", "abstract": "Embedded devices are specialised devices designed for one or only a few purposes. They are often part of a larger system, through wired or wireless connection. Those embedded devices that are connected to other computers or embedded systems through the Internet are called Internet of Things (IoT for short) devices. With their widespread usage and their insufficient protection, these devices are increasingly becoming the target of malware attacks. Companies often cut corners to save manufacturing costs or misconfigure when producing these devices. This can be lack of software updates, ports left open or security defects by design. Although these devices may not be as powerful as a regular computer, their large number makes them suitable candidates for botnets. Other types of IoT devices can even cause health problems since there are even pacemakers connected to the Internet. This means, that without sufficient defence, even directed assaults are possible against people. The goal of this thesis project is to provide better security for these devices with the help of machine learning algorithms and reverse engineering tools. Specifically, I study the applicability of control-flow related data of executables for malware detection. I present a malware detection method with two phases. The first phase extracts control-flow related data using static binary analysis. The second phase classifies binary executables as either malicious or benign using a neural network model. I train the model using a dataset of malicious and benign ARM applications.", "categories": ["cs.AI"]}
+{"id": "2311.12760", "date": "2023-11-21", "title": "High-resolution Image-based Malware Classification using Multiple Instance Learning", "abstract": "This paper proposes a novel method of classifying malware into families using high-resolution greyscale images and multiple instance learning to overcome adversarial binary enlargement. Current methods of visualisation-based malware classification largely rely on lossy transformations of inputs such as resizing to handle the large, variable-sized images. Through empirical analysis and experimentation, it is shown that these approaches cause crucial information loss that can be exploited. The proposed solution divides the images into patches and uses embedding-based multiple instance learning with a convolutional neural network and an attention aggregation function for classification. The implementation is evaluated on the Microsoft Malware Classification dataset and achieves accuracies of up to $96.6\\%$ on adversarially enlarged samples compared to the baseline of $22.8\\%$. The Python code is available online at https://github.com/timppeters/MIL-Malware-Images .", "categories": ["cs.CV", "cs.LG"]}
+{"id": "2312.04596", "date": "2023-12-06", "title": "Feature Analysis of Encrypted Malicious Traffic", "abstract": "In recent years there has been a dramatic increase in the number of malware attacks that use encrypted HTTP traffic for self-propagation or communication. Antivirus software and firewalls typically will not have access to encryption keys, and therefore direct detection of malicious encrypted data is unlikely to succeed. However, previous work has shown that traffic analysis can provide indications of malicious intent, even in cases where the underlying data remains encrypted. In this paper, we apply three machine learning techniques to the problem of distinguishing malicious encrypted HTTP traffic from benign encrypted traffic and obtain results comparable to previous work. We then consider the problem of feature analysis in some detail. Previous work has often relied on human expertise to determine the most useful and informative features in this problem domain. We demonstrate that such feature-related information can be obtained directly from machine learning models themselves. We argue that such a machine learning based approach to feature analysis is preferable, as it is more reliable, and we can, for example, uncover relatively unintuitive interactions between features.", "categories": ["cs.LG"]}
+{"id": "2312.06423", "date": "2023-12-11", "title": "MalPurifier: Enhancing Android Malware Detection with Adversarial Purification against Evasion Attacks", "abstract": "Machine learning (ML) has gained significant adoption in Android malware detection to address the escalating threats posed by the rapid proliferation of malware attacks. However, recent studies have revealed the inherent vulnerabilities of ML-based detection systems to evasion attacks. While efforts have been made to address this critical issue, many of the existing defensive methods encounter challenges such as lower effectiveness or reduced generalization capabilities. In this paper, we introduce MalPurifier, a novel adversarial purification framework specifically engineered for Android malware detection. Specifically, MalPurifier integrates three key innovations: a diversified adversarial perturbation mechanism for robustness and generalizability, a protective noise injection strategy for benign data integrity, and a Denoising AutoEncoder (DAE) with a dual-objective loss for accurate purification and classification. Extensive experiments on two large-scale datasets demonstrate that MalPurifier significantly outperforms state-of-the-art defenses. It robustly defends against a comprehensive set of 37 perturbation-based evasion attacks, consistently achieving robust accuracies above 90.91%. As a lightweight, model-agnostic, and plug-and-play module, MalPurifier offers a practical and effective solution to bolster the security of ML-based Android malware detectors.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2312.08317", "date": "2023-12-13", "title": "Prompt Engineering-assisted Malware Dynamic Analysis Using GPT-4", "abstract": "Dynamic analysis methods effectively identify shelled, wrapped, or obfuscated malware, thereby preventing them from invading computers. As a significant representation of dynamic malware behavior, the API (Application Programming Interface) sequence, comprised of consecutive API calls, has progressively become the dominant feature of dynamic analysis methods. Though there have been numerous deep learning models for malware detection based on API sequences, the quality of API call representations produced by those models is limited. These models cannot generate representations for unknown API calls, which weakens both the detection performance and the generalization. Further, the concept drift phenomenon of API calls is prominent. To tackle these issues, we introduce a prompt engineering-assisted malware dynamic analysis using GPT-4. In this method, GPT-4 is employed to create explanatory text for each API call within the API sequence. Afterward, the pre-trained language model BERT is used to obtain the representation of the text, from which we derive the representation of the API sequence. Theoretically, this proposed method is capable of generating representations for all API calls, excluding the necessity for dataset training during the generation process. Utilizing the representation, a CNN-based detection model is designed to extract the feature. We adopt five benchmark datasets to validate the performance of the proposed model. The experimental results reveal that the proposed detection algorithm performs better than the state-of-the-art method (TextCNN). Specifically, in cross-database experiments and few-shot learning experiments, the proposed model achieves excellent detection performance and almost a 100% recall rate for malware, verifying its superior generalization performance. The code is available at: github.com/yan-scnu/Prompted_Dynamic_Detection.", "categories": ["cs.AI"]}
+{"id": "2312.09636", "date": "2023-12-15", "title": "A Malware Classification Survey on Adversarial Attacks and Defences", "abstract": "As the number and complexity of malware attacks continue to increase, there is an urgent need for effective malware detection systems. While deep learning models are effective at detecting malware, they are vulnerable to adversarial attacks. Attacks like this can create malicious files that are resistant to detection, creating a significant cybersecurity risk. Recent research has seen the development of several adversarial attack and response approaches aiming at strengthening deep learning models' resilience to such attacks. This survey study offers an in-depth look at current research in adversarial attack and defensive strategies for malware classification in cybersecurity. The methods are classified into four categories: generative models, feature-based approaches, ensemble methods, and hybrid tactics. The article outlines cutting-edge procedures within each area, assessing their benefits and drawbacks. Each topic presents cutting-edge approaches and explores their advantages and disadvantages. In addition, the study discusses the datasets and assessment criteria that are often utilized on this subject. Finally, it identifies open research difficulties and suggests future study options. This document is a significant resource for malware categorization and cyber security researchers and practitioners.", "categories": ["cs.LG"]}
+{"id": "2312.11559", "date": "2023-12-17", "title": "Android Malware Detection with Unbiased Confidence Guarantees", "abstract": "The impressive growth of smartphone devices in combination with the rising ubiquity of using mobile platforms for sensitive applications such as Internet banking, have triggered a rapid increase in mobile malware. In recent literature, many studies examine Machine Learning techniques, as the most promising approach for mobile malware detection, without however quantifying the uncertainty involved in their detections. In this paper, we address this problem by proposing a machine learning dynamic analysis approach that provides provably valid confidence guarantees in each malware detection. Moreover the particular guarantees hold for both the malicious and benign classes independently and are unaffected by any bias in the data. The proposed approach is based on a novel machine learning framework, called Conformal Prediction, combined with a random forests classifier. We examine its performance on a large-scale dataset collected by installing 1866 malicious and 4816 benign applications on a real android device. We make this collection of dynamic analysis data available to the research community. The obtained experimental results demonstrate the empirical validity, usefulness and unbiased nature of the outputs produced by the proposed approach.", "categories": ["cs.LG"]}
+{"id": "2312.12161", "date": "2023-12-19", "title": "Towards an in-depth detection of malware using distributed QCNN", "abstract": "Malware detection is an important topic of current cybersecurity, and Machine Learning appears to be one of the main considered solutions even if certain problems to generalize to new malware remain. In the aim of exploring the potential of quantum machine learning on this domain, our previous work showed that quantum neural networks do not perform well on image-based malware detection when using a few qubits. In order to enhance the performances of our quantum algorithms for malware detection using images, without increasing the resources needed in terms of qubits, we implement a new preprocessing of our dataset using Grayscale method, and we couple it with a model composed of five distributed quantum convolutional networks and a scoring function. We get an increase of around 20 \\% of our results, both on the accuracy of the test and its F1-score.", "categories": ["cs.AI"]}
+{"id": "2312.12667", "date": "2023-12-19", "title": "Discovering Malicious Signatures in Software from Structural Interactions", "abstract": "Malware represents a significant security concern in today's digital landscape, as it can destroy or disable operating systems, steal sensitive user information, and occupy valuable disk space. However, current malware detection methods, such as static-based and dynamic-based approaches, struggle to identify newly developed (``zero-day\") malware and are limited by customized virtual machine (VM) environments. To overcome these limitations, we propose a novel malware detection approach that leverages deep learning, mathematical techniques, and network science. Our approach focuses on static and dynamic analysis and utilizes the Low-Level Virtual Machine (LLVM) to profile applications within a complex network. The generated network topologies are input into the GraphSAGE architecture to efficiently distinguish between benign and malicious software applications, with the operation names denoted as node features. Importantly, the GraphSAGE models analyze the network's topological geometry to make predictions, enabling them to detect state-of-the-art malware and prevent potential damage during execution in a VM. To evaluate our approach, we conduct a study on a dataset comprising source code from 24,376 applications, specifically written in C/C++, sourced directly from widely-recognized malware and various types of benign software. The results show a high detection performance with an Area Under the Receiver Operating Characteristic Curve (AUROC) of 99.85%. Our approach marks a substantial improvement in malware detection, providing a notably more accurate and efficient solution when compared to current state-of-the-art malware detection methods.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2312.15813", "date": "2023-12-25", "title": "Small Effect Sizes in Malware Detection? Make Harder Train/Test Splits!", "abstract": "Industry practitioners care about small improvements in malware detection accuracy because their models are deployed to hundreds of millions of machines, meaning a 0.1\\% change can cause an overwhelming number of false positives. However, academic research is often restrained to public datasets on the order of ten thousand samples and is too small to detect improvements that may be relevant to industry. Working within these constraints, we devise an approach to generate a benchmark of configurable difficulty from a pool of available samples. This is done by leveraging malware family information from tools like AVClass to construct training/test splits that have different generalization rates, as measured by a secondary model. Our experiments will demonstrate that using a less accurate secondary model with disparate features is effective at producing benchmarks for a more sophisticated target model that is under evaluation. We also ablate against alternative designs to show the need for our approach.", "categories": ["cs.LG"]}
+{"id": "2312.17683", "date": "2023-12-29", "title": "Malware Detection in IOT Systems Using Machine Learning Techniques", "abstract": "Malware detection in IoT environments necessitates robust methodologies. This study introduces a CNN-LSTM hybrid model for IoT malware identification and evaluates its performance against established methods. Leveraging K-fold cross-validation, the proposed approach achieved 95.5% accuracy, surpassing existing methods. The CNN algorithm enabled superior learning model construction, and the LSTM classifier exhibited heightened accuracy in classification. Comparative analysis against prevalent techniques demonstrated the efficacy of the proposed model, highlighting its potential for enhancing IoT security. The study advocates for future exploration of SVMs as alternatives, emphasizes the need for distributed detection strategies, and underscores the importance of predictive analyses for a more powerful IOT security. This research serves as a platform for developing more resilient security measures in IoT ecosystems.", "categories": ["cs.LG"]}

search_shards/fixed/F208__2024-07-01.jsonl

@@ -0,0 +1,42 @@
+{"id": "2401.03196", "date": "2024-01-06", "title": "SecureReg: Combining NLP and MLP for Enhanced Detection of Malicious Domain Name Registrations", "abstract": "The escalating landscape of cyber threats, characterized by the registration of thousands of new domains daily for large-scale Internet attacks such as spam, phishing, and drive-by downloads, underscores the imperative for innovative detection methodologies. This paper introduces a cutting-edge approach for identifying suspicious domains at the onset of the registration process. The accompanying data pipeline generates crucial features by comparing new domains to registered domains, emphasizing the crucial similarity score. The proposed system analyzes semantic and numerical attributes by leveraging a novel combination of Natural Language Processing (NLP) techniques, including a pretrained CANINE model and Multilayer Perceptron (MLP) models, providing a robust solution for early threat detection. This integrated Pretrained NLP (CANINE) + MLP model showcases the outstanding performance, surpassing both individual pretrained NLP models and standalone MLP models. With an F1 score of 84.86\\% and an accuracy of 84.95\\% on the SecureReg dataset, it effectively detects malicious domain registrations. The findings demonstrate the effectiveness of the integrated approach and contribute to the ongoing efforts to develop proactive strategies to mitigate the risks associated with illicit online activities through the early identification of suspicious domain registrations.", "categories": ["cs.AI"]}
+{"id": "2401.12790", "date": "2024-01-23", "title": "MORPH: Towards Automated Concept Drift Adaptation for Malware Detection", "abstract": "Concept drift is a significant challenge for malware detection, as the performance of trained machine learning models degrades over time, rendering them impractical. While prior research in malware concept drift adaptation has primarily focused on active learning, which involves selecting representative samples to update the model, self-training has emerged as a promising approach to mitigate concept drift. Self-training involves retraining the model using pseudo labels to adapt to shifting data distributions. In this research, we propose MORPH -- an effective pseudo-label-based concept drift adaptation method specifically designed for neural networks. Through extensive experimental analysis of Android and Windows malware datasets, we demonstrate the efficacy of our approach in mitigating the impact of concept drift. Our method offers the advantage of reducing annotation efforts when combined with active learning. Furthermore, our method significantly improves over existing works in automated concept drift adaptation for malware detection.", "categories": ["cs.LG"]}
+{"id": "2401.15285", "date": "2024-01-27", "title": "Ransomware threat mitigation through network traffic analysis and machine learning techniques", "abstract": "In recent years, there has been a noticeable increase in cyberattacks using ransomware. Attackers use this malicious software to break into networks and harm computer systems. This has caused significant and lasting damage to various organizations, including government, private companies, and regular users. These attacks often lead to the loss or exposure of sensitive information, disruptions in normal operations, and persistent vulnerabilities. This paper focuses on a method for recognizing and identifying ransomware in computer networks. The approach relies on using machine learning algorithms and analyzing the patterns of network traffic. By collecting and studying this traffic, and then applying machine learning models, we can accurately identify and detect ransomware. The results of implementing this method show that machine learning algorithms can effectively pinpoint ransomware based on network traffic, achieving high levels of precision and accuracy.", "categories": ["cs.LG"]}
+{"id": "2401.16982", "date": "2024-01-30", "title": "ActDroid: An active learning framework for Android malware detection", "abstract": "The growing popularity of Android requires malware detection systems that can keep up with the pace of new software being released. According to a recent study, a new piece of malware appears online every 12 seconds. To address this, we treat Android malware detection as a streaming data problem and explore the use of active online learning as a means of mitigating the problem of labelling applications in a timely and cost-effective manner. Our resulting framework achieves accuracies of up to 96\\%, requires as little of 24\\% of the training data to be labelled, and compensates for concept drift that occurs between the release and labelling of an application. We also consider the broader practicalities of online learning within Android malware detection, and systematically explore the trade-offs between using different static, dynamic and hybrid feature sets to classify malware.", "categories": ["cs.AI"]}
+{"id": "2402.01359", "date": "2024-02-02", "title": "TESSERACT: Eliminating Experimental Bias in Malware Classification across Space and Time (Extended Version)", "abstract": "Machine learning (ML) plays a pivotal role in detecting malicious software. Despite the high F1-scores reported in numerous studies reaching upwards of 0.99, the issue is not completely solved. Malware detectors often experience performance decay due to constantly evolving operating systems and attack methods, which can render previously learned knowledge insufficient for accurate decision-making on new inputs. This paper argues that commonly reported results are inflated due to two pervasive sources of experimental bias in the detection task: spatial bias caused by data distributions that are not representative of a real-world deployment; and temporal bias caused by incorrect time splits of data, leading to unrealistic configurations. To address these biases, we introduce a set of constraints for fair experiment design, and propose a new metric, AUT, for classifier robustness in real-world settings. We additionally propose an algorithm designed to tune training data to enhance classifier performance. Finally, we present TESSERACT, an open-source framework for realistic classifier comparison. Our evaluation encompasses both traditional ML and deep learning methods, examining published works on an extensive Android dataset with 259,230 samples over a five-year span. Additionally, we conduct case studies in the Windows PE and PDF domains. Our findings identify the existence of biases in previous studies and reveal that significant performance enhancements are possible through appropriate, periodic tuning. We explore how mitigation strategies may support in achieving a more stable and better performance over time by employing multiple strategies to delay performance decay.", "categories": ["cs.LG"]}
+{"id": "2402.02600", "date": "2024-02-04", "title": "Evading Deep Learning-Based Malware Detectors via Obfuscation: A Deep Reinforcement Learning Approach", "abstract": "Adversarial Malware Generation (AMG), the generation of adversarial malware variants to strengthen Deep Learning (DL)-based malware detectors has emerged as a crucial tool in the development of proactive cyberdefense. However, the majority of extant works offer subtle perturbations or additions to executable files and do not explore full-file obfuscation. In this study, we show that an open-source encryption tool coupled with a Reinforcement Learning (RL) framework can successfully obfuscate malware to evade state-of-the-art malware detection engines and outperform techniques that use advanced modification methods. Our results show that the proposed method improves the evasion rate from 27%-49% compared to widely-used state-of-the-art reinforcement learning-based methods.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2402.02953", "date": "2024-02-05", "title": "Unraveling the Key of Machine Learning-based Android Malware Detection", "abstract": "With the rapid advancement of machine learning (ML), ML-based Android malware detection has gained significant popularity due to its ability to automatically learn malicious patterns from Android apps. However, the lack of an in-depth and systematic analysis of existing research makes it difficult to obtain a holistic understanding of the state of the art in this field. In this work, we present the most comprehensive investigation to date of ML-based Android malware detection systems, combining both empirical and quantitative analyses. We first organize prior work into a unified taxonomy based on Android app representations and the ML modeling pipeline. Building on this taxonomy, we design a general-purpose framework for ML-based Android malware detection and re-implement 12 representative approaches from three research communities -- software engineering, security, and machine learning. Using this framework, we conduct a large-scale evaluation across three key dimensions: detection effectiveness, robustness to real-world challenges, and efficiency. Despite extensive research efforts and encouraging results, our findings reveal that existing learning-based Android malware detectors still face significant challenges, including vulnerability to malware evolution and susceptibility to adversarial attacks. We attribute these limitations to the detectors' ability to capture and leverage malware semantics, defined as semantic information that characterizes malicious behaviors derived from APK features. Finally, we summarize our key insights and provide actionable recommendations to guide future research in this domain.", "categories": ["cs.LG"]}
+{"id": "2402.04102", "date": "2024-02-06", "title": "Use of Multi-CNNs for Section Analysis in Static Malware Detection", "abstract": "Existing research on malware detection focuses almost exclusively on the detection rate. However, in some cases, it is also important to understand the results of our algorithm, or to obtain more information, such as where to investigate in the file for an analyst. In this aim, we propose a new model to analyze Portable Executable files. Our method consists in splitting the files in different sections, then transform each section into an image, in order to train convolutional neural networks to treat specifically each identified section. Then we use all these scores returned by CNNs to compute a final detection score, using models that enable us to improve our analysis of the importance of each section in the final score.", "categories": ["cs.AI"]}
+{"id": "2402.11227", "date": "2024-02-17", "title": "On the Role of Similarity in Detecting Masquerading Files", "abstract": "Similarity has been applied to a wide range of security applications, typically used in machine learning models. We examine the problem posed by masquerading samples; that is samples crafted by bad actors to be similar or near identical to legitimate samples. We find that these samples potentially create significant problems for machine learning solutions. The primary problem being that bad actors can circumvent machine learning solutions by using masquerading samples. We then examine the interplay between digital signatures and machine learning solutions. In particular, we focus on executable files and code signing. We offer a taxonomy for masquerading files. We use a combination of similarity and clustering to find masquerading files. We use the insights gathered in this process to offer improvements to similarity based and machine learning security solutions.", "categories": ["cs.LG"]}
+{"id": "2402.11342", "date": "2024-02-17", "title": "Ransomware detection using stacked autoencoder for feature selection", "abstract": "The aim of this study is to propose and evaluate an advanced ransomware detection and classification method that combines a Stacked Autoencoder (SAE) for precise feature selection with a Long Short Term Memory (LSTM) classifier to enhance ransomware stratification accuracy. The proposed approach involves thorough pre processing of the UGRansome dataset and training an unsupervised SAE for optimal feature selection or fine tuning via supervised learning to elevate the LSTM model's classification capabilities. The study meticulously analyzes the autoencoder's learned weights and activations to identify essential features for distinguishing ransomware families from other malware and creates a streamlined feature set for precise classification. Extensive experiments, including up to 400 epochs and varying learning rates, are conducted to optimize the model's performance. The results demonstrate the outstanding performance of the SAE-LSTM model across all ransomware families, boasting high precision, recall, and F1 score values that underscore its robust classification capabilities. Furthermore, balanced average scores affirm the proposed model's ability to generalize effectively across various malware types. The proposed model achieves an exceptional 99% accuracy in ransomware classification, surpassing the Extreme Gradient Boosting (XGBoost) algorithm primarily due to its effective SAE feature selection mechanism. The model also demonstrates outstanding performance in identifying signature attacks, achieving a 98% accuracy rate.", "categories": ["cs.LG"]}
+{"id": "2402.11495", "date": "2024-02-18", "title": "Continuous Multi-Task Pre-training for Malicious URL Detection and Webpage Classification", "abstract": "Malicious URL detection and webpage classification are critical tasks in cybersecurity and information management. In recent years, extensive research has explored using BERT or similar language models to replace traditional machine learning methods for detecting malicious URLs and classifying webpages. While previous studies show promising results, they often apply existing language models to these tasks without accounting for the inherent differences in domain data (e.g., URLs being loosely structured and semantically sparse compared to text), leaving room for performance improvement. Furthermore, current approaches focus on single tasks and have not been tested in multi-task scenarios. To address these challenges, we propose urlBERT, a pre-trained URL encoder leveraging Transformer to encode foundational knowledge from billions of unlabeled URLs. To achieve it, we propose to use 5 unsupervised pretraining tasks to capture multi-level information of URL lexical, syntax, and semantics, and generate contrastive and adversarial representations. Furthermore, to avoid inter-pre-training competition and interference, we proposed a grouped sequential learning method to ensure effective training across multi-tasks. Finally, we leverage a two-stage fine-tuning approach to improve the training stability and efficiency of the task model. To assess the multitasking potential of urlBERT, we fine-tune the task model in both single-task and multi-task modes. The former creates a classification model for a single task, while the latter builds a classification model capable of handling multiple tasks. We evaluate urlBERT on three downstream tasks: phishing URL detection, advertising URL detection, and webpage classification. The results demonstrate that urlBERT outperforms standard pre-trained models, and its multi-task mode is capable of addressing the real-world demands of multitasking.", "categories": ["cs.LG"]}
+{"id": "2402.15267", "date": "2024-02-23", "title": "A Robust Defense against Adversarial Attacks on Deep Learning-based Malware Detectors via (De)Randomized Smoothing", "abstract": "Deep learning-based malware detectors have been shown to be susceptible to adversarial malware examples, i.e. malware examples that have been deliberately manipulated in order to avoid detection. In light of the vulnerability of deep learning detectors to subtle input file modifications, we propose a practical defense against adversarial malware examples inspired by (de)randomized smoothing. In this work, we reduce the chances of sampling adversarial content injected by malware authors by selecting correlated subsets of bytes, rather than using Gaussian noise to randomize inputs like in the Computer Vision (CV) domain. During training, our ablation-based smoothing scheme trains a base classifier to make classifications on a subset of contiguous bytes or chunk of bytes. At test time, a large number of chunks are then classified by a base classifier and the consensus among these classifications is then reported as the final prediction. We propose two strategies to determine the location of the chunks used for classification: (1) randomly selecting the locations of the chunks and (2) selecting contiguous adjacent chunks. To showcase the effectiveness of our approach, we have trained two classifiers with our chunk-based ablation schemes on the BODMAS dataset. Our findings reveal that the chunk-based smoothing classifiers exhibit greater resilience against adversarial malware examples generated with state-of-the-are evasion attacks, outperforming a non-smoothed classifier and a randomized smoothing-based classifier by a great margin.", "categories": ["cs.AI"]}
+{"id": "2402.18329", "date": "2024-02-28", "title": "Robust Synthetic Data-Driven Detection of Living-Off-the-Land Reverse Shells", "abstract": "Living-off-the-land (LOTL) techniques pose a significant challenge to security operations, exploiting legitimate tools to execute malicious commands that evade traditional detection methods. To address this, we present a robust augmentation framework for cyber defense systems as Security Information and Event Management (SIEM) solutions, enabling the detection of LOTL attacks such as reverse shells through machine learning. Leveraging real-world threat intelligence and adversarial training, our framework synthesizes diverse malicious datasets while preserving the variability of legitimate activity, ensuring high accuracy and low false-positive rates. We validate our approach through extensive experiments on enterprise-scale datasets, achieving a 90\\% improvement in detection rates over non-augmented baselines at an industry-grade False Positive Rate (FPR) of $10^{-5}$. We define black-box data-driven attacks that successfully evade unprotected models, and develop defenses to mitigate them, producing adversarially robust variants of ML models. Ethical considerations are central to this work; we discuss safeguards for synthetic data generation and the responsible release of pre-trained models across four best performing architectures, including both adversarially and regularly trained variants: https://huggingface.co/dtrizna/quasarnix. Furthermore, we provide a malicious LOTL dataset containing over 1 million augmented attack variants to enable reproducible research and community collaboration: https://huggingface.co/datasets/dtrizna/QuasarNix. This work offers a reproducible, scalable, and production-ready defense against evolving LOTL threats.", "categories": ["cs.LG"]}
+{"id": "2402.19027", "date": "2024-02-29", "title": "How to Train your Antivirus: RL-based Hardening through the Problem-Space", "abstract": "ML-based malware detection on dynamic analysis reports is vulnerable to both evasion and spurious correlations. In this work, we investigate a specific ML architecture employed in the pipeline of a widely-known commercial antivirus company, with the goal to harden it against adversarial malware. Adversarial training, the sole defensive technique that can confer empirical robustness, is not applicable out of the box in this domain, for the principal reason that gradient-based perturbations rarely map back to feasible problem-space programs. We introduce a novel Reinforcement Learning approach for constructing adversarial examples, a constituent part of adversarially training a model against evasion. Our approach comes with multiple advantages. It performs modifications that are feasible in the problem-space, and only those; thus it circumvents the inverse mapping problem. It also makes possible to provide theoretical guarantees on the robustness of the model against a particular set of adversarial capabilities. Our empirical exploration validates our theoretical insights, where we can consistently reach 0% Attack Success Rate after a few adversarial retraining iterations.", "categories": ["cs.AI"]}
+{"id": "2403.00890", "date": "2024-03-01", "title": "Improving Android Malware Detection Through Data Augmentation Using Wasserstein Generative Adversarial Networks", "abstract": "Generative Adversarial Networks (GANs) have demonstrated their versatility across various applications, including data augmentation and malware detection. This research explores the effectiveness of utilizing GAN-generated data to train a model for the detection of Android malware. Given the considerable storage requirements of Android applications, the study proposes a method to synthetically represent data using GANs, thereby reducing storage demands. The proposed methodology involves creating image representations of features extracted from an existing dataset. A GAN model is then employed to generate a more extensive dataset consisting of realistic synthetic grayscale images. Subsequently, this synthetic dataset is utilized to train a Convolutional Neural Network (CNN) designed to identify previously unseen Android malware applications. The study includes a comparative analysis of the CNN's performance when trained on real images versus synthetic images generated by the GAN. Furthermore, the research explores variations in performance between the Wasserstein Generative Adversarial Network (WGAN) and the Deep Convolutional Generative Adversarial Network (DCGAN). The investigation extends to studying the impact of image size and malware obfuscation on the classification model's effectiveness. The data augmentation approach implemented in this study resulted in a notable performance enhancement of the classification model, ranging from 1.5% to 7%, depending on the dataset. The highest achieved F1 score reached 0.975. Keywords--Generative Adversarial Networks, Android Malware, Data Augmentation, Wasserstein Generative Adversarial Network", "categories": ["cs.AI"]}
+{"id": "2403.02232", "date": "2024-03-04", "title": "Comprehensive evaluation of Mal-API-2019 dataset by machine learning in malware detection", "abstract": "This study conducts a thorough examination of malware detection using machine learning techniques, focusing on the evaluation of various classification models using the Mal-API-2019 dataset. The aim is to advance cybersecurity capabilities by identifying and mitigating threats more effectively. Both ensemble and non-ensemble machine learning methods, such as Random Forest, XGBoost, K Nearest Neighbor (KNN), and Neural Networks, are explored. Special emphasis is placed on the importance of data pre-processing techniques, particularly TF-IDF representation and Principal Component Analysis, in improving model performance. Results indicate that ensemble methods, particularly Random Forest and XGBoost, exhibit superior accuracy, precision, and recall compared to others, highlighting their effectiveness in malware detection. The paper also discusses limitations and potential future directions, emphasizing the need for continuous adaptation to address the evolving nature of malware. This research contributes to ongoing discussions in cybersecurity and provides practical insights for developing more robust malware detection systems in the digital era.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2403.03593", "date": "2024-03-06", "title": "Do You Trust Your Model? Emerging Malware Threats in the Deep Learning Ecosystem", "abstract": "Training high-quality deep learning models is a challenging task due to computational and technical requirements. A growing number of individuals, institutions, and companies increasingly rely on pre-trained, third-party models made available in public repositories. These models are often used directly or integrated in product pipelines with no particular precautions, since they are effectively just data in tensor form and considered safe. In this paper, we raise awareness of a new machine learning supply chain threat targeting neural networks. We introduce MaleficNet 2.0, a novel technique to embed self-extracting, self-executing malware in neural networks. MaleficNet 2.0 uses spread-spectrum channel coding combined with error correction techniques to inject malicious payloads in the parameters of deep neural networks. MaleficNet 2.0 injection technique is stealthy, does not degrade the performance of the model, and is robust against removal techniques. We design our approach to work both in traditional and distributed learning settings such as Federated Learning, and demonstrate that it is effective even when a reduced number of bits is used for the model parameters. Finally, we implement a proof-of-concept self-extracting neural network malware using MaleficNet 2.0, demonstrating the practicality of the attack against a widely adopted machine learning framework. Our aim with this work is to raise awareness against these new, dangerous attacks both in the research community and industry, and we hope to encourage further research in mitigation techniques against such threats.", "categories": ["cs.AI"]}
+{"id": "2403.09715", "date": "2024-03-11", "title": "Textual analysis of End User License Agreement for red-flagging potentially malicious software", "abstract": "New software and updates are downloaded by end users every day. Each dowloaded software has associated with it an End Users License Agreements (EULA), but this is rarely read. An EULA includes information to avoid legal repercussions. However,this proposes a host of potential problems such as spyware or producing an unwanted affect in the target system. End users do not read these EULA's because of length of the document and users find it extremely difficult to understand. Text summarization is one of the relevant solution to these kind of problems. This require a solution which can summarize the EULA and classify the EULA as \"Benign\" or \"Malicious\". We propose a solution in which we have summarize the EULA and classify the EULA as \"Benign\" or \"Malicious\". We extract EULA text of different sofware's then we classify the text using eight different supervised classifiers. we use ensemble learning to classify the EULA as benign or malicious using five different text summarization methods. An accuracy of $95.8$\\% shows the effectiveness of the presented approach.", "categories": ["cs.CL", "cs.LG"]}
+{"id": "2403.07540", "date": "2024-03-12", "title": "WannaLaugh: A Configurable Ransomware Emulator -- Learning to Mimic Malicious Storage Traces", "abstract": "Ransomware, a fearsome and rapidly evolving cybersecurity threat, continues to inflict severe consequences on individuals and organizations worldwide. Traditional detection methods, reliant on static signatures and application behavioral patterns, are challenged by the dynamic nature of these threats. This paper introduces three primary contributions to address this challenge. First, we introduce a ransomware emulator. This tool is designed to safely mimic ransomware attacks without causing actual harm or spreading malware, making it a unique solution for studying ransomware behavior. Second, we demonstrate how we use this emulator to create storage I/O traces. These traces are then utilized to train machine-learning models. Our results show that these models are effective in detecting ransomware, highlighting the practical application of our emulator in developing responsible cybersecurity tools. Third, we show how our emulator can be used to mimic the I/O behavior of existing ransomware thereby enabling safe trace collection. Both the emulator and its application represent significant steps forward in ransomware detection in the era of machine-learning-driven cybersecurity.", "categories": ["cs.AI"]}
+{"id": "2403.12196", "date": "2024-03-18", "title": "Leveraging Large Language Models to Detect npm Malicious Packages", "abstract": "Existing malicious code detection techniques demand the integration of multiple tools to detect different malware patterns, often suffering from high misclassification rates. Therefore, malicious code detection techniques could be enhanced by adopting advanced, more automated approaches to achieve high accuracy and a low misclassification rate. The goal of this study is to aid security analysts in detecting malicious packages by empirically studying the effectiveness of Large Language Models (LLMs) in detecting malicious code. We present SocketAI, a malicious code review workflow to detect malicious code. To evaluate the effectiveness of SocketAI, we leverage a benchmark dataset of 5,115 npm packages, of which 2,180 packages have malicious code. We conducted a baseline comparison of GPT-3 and GPT-4 models with the state-of-the-art CodeQL static analysis tool, using 39 custom CodeQL rules developed in prior research to detect malicious Javascript code. We also compare the effectiveness of static analysis as a pre-screener with SocketAI workflow, measuring the number of files that need to be analyzed. and the associated costs. Additionally, we performed a qualitative study to understand the types of malicious activities detected or missed by our workflow. Our baseline comparison demonstrates a 16% and 9% improvement over static analysis in precision and F1 scores, respectively. GPT-4 achieves higher accuracy with 99% precision and 97% F1 scores, while GPT-3 offers a more cost-effective balance at 91% precision and 94% F1 scores. Pre-screening files with a static analyzer reduces the number of files requiring LLM analysis by 77.9% and decreases costs by 60.9% for GPT-3 and 76.1% for GPT-4. Our qualitative analysis identified data theft, execution of arbitrary code, and suspicious domain categories as the top detected malicious packages.", "categories": ["cs.AI"]}
+{"id": "2403.17978", "date": "2024-03-23", "title": "Holographic Global Convolutional Networks for Long-Range Prediction Tasks in Malware Detection", "abstract": "Malware detection is an interesting and valuable domain to work in because it has significant real-world impact and unique machine-learning challenges. We investigate existing long-range techniques and benchmarks and find that they're not very suitable in this problem area. In this paper, we introduce Holographic Global Convolutional Networks (HGConv) that utilize the properties of Holographic Reduced Representations (HRR) to encode and decode features from sequence elements. Unlike other global convolutional methods, our method does not require any intricate kernel computation or crafted kernel design. HGConv kernels are defined as simple parameters learned through backpropagation. The proposed method has achieved new SOTA results on Microsoft Malware Classification Challenge, Drebin, and EMBER malware benchmarks. With log-linear complexity in sequence length, the empirical results demonstrate substantially faster run-time by HGConv compared to other methods achieving far more efficient scaling even with sequence length $\\geq 100,000$.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2403.18223", "date": "2024-03-27", "title": "A Transformer-Based Framework for Payload Malware Detection and Classification", "abstract": "As malicious cyber threats become more sophisticated in breaching computer networks, the need for effective intrusion detection systems (IDSs) becomes crucial. Techniques such as Deep Packet Inspection (DPI) have been introduced to allow IDSs analyze the content of network packets, providing more context for identifying potential threats. IDSs traditionally rely on using anomaly-based and signature-based detection techniques to detect unrecognized and suspicious activity. Deep learning techniques have shown great potential in DPI for IDSs due to their efficiency in learning intricate patterns from the packet content being transmitted through the network. In this paper, we propose a revolutionary DPI algorithm based on transformers adapted for the purpose of detecting malicious traffic with a classifier head. Transformers learn the complex content of sequence data and generalize them well to similar scenarios thanks to their self-attention mechanism. Our proposed method uses the raw payload bytes that represent the packet contents and is deployed as man-in-the-middle. The payload bytes are used to detect malicious packets and classify their types. Experimental results on the UNSW-NB15 and CIC-IOT23 datasets demonstrate that our transformer-based model is effective in distinguishing malicious from benign traffic in the test dataset, attaining an average accuracy of 79\\% using binary classification and 72\\% on the multi-classification experiment, both using solely payload bytes.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2404.02344", "date": "2024-04-02", "title": "Generative AI-Based Effective Malware Detection for Embedded Computing Systems", "abstract": "One of the pivotal security threats for the embedded computing systems is malicious software a.k.a malware. With efficiency and efficacy, Machine Learning (ML) has been widely adopted for malware detection in recent times. Despite being efficient, the existing techniques require a tremendous number of benign and malware samples for training and modeling an efficient malware detector. Furthermore, such constraints limit the detection of emerging malware samples due to the lack of sufficient malware samples required for efficient training. To address such concerns, we introduce a code-aware data generation technique that generates multiple mutated samples of the limitedly seen malware by the devices. Loss minimization ensures that the generated samples closely mimic the limitedly seen malware and mitigate the impractical samples. Such developed malware is further incorporated into the training set to formulate the model that can efficiently detect the emerging malware despite having limited exposure. The experimental results demonstrates that the proposed technique achieves an accuracy of 90% in detecting limitedly seen malware, which is approximately 3x more than the accuracy attained by state-of-the-art techniques.", "categories": ["cs.CV"]}
+{"id": "2404.02372", "date": "2024-04-03", "title": "Obfuscated Malware Detection: Investigating Real-world Scenarios through Memory Analysis", "abstract": "In the era of the internet and smart devices, the detection of malware has become crucial for system security. Malware authors increasingly employ obfuscation techniques to evade advanced security solutions, making it challenging to detect and eliminate threats. Obfuscated malware, adept at hiding itself, poses a significant risk to various platforms, including computers, mobile devices, and IoT devices. Conventional methods like heuristic-based or signature-based systems struggle against this type of malware, as it leaves no discernible traces on the system. In this research, we propose a simple and cost-effective obfuscated malware detection system through memory dump analysis, utilizing diverse machine-learning algorithms. The study focuses on the CIC-MalMem-2022 dataset, designed to simulate real-world scenarios and assess memory-based obfuscated malware detection. We evaluate the effectiveness of machine learning algorithms, such as decision trees, ensemble methods, and neural networks, in detecting obfuscated malware within memory dumps. Our analysis spans multiple malware categories, providing insights into algorithmic strengths and limitations. By offering a comprehensive assessment of machine learning algorithms for obfuscated malware detection through memory analysis, this paper contributes to ongoing efforts to enhance cybersecurity and fortify digital ecosystems against evolving and sophisticated malware threats. The source code is made open-access for reproducibility and future research endeavours. It can be accessed at https://bit.ly/MalMemCode.", "categories": ["cs.CL", "cs.LG"]}
+{"id": "2404.04567", "date": "2024-04-06", "title": "Optimization of Lightweight Malware Detection Models For AIoT Devices", "abstract": "Malware intrusion is problematic for Internet of Things (IoT) and Artificial Intelligence of Things (AIoT) devices as they often reside in an ecosystem of connected devices, such as a smart home. If any devices are infected, the whole ecosystem can be compromised. Although various Machine Learning (ML) models are deployed to detect malware and network intrusion, generally speaking, robust high-accuracy models tend to require resources not found in all IoT devices, compared to less robust models defined by weak learners. In order to combat this issue, Fadhilla proposed a meta-learner ensemble model comprised of less robust prediction results inherent with weak learner ML models to produce a highly robust meta-learning ensemble model. The main problem with the prior research is that it cannot be deployed in low-end AIoT devices due to the limited resources comprising processing power, storage, and memory (the required libraries quickly exhaust low-end AIoT devices' resources.) Hence, this research aims to optimize the proposed super learner meta-learning ensemble model to make it viable for low-end AIoT devices. We show the library and ML model memory requirements associated with each optimization stage and emphasize that optimization of current ML models is necessitated for low-end AIoT devices. Our results demonstrate that we can obtain similar accuracy and False Positive Rate (FPR) metrics from high-end AIoT devices running the derived ML model, with a lower inference duration and smaller memory footprint.", "categories": ["cs.LG"]}
+{"id": "2404.09352", "date": "2024-04-14", "title": "Counteracting Concept Drift by Learning with Future Malware Predictions", "abstract": "The accuracy of deployed malware-detection classifiers degrades over time due to changes in data distributions and increasing discrepancies between training and testing data. This phenomenon is known as the concept drift. While the concept drift can be caused by various reasons in general, new malicious files are created by malware authors with a clear intention of avoiding detection. The existence of the intention opens a possibility for predicting such future samples. Including predicted samples in training data should consequently increase the accuracy of the classifiers on new testing data. We compare two methods for predicting future samples: (1) adversarial training and (2) generative adversarial networks (GANs). The first method explicitly seeks for adversarial examples against the classifier that are then used as a part of training data. Similarly, GANs also generate synthetic training data. We use GANs to learn changes in data distributions within different time periods of training data and then apply these changes to generate samples that could be in testing data. We compare these prediction methods on two different datasets: (1) Ember public dataset and (2) the internal dataset of files incoming to Avast. We show that while adversarial training yields more robust classifiers, this method is not a good predictor of future malware in general. This is in contrast with previously reported positive results in different domains (including natural language processing and spam detection). On the other hand, we show that GANs can be successfully used as predictors of future malware. We specifically examine malware families that exhibit significant changes in their data distributions over time and the experimental results confirm that GAN-based predictions can significantly improve the accuracy of the classifier on new, previously unseen data.", "categories": ["cs.AI"]}
+{"id": "2404.13125", "date": "2024-04-19", "title": "Towards Robust Real-Time Hardware-based Mobile Malware Detection using Multiple Instance Learning Formulation", "abstract": "This study introduces RT-HMD, a Hardware-based Malware Detector (HMD) for mobile devices, that refines malware representation in segmented time-series through a Multiple Instance Learning (MIL) approach. We address the mislabeling issue in real-time HMDs, where benign segments in malware time-series incorrectly inherit malware labels, leading to increased false positives. Utilizing the proposed Malicious Discriminative Score within the MIL framework, RT-HMD effectively identifies localized malware behaviors, thereby improving the predictive accuracy. Empirical analysis, using a hardware telemetry dataset collected from a mobile platform across 723 benign and 1033 malware samples, shows a 5% precision boost while maintaining recall, outperforming baselines affected by mislabeled benign segments.", "categories": ["cs.LG"]}
+{"id": "2404.18541", "date": "2024-04-29", "title": "Machine Learning for Windows Malware Detection and Classification: Methods, Challenges and Ongoing Research", "abstract": "In this chapter, readers will explore how machine learning has been applied to build malware detection systems designed for the Windows operating system. This chapter starts by introducing the main components of a Machine Learning pipeline, highlighting the challenges of collecting and maintaining up-to-date datasets. Following this introduction, various state-of-the-art malware detectors are presented, encompassing both feature-based and deep learning-based detectors. Subsequent sections introduce the primary challenges encountered by machine learning-based malware detectors, including concept drift and adversarial attacks. Lastly, this chapter concludes by providing a brief overview of the ongoing research on adversarial defenses.", "categories": ["cs.AI"]}
+{"id": "2405.00392", "date": "2024-05-01", "title": "Certified Adversarial Robustness of Machine Learning-based Malware Detectors via (De)Randomized Smoothing", "abstract": "Deep learning-based malware detection systems are vulnerable to adversarial EXEmples - carefully-crafted malicious programs that evade detection with minimal perturbation. As such, the community is dedicating effort to develop mechanisms to defend against adversarial EXEmples. However, current randomized smoothing-based defenses are still vulnerable to attacks that inject blocks of adversarial content. In this paper, we introduce a certifiable defense against patch attacks that guarantees, for a given executable and an adversarial patch size, no adversarial EXEmple exist. Our method is inspired by (de)randomized smoothing which provides deterministic robustness certificates. During training, a base classifier is trained using subsets of continguous bytes. At inference time, our defense splits the executable into non-overlapping chunks, classifies each chunk independently, and computes the final prediction through majority voting to minimize the influence of injected content. Furthermore, we introduce a preprocessing step that fixes the size of the sections and headers to a multiple of the chunk size. As a consequence, the injected content is confined to an integer number of chunks without tampering the other chunks containing the real bytes of the input examples, allowing us to extend our certified robustness guarantees to content insertion attacks. We perform an extensive ablation study, by comparing our defense with randomized smoothing-based defenses against a plethora of content manipulation attacks and neural network architectures. Results show that our method exhibits unmatched robustness against strong content-insertion attacks, outperforming randomized smoothing-based defenses in the literature.", "categories": ["cs.AI"]}
+{"id": "2405.00418", "date": "2024-05-01", "title": "Detection of ransomware attacks using federated learning based on the CNN model", "abstract": "Computing is still under a significant threat from ransomware, which necessitates prompt action to prevent it. Ransomware attacks can have a negative impact on how smart grids, particularly digital substations. In addition to examining a ransomware detection method using artificial intelligence (AI), this paper offers a ransomware attack modeling technique that targets the disrupted operation of a digital substation. The first, binary data is transformed into image data and fed into the convolution neural network model using federated learning. The experimental findings demonstrate that the suggested technique detects ransomware with a high accuracy rate.", "categories": ["cs.AI"]}
+{"id": "2405.02548", "date": "2024-05-04", "title": "CNN-LSTM and Transfer Learning Models for Malware Classification based on Opcodes and API Calls", "abstract": "In this paper, we propose a novel model for a malware classification system based on Application Programming Interface (API) calls and opcodes, to improve classification accuracy. This system uses a novel design of combined Convolutional Neural Network and Long Short-Term Memory. We extract opcode sequences and API Calls from Windows malware samples for classification. We transform these features into N-grams (N = 2, 3, and 10)-gram sequences. Our experiments on a dataset of 9,749,57 samples produce high accuracy of 99.91% using the 8-gram sequences. Our method significantly improves the malware classification performance when using a wide range of recent deep learning architectures, leading to state-of-the-art performance. In particular, we experiment with ConvNeXt-T, ConvNeXt-S, RegNetY-4GF, RegNetY-8GF, RegNetY-12GF, EfficientNetV2, Sequencer2D-L, Swin-T, ViT-G/14, ViT-Ti, ViT-S, VIT-B, VIT-L, and MaxViT-B. Among these architectures, Swin-T and Sequencer2D-L architectures achieved high accuracies of 99.82% and 99.70%, respectively, comparable to our CNN-LSTM architecture although not surpassing it.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2405.03009", "date": "2024-05-05", "title": "Explainable Malware Detection with Tailored Logic Explained Networks", "abstract": "Malware detection is a constant challenge in cybersecurity due to the rapid development of new attack techniques. Traditional signature-based approaches struggle to keep pace with the sheer volume of malware samples. Machine learning offers a promising solution, but faces issues of generalization to unseen samples and a lack of explanation for the instances identified as malware. However, human-understandable explanations are especially important in security-critical fields, where understanding model decisions is crucial for trust and legal compliance. While deep learning models excel at malware detection, their black-box nature hinders explainability. Conversely, interpretable models often fall short in performance. To bridge this gap in this application domain, we propose the use of Logic Explained Networks (LENs), which are a recently proposed class of interpretable neural networks providing explanations in the form of First-Order Logic (FOL) rules. This paper extends the application of LENs to the complex domain of malware detection, specifically using the large-scale EMBER dataset. In the experimental results we show that LENs achieve robustness that exceeds traditional interpretable methods and that are rivaling black-box models. Moreover, we introduce a tailored version of LENs that is shown to generate logic explanations with higher fidelity with respect to the model's predictions.", "categories": ["cs.AI"]}
+{"id": "2405.03298", "date": "2024-05-06", "title": "Online Clustering of Known and Emerging Malware Families", "abstract": "Malware attacks have become significantly more frequent and sophisticated in recent years. Therefore, malware detection and classification are critical components of information security. Due to the large amount of malware samples available, it is essential to categorize malware samples according to their malicious characteristics. Clustering algorithms are thus becoming more widely used in computer security to analyze the behavior of malware variants and discover new malware families. Online clustering algorithms help us to understand malware behavior and produce a quicker response to new threats. This paper introduces a novel machine learning-based model for the online clustering of malicious samples into malware families. Streaming data is divided according to the clustering decision rule into samples from known and new emerging malware families. The streaming data is classified using the weighted k-nearest neighbor classifier into known families, and the online k-means algorithm clusters the remaining streaming data and achieves a purity of clusters from 90.20% for four clusters to 93.34% for ten clusters. This work is based on static analysis of portable executable files for the Windows operating system. Experimental results indicate that the proposed online clustering model can create high-purity clusters corresponding to malware families. This allows malware analysts to receive similar malware samples, speeding up their analysis.", "categories": ["cs.LG"]}
+{"id": "2405.03620", "date": "2024-05-06", "title": "Detecting Android Malware: From Neural Embeddings to Hands-On Validation with BERTroid", "abstract": "As cyber threats and malware attacks increasingly alarm both individuals and businesses, the urgency for proactive malware countermeasures intensifies. This has driven a rising interest in automated machine learning solutions. Transformers, a cutting-edge category of attention-based deep learning methods, have demonstrated remarkable success. In this paper, we present BERTroid, an innovative malware detection model built on the BERT architecture. Overall, BERTroid emerged as a promising solution for combating Android malware. Its ability to outperform state-of-the-art solutions demonstrates its potential as a proactive defense mechanism against malicious software attacks. Additionally, we evaluate BERTroid on multiple datasets to assess its performance across diverse scenarios. In the dynamic landscape of cybersecurity, our approach has demonstrated promising resilience against the rapid evolution of malware on Android systems. While the machine learning model captures broad patterns, we emphasize the role of manual validation for deeper comprehension and insight into these behaviors. This human intervention is critical for discerning intricate and context-specific behaviors, thereby validating and reinforcing the model's findings.", "categories": ["cs.AI"]}
+{"id": "2405.04095", "date": "2024-05-07", "title": "Combating Concept Drift with Explanatory Detection and Adaptation for Android Malware Classification", "abstract": "Machine learning-based Android malware classifiers achieve high accuracy in stationary environments but struggle with concept drift. The rapid evolution of malware, especially with new families, can depress classification accuracy to near-random levels. Previous research has largely centered on detecting drift samples, with expert-led label revisions on these samples to guide model retraining. However, these methods often lack a comprehensive understanding of malware concepts and provide limited guidance for effective drift adaptation, leading to unstable detection performance and high human labeling costs. To combat concept drift, we propose DREAM, a novel system that improves drift detection and establishes an explanatory adaptation process. Our core idea is to integrate classifier and expert knowledge within a unified model. To achieve this, we embed malware explanations (or concepts) within the latent space of a contrastive autoencoder, while constraining sample reconstruction based on classifier predictions. This approach enhances classifier retraining in two key ways: 1) capturing the target classifier's characteristics to select more effective samples in drift detection and 2) enabling concept revisions that extend the classifier's semantics to provide stronger guidance for adaptation. Additionally, DREAM eliminates reliance on training data during real-time drift detection and provides a behavior-based drift explainer to support concept revision. Our evaluation shows that DREAM effectively improves the drift detection accuracy and reduces the expert analysis effort in adaptation across different malware datasets and classifiers. Notably, when updating a widely-used Drebin classifier, DREAM achieves the same accuracy with 76.6% fewer newly labeled samples compared to the best existing methods.", "categories": ["cs.AI"]}
+{"id": "2405.04373", "date": "2024-05-07", "title": "Leveraging LSTM and GAN for Modern Malware Detection", "abstract": "The malware booming is a cyberspace equal to the effect of climate change to ecosystems in terms of danger. In the case of significant investments in cybersecurity technologies and staff training, the global community has become locked up in the eternal war with cyber security threats. The multi-form and changing faces of malware are continuously pushing the boundaries of the cybersecurity practitioners employ various approaches like detection and mitigate in coping with this issue. Some old mannerisms like signature-based detection and behavioral analysis are slow to adapt to the speedy evolution of malware types. Consequently, this paper proposes the utilization of the Deep Learning Model, LSTM networks, and GANs to amplify malware detection accuracy and speed. A fast-growing, state-of-the-art technology that leverages raw bytestream-based data and deep learning architectures, the AI technology provides better accuracy and performance than the traditional methods. Integration of LSTM and GAN model is the technique that is used for the synthetic generation of data, leading to the expansion of the training datasets, and as a result, the detection accuracy is improved. The paper uses the VirusShare dataset which has more than one million unique samples of the malware as the training and evaluation set for the presented models. Through thorough data preparation including tokenization, augmentation, as well as model training, the LSTM and GAN models convey the better performance in the tasks compared to straight classifiers. The research outcomes come out with 98% accuracy that shows the efficiency of deep learning plays a decisive role in proactive cybersecurity defense. Aside from that, the paper studies the output of ensemble learning and model fusion methods as a way to reduce biases and lift model complexity.", "categories": ["cs.AI"]}
+{"id": "2405.05906", "date": "2024-05-09", "title": "Deep Multi-Task Learning for Malware Image Classification", "abstract": "Malicious software is a pernicious global problem. A novel multi-task learning framework is proposed in this paper for malware image classification for accurate and fast malware detection. We generate bitmap (BMP) and (PNG) images from malware features, which we feed to a deep learning classifier. Our state-of-the-art multi-task learning approach has been tested on a new dataset, for which we have collected approximately 100,000 benign and malicious PE, APK, Mach-o, and ELF examples. Experiments with seven tasks tested with 4 activation functions, ReLU, LeakyReLU, PReLU, and ELU separately demonstrate that PReLU gives the highest accuracy of more than 99.87% on all tasks. Our model can effectively detect a variety of obfuscation methods like packing, encryption, and instruction overlapping, strengthing the beneficial claims of our model, in addition to achieving the state-of-art methods in terms of accuracy.", "categories": ["cs.CV", "cs.LG"]}
+{"id": "2405.09318", "date": "2024-05-15", "title": "Transfer Learning in Pre-Trained Large Language Models for Malware Detection Based on System Calls", "abstract": "In the current cybersecurity landscape, protecting military devices such as communication and battlefield management systems against sophisticated cyber attacks is crucial. Malware exploits vulnerabilities through stealth methods, often evading traditional detection mechanisms such as software signatures. The application of ML/DL in vulnerability detection has been extensively explored in the literature. However, current ML/DL vulnerability detection methods struggle with understanding the context and intent behind complex attacks. Integrating large language models (LLMs) with system call analysis offers a promising approach to enhance malware detection. This work presents a novel framework leveraging LLMs to classify malware based on system call data. The framework uses transfer learning to adapt pre-trained LLMs for malware detection. By retraining LLMs on a dataset of benign and malicious system calls, the models are refined to detect signs of malware activity. Experiments with a dataset of over 1TB of system calls demonstrate that models with larger context sizes, such as BigBird and Longformer, achieve superior accuracy and F1-Score of approximately 0.86. The results highlight the importance of context size in improving detection rates and underscore the trade-offs between computational complexity and performance. This approach shows significant potential for real-time detection in high-stakes environments, offering a robust solution to evolving cyber threats.", "categories": ["cs.LG"]}
+{"id": "2405.14478", "date": "2024-05-23", "title": "SLIFER: Investigating Performance and Robustness of Malware Detection Pipelines", "abstract": "As a result of decades of research, Windows malware detection is approached through a plethora of techniques. However, there is an ongoing mismatch between academia -- which pursues an optimal performances in terms of detection rate and low false alarms -- and the requirements of real-world scenarios. In particular, academia focuses on combining static and dynamic analysis within a single or ensemble of models, falling into several pitfalls like (i) firing dynamic analysis without considering the computational burden it requires; (ii) discarding impossible-to-analyze samples; and (iii) analyzing robustness against adversarial attacks without considering that malware detectors are complemented with more non-machine-learning components. Thus, in this paper we bridge these gaps, by investigating the properties of malware detectors built with multiple and different types of analysis. To do so, we develop SLIFER, a Windows malware detection pipeline sequentially leveraging both static and dynamic analysis, interrupting computations as soon as one module triggers an alarm, requiring dynamic analysis only when needed. Contrary to the state of the art, we investigate how to deal with samples that impede analyzes, showing how much they impact performances, concluding that it is better to flag them as legitimate to not drastically increase false alarms. Lastly, we perform a robustness evaluation of SLIFER. Counter-intuitively, the injection of new content is either blocked more by signatures than dynamic analysis, due to byte artifacts created by the attack, or it is able to avoid detection from signatures, as they rely on constraints on file size disrupted by attacks. As far as we know, we are the first to investigate the properties of sequential malware detectors, shedding light on their behavior in real production environment.", "categories": ["cs.AI"]}
+{"id": "2405.14519", "date": "2024-05-23", "title": "A New Formulation for Zeroth-Order Optimization of Adversarial EXEmples in Malware Detection", "abstract": "Machine learning malware detectors are vulnerable to adversarial EXEmples, i.e., carefully-crafted Windows programs tailored to evade detection. Unlike other adversarial problems, attacks in this context must be functionality-preserving, a constraint that is challenging to address. As a consequence, heuristic algorithms are typically used, which inject new content, either randomly-picked or harvested from legitimate programs. In this paper, we show how learning malware detectors can be cast within a zeroth-order optimization framework, which allows incorporating functionality-preserving manipulations. This permits the deployment of sound and efficient gradient-free optimization algorithms, which come with theoretical guarantees and allow for minimal hyper-parameters tuning. As a by-product, we propose and study ZEXE, a novel zeroth-order attack against Windows malware detection. Compared to state-of-the-art techniques, ZEXE provides improvement in the evasion rate, reducing to less than one third the size of the injected content.", "categories": ["cs.LG"]}
+{"id": "2406.02654", "date": "2024-06-04", "title": "kNN Classification of Malware Data Dependency Graph Features", "abstract": "Explainability in classification results are dependent upon the features used for classification. Data dependency graph features representing data movement are directly correlated with operational semantics, and subject to fine grained analysis. This study obtains accurate classification from the use of features tied to structure and semantics. By training an accurate model using labeled data, this feature representation of semantics is shown to be correlated with ground truth labels. This was performed using non-parametric learning with a novel feature representation on a large scale dataset, the Kaggle 2015 Malware dataset. The features used enable fine grained analysis, increase in resolution, and explainable inferences. This allows for the body of the term frequency distribution to be further analyzed and to provide an increase in feature resolution over term frequency features. This method obtains high accuracy from analysis of a single instruction, a method that can be repeated for additional instructions to obtain further increases in accuracy. This study evaluates the hypothesis that the semantic representation and analysis of structure are able to make accurate predications and are also correlated to ground truth labels. Additionally, similarity in the metric space can be calculated directly without prior training. Our results provide evidence that data dependency graphs accurately capture both semantic and structural information for increased explainability in classification results.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2406.14020", "date": "2024-06-20", "title": "Leveraging eBPF and AI for Ransomware Nose Out", "abstract": "In this work, we propose a two-phased approach for real-time detection and deterrence of ransomware. To achieve this, we leverage the capabilities of eBPF (Extended Berkeley Packet Filter) and artificial intelligence to develop both proactive and reactive methods. In the first phase, we utilize signature based detection, where we employ custom eBPF programs to trace the execution of new processes and perform hash-based analysis against a known ransomware dataset. In the second, we employ a behavior-based technique that focuses on monitoring the process activities using a custom eBPF program and the creation of ransom notes, a prominent indicator of ransomware activity through the use of Natural Language Processing (NLP). By leveraging low-level tracing capabilities of eBPF and integrating NLP based machine learning algorithms, our solution achieves an impressive 99.76% accuracy in identifying ransomware incidents within a few seconds on the onset of zero-day attacks.", "categories": ["cs.AI"]}

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+{"id": "2407.01529", "date": "2024-07-01", "title": "On the Abuse and Detection of Polyglot Files", "abstract": "A polyglot is a file that is valid in two or more formats. Polyglot files pose a problem for malware detection systems that route files to format-specific detectors/signatures, as well as file upload and sanitization tools. In this work we found that existing file-format and embedded-file detection tools, even those developed specifically for polyglot files, fail to reliably detect polyglot files used in the wild, leaving organizations vulnerable to attack. To address this issue, we studied the use of polyglot files by malicious actors in the wild, finding $30$ polyglot samples and $15$ attack chains that leveraged polyglot files. In this report, we highlight two well-known APTs whose cyber attack chains relied on polyglot files to bypass detection mechanisms. Using knowledge from our survey of polyglot usage in the wild -- the first of its kind -- we created a novel data set based on adversary techniques. We then trained a machine learning detection solution, PolyConv, using this data set. PolyConv achieves a precision-recall area-under-curve score of $0.999$ with an F1 score of $99.20$% for polyglot detection and $99.47$% for file-format identification, significantly outperforming all other tools tested. We developed a content disarmament and reconstruction tool, ImSan, that successfully sanitized $100$% of the tested image-based polyglots, which were the most common type found via the survey. Our work provides concrete tools and suggestions to enable defenders to better defend themselves against polyglot files, as well as directions for future work to create more robust file specifications and methods of disarmament.", "categories": ["cs.LG"]}
+{"id": "2407.03506", "date": "2024-07-03", "title": "AntibotV: A Multilevel Behaviour-based Framework for Botnets Detection in Vehicular Networks", "abstract": "Connected cars offer safety and efficiency for both individuals and fleets of private vehicles and public transportation companies. However, equipping vehicles with information and communication technologies raises privacy and security concerns, which significantly threaten the user's data and life. Using bot malware, a hacker may compromise a vehicle and control it remotely, for instance, he can disable breaks or start the engine remotely. In this paper, besides in-vehicle attacks existing in the literature, we consider new zeroday bot malware attacks specific to the vehicular context, WSMP-Flood, and Geo-WSMP Flood. Then, we propose AntibotV, a multilevel behaviour-based framework for vehicular botnets detection in vehicular networks. The proposed framework combines two main modules for attack detection, the first one monitors the vehicle's activity at the network level, whereas the second one monitors the in-vehicle activity. The two intrusion detection modules have been trained on a historical network and in-vehicle communication using decision tree algorithms. The experimental results showed that the proposed framework outperforms existing solutions, it achieves a detection rate higher than 97% and a false positive rate lower than 0.14%.", "categories": ["cs.AI"]}
+{"id": "2407.07918", "date": "2024-07-07", "title": "Detecting new obfuscated malware variants: A lightweight and interpretable machine learning approach", "abstract": "Machine learning has been successfully applied in developing malware detection systems, with a primary focus on accuracy, and increasing attention to reducing computational overhead and improving model interpretability. However, an important question remains underexplored: How well can machine learning-based models detect entirely new forms of malware not present in the training data? In this study, we present a machine learning-based system for detecting obfuscated malware that is not only highly accurate, lightweight and interpretable, but also capable of successfully adapting to new types of malware attacks. Our system is capable of detecting 15 malware subtypes despite being exclusively trained on one malware subtype, namely the Transponder from the Spyware family. This system was built after training 15 distinct random forest-based models, each on a different malware subtype from the CIC-MalMem-2022 dataset. These models were evaluated against the entire range of malware subtypes, including all unseen malware subtypes. To maintain the system's streamlined nature, training was confined to the top five most important features, which also enhanced interpretability. The Transponder-focused model exhibited high accuracy, exceeding 99.8%, with an average processing speed of 5.7 microseconds per file. We also illustrate how the Shapley additive explanations technique can facilitate the interpretation of the model predictions. Our research contributes to advancing malware detection methodologies, pioneering the feasibility of detecting obfuscated malware by exclusively training a model on a single or a few carefully selected malware subtypes and applying it to detect unseen subtypes.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2407.19153", "date": "2024-07-27", "title": "A Survey of Malware Detection Using Deep Learning", "abstract": "The problem of malicious software (malware) detection and classification is a complex task, and there is no perfect approach. There is still a lot of work to be done. Unlike most other research areas, standard benchmarks are difficult to find for malware detection. This paper aims to investigate recent advances in malware detection on MacOS, Windows, iOS, Android, and Linux using deep learning (DL) by investigating DL in text and image classification, the use of pre-trained and multi-task learning models for malware detection approaches to obtain high accuracy and which the best approach if we have a standard benchmark dataset. We discuss the issues and the challenges in malware detection using DL classifiers by reviewing the effectiveness of these DL classifiers and their inability to explain their decisions and actions to DL developers presenting the need to use Explainable Machine Learning (XAI) or Interpretable Machine Learning (IML) programs. Additionally, we discuss the impact of adversarial attacks on deep learning models, negatively affecting their generalization capabilities and resulting in poor performance on unseen data. We believe there is a need to train and test the effectiveness and efficiency of the current state-of-the-art deep learning models on different malware datasets. We examine eight popular DL approaches on various datasets. This survey will help researchers develop a general understanding of malware recognition using deep learning.", "categories": ["cs.LG"]}
+{"id": "2408.01999", "date": "2024-08-04", "title": "Reinforcement Learning for an Efficient and Effective Malware Investigation during Cyber Incident Response", "abstract": "This research focused on enhancing post-incident malware forensic investigation using reinforcement learning RL. We proposed an advanced MDP post incident malware forensics investigation model and framework to expedite post incident forensics. We then implement our RL Malware Investigation Model based on structured MDP within the proposed framework. To identify malware artefacts, the RL agent acquires and examines forensics evidence files, iteratively improving its capabilities using Q Table and temporal difference learning. The Q learning algorithm significantly improved the agent ability to identify malware. An epsilon greedy exploration strategy and Q learning updates enabled efficient learning and decision making. Our experimental testing revealed that optimal learning rates depend on the MDP environment complexity, with simpler environments benefiting from higher rates for quicker convergence and complex ones requiring lower rates for stability. Our model performance in identifying and classifying malware reduced malware analysis time compared to human experts, demonstrating robustness and adaptability. The study highlighted the significance of hyper parameter tuning and suggested adaptive strategies for complex environments. Our RL based approach produced promising results and is validated as an alternative to traditional methods notably by offering continuous learning and adaptation to new and evolving malware threats which ultimately enhance the post incident forensics investigations.", "categories": ["cs.AI"]}
+{"id": "2408.02310", "date": "2024-08-05", "title": "On the Robustness of Malware Detectors to Adversarial Samples", "abstract": "Adversarial examples add imperceptible alterations to inputs with the objective to induce misclassification in machine learning models. They have been demonstrated to pose significant challenges in domains like image classification, with results showing that an adversarially perturbed image to evade detection against one classifier is most likely transferable to other classifiers. Adversarial examples have also been studied in malware analysis. Unlike images, program binaries cannot be arbitrarily perturbed without rendering them non-functional. Due to the difficulty of crafting adversarial program binaries, there is no consensus on the transferability of adversarially perturbed programs to different detectors. In this work, we explore the robustness of malware detectors against adversarially perturbed malware. We investigate the transferability of adversarial attacks developed against one detector, against other machine learning-based malware detectors, and code similarity techniques, specifically, locality sensitive hashing-based detectors. Our analysis reveals that adversarial program binaries crafted for one detector are generally less effective against others. We also evaluate an ensemble of detectors and show that they can potentially mitigate the impact of adversarial program binaries. Finally, we demonstrate that substantial program changes made to evade detection may result in the transformation technique being identified, implying that the adversary must make minimal changes to the program binary.", "categories": ["cs.LG"]}
+{"id": "2408.02313", "date": "2024-08-05", "title": "A Lean Transformer Model for Dynamic Malware Analysis and Detection", "abstract": "Malware is a fast-growing threat to the modern computing world and existing lines of defense are not efficient enough to address this issue. This is mainly due to the fact that many prevention solutions rely on signature-based detection methods that can easily be circumvented by hackers. Therefore, there is a recurrent need for behavior-based analysis where a suspicious file is ran in a secured environment and its traces are collected to reports for analysis. Previous works have shown some success leveraging Neural Networks and API calls sequences extracted from these execution reports. Recently, Large Language Models and Generative AI have demonstrated impressive capabilities mainly in Natural Language Processing tasks and promising applications in the cybersecurity field for both attackers and defenders. In this paper, we design an Encoder-Only model, based on the Transformers architecture, to detect malicious files, digesting their API call sequences collected by an execution emulation solution. We are also limiting the size of the model architecture and the number of its parameters since it is often considered that Large Language Models may be overkill for specific tasks such as the one we are dealing with hereafter. In addition to achieving decent detection results, this approach has the advantage of reducing our carbon footprint by limiting training and inference times and facilitating technical operations with less hardware requirements. We also carry out some analysis of our results and highlight the limits and possible improvements when using Transformers to analyze malicious files.", "categories": ["cs.LG"]}
+{"id": "2408.02637", "date": "2024-08-05", "title": "Command-line Obfuscation Detection using Small Language Models", "abstract": "To avoid detection, adversaries often use command-line obfuscation. There are numerous techniques of the command-line obfuscation, all designed to alter the command-line syntax without affecting its original functionality. This variability forces most security solutions to create an exhaustive enumeration of signatures for even a single pattern. In contrast to using signatures, we have implemented a scalable NLP-based detection method that leverages a custom-trained, small transformer language model that can be applied to any source of execution logs. The evaluation on top of real-world telemetry demonstrates that our approach yields high-precision detections even on high-volume telemetry from a diverse set of environments spanning from universities and businesses to healthcare or finance. The practical value is demonstrated in a case study of real-world samples detected by our model. We show the model's superiority to signatures on established malware known to employ obfuscation and showcase previously unseen obfuscated samples detected by our model.", "categories": ["cs.LG"]}
+{"id": "2408.08749", "date": "2024-08-16", "title": "ML Study of MaliciousTransactions in Ethereum", "abstract": "Smart contracts are a major tool in Ethereum transactions. Therefore hackers can exploit them by adding code vulnerabilities to their sources and using these vulnerabilities for performing malicious transactions. This paper presents two successful approaches for detecting malicious contracts: one uses opcode and relies on GPT2 and the other uses the Solidity source and a LORA fine-tuned CodeLlama. Finally, we present an XGBOOST model that combines gas properties and Hexa-decimal signatures for detecting malicious transactions. This approach relies on early assumptions that maliciousness is manifested by the uncommon usage of the contracts' functions and the effort to pursue the transaction.", "categories": ["cs.LG"]}
+{"id": "2408.12866", "date": "2024-08-23", "title": "Obfuscated Memory Malware Detection", "abstract": "Providing security for information is highly critical in the current era with devices enabled with smart technology, where assuming a day without the internet is highly impossible. Fast internet at a cheaper price, not only made communication easy for legitimate users but also for cybercriminals to induce attacks in various dimensions to breach privacy and security. Cybercriminals gain illegal access and breach the privacy of users to harm them in multiple ways. Malware is one such tool used by hackers to execute their malicious intent. Development in AI technology is utilized by malware developers to cause social harm. In this work, we intend to show how Artificial Intelligence and Machine learning can be used to detect and mitigate these cyber-attacks induced by malware in specific obfuscated malware. We conducted experiments with memory feature engineering on memory analysis of malware samples. Binary classification can identify whether a given sample is malware or not, but identifying the type of malware will only guide what next step to be taken for that malware, to stop it from proceeding with its further action. Hence, we propose a multi-class classification model to detect the three types of obfuscated malware with an accuracy of 89.07% using the Classic Random Forest algorithm. To the best of our knowledge, there is very little amount of work done in classifying multiple obfuscated malware by a single model. We also compared our model with a few state-of-the-art models and found it comparatively better.", "categories": ["cs.AI"]}
+{"id": "2408.16025", "date": "2024-08-27", "title": "Improving Adversarial Robustness in Android Malware Detection by Reducing the Impact of Spurious Correlations", "abstract": "Machine learning (ML) has demonstrated significant advancements in Android malware detection (AMD); however, the resilience of ML against realistic evasion attacks remains a major obstacle for AMD. One of the primary factors contributing to this challenge is the scarcity of reliable generalizations. Malware classifiers with limited generalizability tend to overfit spurious correlations derived from biased features. Consequently, adversarial examples (AEs), generated by evasion attacks, can modify these features to evade detection. In this study, we propose a domain adaptation technique to improve the generalizability of AMD by aligning the distribution of malware samples and AEs. Specifically, we utilize meaningful feature dependencies, reflecting domain constraints in the feature space, to establish a robust feature space. Training on the proposed robust feature space enables malware classifiers to learn from predefined patterns associated with app functionality rather than from individual features. This approach helps mitigate spurious correlations inherent in the initial feature space. Our experiments conducted on DREBIN, a renowned Android malware detector, demonstrate that our approach surpasses the state-of-the-art defense, Sec-SVM, when facing realistic evasion attacks. In particular, our defense can improve adversarial robustness by up to 55% against realistic evasion attacks compared to Sec-SVM.", "categories": ["cs.LG"]}
+{"id": "2408.16353", "date": "2024-08-29", "title": "DetectBERT: Towards Full App-Level Representation Learning to Detect Android Malware", "abstract": "Recent advancements in ML and DL have significantly improved Android malware detection, yet many methodologies still rely on basic static analysis, bytecode, or function call graphs that often fail to capture complex malicious behaviors. DexBERT, a pre-trained BERT-like model tailored for Android representation learning, enriches class-level representations by analyzing Smali code extracted from APKs. However, its functionality is constrained by its inability to process multiple Smali classes simultaneously. This paper introduces DetectBERT, which integrates correlated Multiple Instance Learning (c-MIL) with DexBERT to handle the high dimensionality and variability of Android malware, enabling effective app-level detection. By treating class-level features as instances within MIL bags, DetectBERT aggregates these into a comprehensive app-level representation. Our evaluation demonstrates that DetectBERT not only surpasses existing state-of-the-art detection methods but also adapts to evolving malware threats. Moreover, the versatility of the DetectBERT framework holds promising potential for broader applications in app-level analysis and other software engineering tasks, offering new avenues for research and development.", "categories": ["cs.AI"]}
+{"id": "2408.16555", "date": "2024-08-29", "title": "Android Malware Detection Based on RGB Images and Multi-feature Fusion", "abstract": "With the widespread adoption of smartphones, Android malware has become a significant challenge in the field of mobile device security. Current Android malware detection methods often rely on feature engineering to construct dynamic or static features, which are then used for learning. However, static feature-based methods struggle to counter code obfuscation, packing, and signing techniques, while dynamic feature-based methods involve time-consuming feature extraction. Image-based methods for Android malware detection offer better resilience against malware variants and polymorphic malware. This paper proposes an end-to-end Android malware detection technique based on RGB images and multi-feature fusion. The approach involves extracting Dalvik Executable (DEX) files, AndroidManifest.xml files, and API calls from APK files, converting them into grayscale images, and enhancing their texture features using Canny edge detection, histogram equalization, and adaptive thresholding techniques. These grayscale images are then combined into an RGB image containing multi-feature fusion information, which is analyzed using mainstream image classification models for Android malware detection. Extensive experiments demonstrate that the proposed method effectively captures Android malware characteristics, achieving an accuracy of up to 97.25%, outperforming existing detection methods that rely solely on DEX files as classification features. Additionally, ablation experiments confirm the effectiveness of using the three key files for feature representation in the proposed approach.", "categories": ["cs.LG"]}
+{"id": "2409.00667", "date": "2024-09-01", "title": "Comprehensive Botnet Detection by Mitigating Adversarial Attacks, Navigating the Subtleties of Perturbation Distances and Fortifying Predictions with Conformal Layers", "abstract": "Botnets are computer networks controlled by malicious actors that present significant cybersecurity challenges. They autonomously infect, propagate, and coordinate to conduct cybercrimes, necessitating robust detection methods. This research addresses the sophisticated adversarial manipulations posed by attackers, aiming to undermine machine learning-based botnet detection systems. We introduce a flow-based detection approach, leveraging machine learning and deep learning algorithms trained on the ISCX and ISOT datasets. The detection algorithms are optimized using the Genetic Algorithm and Particle Swarm Optimization to obtain a baseline detection method. The Carlini & Wagner (C&W) attack and Generative Adversarial Network (GAN) generate deceptive data with subtle perturbations, targeting each feature used for classification while preserving their semantic and syntactic relationships, which ensures that the adversarial samples retain meaningfulness and realism. An in-depth analysis of the required L2 distance from the original sample for the malware sample to misclassify is performed across various iteration checkpoints, showing different levels of misclassification at different L2 distances of the Pertrub sample from the original sample. Our work delves into the vulnerability of various models, examining the transferability of adversarial examples from a Neural Network surrogate model to Tree-based algorithms. Subsequently, models that initially misclassified the perturbed samples are retrained, enhancing their resilience and detection capabilities. In the final phase, a conformal prediction layer is integrated, significantly rejecting incorrect predictions, of 58.20 % in the ISCX dataset and 98.94 % in the ISOT dataset.", "categories": ["cs.AI"]}
+{"id": "2409.13723", "date": "2024-09-09", "title": "Explainable Artificial Intelligence (XAI) for Malware Analysis: A Survey of Techniques, Applications, and Open Challenges", "abstract": "Machine learning (ML) has rapidly advanced in recent years, revolutionizing fields such as finance, medicine, and cybersecurity. In malware detection, ML-based approaches have demonstrated high accuracy; however, their lack of transparency poses a significant challenge. Traditional black-box models often fail to provide interpretable justifications for their predictions, limiting their adoption in security-critical environments where understanding the reasoning behind a detection is essential for threat mitigation and response. Explainable AI (XAI) addresses this gap by enhancing model interpretability while maintaining strong detection capabilities. This survey presents a comprehensive review of state-of-the-art ML techniques for malware analysis, with a specific focus on explainability methods. We examine existing XAI frameworks, their application in malware classification and detection, and the challenges associated with making malware detection models more interpretable. Additionally, we explore recent advancements and highlight open research challenges in the field of explainable malware analysis. By providing a structured overview of XAI-driven malware detection approaches, this survey serves as a valuable resource for researchers and practitioners seeking to bridge the gap between ML performance and explainability in cybersecurity.", "categories": ["cs.AI"]}
+{"id": "2409.06452", "date": "2024-09-10", "title": "Ransomware Detection Using Machine Learning in the Linux Kernel", "abstract": "Linux-based cloud environments have become lucrative targets for ransomware attacks, employing various encryption schemes at unprecedented speeds. Addressing the urgency for real-time ransomware protection, we propose leveraging the extended Berkeley Packet Filter (eBPF) to collect system call information regarding active processes and infer about the data directly at the kernel level. In this study, we implement two Machine Learning (ML) models in eBPF - a decision tree and a multilayer perceptron. Benchmarking latency and accuracy against their user space counterparts, our findings underscore the efficacy of this approach.", "categories": ["cs.LG"]}
+{"id": "2409.07397", "date": "2024-09-11", "title": "R+R: Revisiting Static Feature-Based Android Malware Detection using Machine Learning", "abstract": "Static feature-based Android malware detection using machine learning (ML) remains critical due to its scalability and efficiency. However, existing approaches often overlook security-critical reproducibility concerns, such as dataset duplication, inadequate hyperparameter tuning, and variance from random initialization. This can significantly compromise the practical effectiveness of these systems. In this paper, we systematically investigate these challenges by proposing a more rigorous methodology for model selection and evaluation. Using two widely used datasets, Drebin and APIGraph, we evaluate six ML models of varying complexity under both offline and continuous active learning settings. Our analysis demonstrates that, contrary to popular belief, well-tuned, simpler models, particularly tree-based methods like XGBoost, consistently outperform more complex neural networks, especially when duplicates are removed. To promote transparency and reproducibility, we open-source our codebase, which is extensible for integrating new models and datasets, facilitating reproducible security research.", "categories": ["cs.LG"]}
+{"id": "2409.09143", "date": "2024-09-13", "title": "DomURLs_BERT: Pre-trained BERT-based Model for Malicious Domains and URLs Detection and Classification", "abstract": "Detecting and classifying suspicious or malicious domain names and URLs is fundamental task in cybersecurity. To leverage such indicators of compromise, cybersecurity vendors and practitioners often maintain and update blacklists of known malicious domains and URLs. However, blacklists frequently fail to identify emerging and obfuscated threats. Over the past few decades, there has been significant interest in developing machine learning models that automatically detect malicious domains and URLs, addressing the limitations of blacklists maintenance and updates. In this paper, we introduce DomURLs_BERT, a pre-trained BERT-based encoder adapted for detecting and classifying suspicious/malicious domains and URLs. DomURLs_BERT is pre-trained using the Masked Language Modeling (MLM) objective on a large multilingual corpus of URLs, domain names, and Domain Generation Algorithms (DGA) dataset. In order to assess the performance of DomURLs_BERT, we have conducted experiments on several binary and multi-class classification tasks involving domain names and URLs, covering phishing, malware, DGA, and DNS tunneling. The evaluations results show that the proposed encoder outperforms state-of-the-art character-based deep learning models and cybersecurity-focused BERT models across multiple tasks and datasets. The pre-training dataset, the pre-trained DomURLs_BERT encoder, and the experiments source code are publicly available.", "categories": ["cs.CL"]}
+{"id": "2409.11254", "date": "2024-09-17", "title": "Towards Novel Malicious Packet Recognition: A Few-Shot Learning Approach", "abstract": "As the complexity and connectivity of networks increase, the need for novel malware detection approaches becomes imperative. Traditional security defenses are becoming less effective against the advanced tactics of today's cyberattacks. Deep Packet Inspection (DPI) has emerged as a key technology in strengthening network security, offering detailed analysis of network traffic that goes beyond simple metadata analysis. DPI examines not only the packet headers but also the payload content within, offering a thorough insight into the data traversing the network. This study proposes a novel approach that leverages a large language model (LLM) and few-shot learning to accurately recognizes novel, unseen malware types with few labels samples. Our proposed approach uses a pretrained LLM on known malware types to extract the embeddings from packets. The embeddings are then used alongside few labeled samples of an unseen malware type. This technique is designed to acclimate the model to different malware representations, further enabling it to generate robust embeddings for each trained and unseen classes. Following the extraction of embeddings from the LLM, few-shot learning is utilized to enhance performance with minimal labeled data. Our evaluation, which utilized two renowned datasets, focused on identifying malware types within network traffic and Internet of Things (IoT) environments. Our approach shows promising results with an average accuracy of 86.35% and F1-Score of 86.40% on different malware types across the two datasets.", "categories": ["cs.LG"]}
+{"id": "2409.13213", "date": "2024-09-20", "title": "MalMixer: Few-Shot Malware Classification with Retrieval-Augmented Semi-Supervised Learning", "abstract": "Recent growth and proliferation of malware have tested practitioners ability to promptly classify new samples according to malware families. In contrast to labor-intensive reverse engineering efforts, machine learning approaches have demonstrated increased speed and accuracy. However, most existing deep-learning malware family classifiers must be calibrated using a large number of samples that are painstakingly manually analyzed before training. Furthermore, as novel malware samples arise that are beyond the scope of the training set, additional reverse engineering effort must be employed to update the training set. The sheer volume of new samples found in the wild creates substantial pressure on practitioners ability to reverse engineer enough malware to adequately train modern classifiers. In this paper, we present MalMixer, a malware family classifier using semi-supervised learning that achieves high accuracy with sparse training data. We present a domain-knowledge-aware data augmentation technique for malware feature representations, enhancing few-shot performance of semi-supervised malware family classification. We show that MalMixer achieves state-of-the-art performance in few-shot malware family classification settings. Our research confirms the feasibility and effectiveness of lightweight, domain-knowledge-aware data augmentation methods for malware features and shows the capabilities of similar semi-supervised classifiers in addressing malware classification issues.", "categories": ["cs.LG"]}
+{"id": "2409.14306", "date": "2024-09-22", "title": "LLMs are One-Shot URL Classifiers and Explainers", "abstract": "Malicious URL classification represents a crucial aspect of cyber security. Although existing work comprises numerous machine learning and deep learning-based URL classification models, most suffer from generalisation and domain-adaptation issues arising from the lack of representative training datasets. Furthermore, these models fail to provide explanations for a given URL classification in natural human language. In this work, we investigate and demonstrate the use of Large Language Models (LLMs) to address this issue. Specifically, we propose an LLM-based one-shot learning framework that uses Chain-of-Thought (CoT) reasoning to predict whether a given URL is benign or phishing. We evaluate our framework using three URL datasets and five state-of-the-art LLMs and show that one-shot LLM prompting indeed provides performances close to supervised models, with GPT 4-Turbo being the best model, followed by Claude 3 Opus. We conduct a quantitative analysis of the LLM explanations and show that most of the explanations provided by LLMs align with the post-hoc explanations of the supervised classifiers, and the explanations have high readability, coherency, and informativeness.", "categories": ["cs.AI"]}
+{"id": "2409.14439", "date": "2024-09-22", "title": "A Visualized Malware Detection Framework with CNN and Conditional GAN", "abstract": "Malware visualization analysis incorporating with Machine Learning (ML) has been proven to be a promising solution for improving security defenses on different platforms. In this work, we propose an integrated framework for addressing common problems experienced by ML utilizers in developing malware detection systems. Namely, a pictorial presentation system with extensions is designed to preserve the identities of benign/malign samples by encoding each variable into binary digits and mapping them into black and white pixels. A conditional Generative Adversarial Network based model is adopted to produce synthetic images and mitigate issues of imbalance classes. Detection models architected by Convolutional Neural Networks are for validating performances while training on datasets with and without artifactual samples. Result demonstrates accuracy rates of 98.51% and 97.26% for these two training scenarios.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2409.16639", "date": "2024-09-25", "title": "Examining the Rat in the Tunnel: Interpretable Multi-Label Classification of Tor-based Malware", "abstract": "Despite being the most popular privacy-enhancing network, Tor is increasingly adopted by cybercriminals to obfuscate malicious traffic, hindering the identification of malware-related communications between compromised devices and Command and Control (C&C) servers. This malicious traffic can induce congestion and reduce Tor's performance, while encouraging network administrators to block Tor traffic. Recent research, however, demonstrates the potential for accurately classifying captured Tor traffic as malicious or benign. While existing efforts have addressed malware class identification, their performance remains limited, with micro-average precision and recall values around 70%. Accurately classifying specific malware classes is crucial for effective attack prevention and mitigation. Furthermore, understanding the unique patterns and attack vectors employed by different malware classes helps the development of robust and adaptable defence mechanisms. We utilise a multi-label classification technique based on Message-Passing Neural Networks, demonstrating its superiority over previous approaches such as Binary Relevance, Classifier Chains, and Label Powerset, by achieving micro-average precision (MAP) and recall (MAR) exceeding 90%. Compared to previous work, we significantly improve performance by 19.98%, 10.15%, and 59.21% in MAP, MAR, and Hamming Loss, respectively. Next, we employ Explainable Artificial Intelligence (XAI) techniques to interpret the decision-making process within these models. Finally, we assess the robustness of all techniques by crafting adversarial perturbations capable of manipulating classifier predictions and generating false positives and negatives.", "categories": ["cs.LG"]}
+{"id": "2409.19234", "date": "2024-09-28", "title": "Decoding Android Malware with a Fraction of Features: An Attention-Enhanced MLP-SVM Approach", "abstract": "The escalating sophistication of Android malware poses significant challenges to traditional detection methods, necessitating innovative approaches that can efficiently identify and classify threats with high precision. This paper introduces a novel framework that synergistically integrates an attention-enhanced Multi-Layer Perceptron (MLP) with a Support Vector Machine (SVM) to make Android malware detection and classification more effective. By carefully analyzing a mere 47 features out of over 9,760 available in the comprehensive CCCS-CIC-AndMal-2020 dataset, our MLP-SVM model achieves an impressive accuracy over 99% in identifying malicious applications. The MLP, enhanced with an attention mechanism, focuses on the most discriminative features and further reduces the 47 features to only 14 components using Linear Discriminant Analysis (LDA). Despite this significant reduction in dimensionality, the SVM component, equipped with an RBF kernel, excels in mapping these components to a high-dimensional space, facilitating precise classification of malware into their respective families. Rigorous evaluations, encompassing accuracy, precision, recall, and F1-score metrics, confirm the superiority of our approach compared to existing state-of-the-art techniques. The proposed framework not only significantly reduces the computational complexity by leveraging a compact feature set but also exhibits resilience against the evolving Android malware landscape.", "categories": ["cs.LG"]}
+{"id": "2409.19310", "date": "2024-09-28", "title": "Model X-Ray: Detection of Hidden Malware in AI Model Weights using Few Shot Learning", "abstract": "The potential for exploitation of AI models has increased due to the rapid advancement of Artificial Intelligence (AI) and the widespread use of platforms like Model Zoo for sharing AI models. Attackers can embed malware within AI models through steganographic techniques, taking advantage of the substantial size of these models to conceal malicious data and use it for nefarious purposes, e.g. Remote Code Execution. Ensuring the security of AI models is a burgeoning area of research essential for safeguarding the multitude of organizations and users relying on AI technologies. This study leverages well-studied image few-shot learning techniques by transferring the AI models to the image field using a novel image representation. Applying few-shot learning in this field enables us to create practical models, a feat that previous works lack. Our method addresses critical limitations in state-of-the-art detection techniques that hinder their practicality. This approach reduces the required training dataset size from 40000 models to just 6. Furthermore, our methods consistently detect delicate attacks of up to 25% embedding rate and even up to 6% in some cases, while previous works were only shown to be effective for a 100%-50% embedding rate. We employ a strict evaluation strategy to ensure the trained models are generic concerning various factors. In addition, we show that our trained models successfully detect novel spread-spectrum steganography attacks, demonstrating the models' impressive robustness just by learning one type of attack. We open-source our code to support reproducibility and enhance the research in this new field.", "categories": ["cs.AI"]}
+{"id": "2409.19461", "date": "2024-09-28", "title": "Accelerating Malware Classification: A Vision Transformer Solution", "abstract": "The escalating frequency and scale of recent malware attacks underscore the urgent need for swift and precise malware classification in the ever-evolving cybersecurity landscape. Key challenges include accurately categorizing closely related malware families. To tackle this evolving threat landscape, this paper proposes a novel architecture LeViT-MC which produces state-of-the-art results in malware detection and classification. LeViT-MC leverages a vision transformer-based architecture, an image-based visualization approach, and advanced transfer learning techniques. Experimental results on multi-class malware classification using the MaleVis dataset indicate LeViT-MC's significant advantage over existing models. This study underscores the critical importance of combining image-based and transfer learning techniques, with vision transformers at the forefront of the ongoing battle against evolving cyber threats. We propose a novel architecture LeViT-MC which not only achieves state of the art results on image classification but is also more time efficient.", "categories": ["cs.CV", "cs.LG"]}
+{"id": "2409.19594", "date": "2024-09-29", "title": "MASKDROID: Robust Android Malware Detection with Masked Graph Representations", "abstract": "Android malware attacks have posed a severe threat to mobile users, necessitating a significant demand for the automated detection system. Among the various tools employed in malware detection, graph representations (e.g., function call graphs) have played a pivotal role in characterizing the behaviors of Android apps. However, though achieving impressive performance in malware detection, current state-of-the-art graph-based malware detectors are vulnerable to adversarial examples. These adversarial examples are meticulously crafted by introducing specific perturbations to normal malicious inputs. To defend against adversarial attacks, existing defensive mechanisms are typically supplementary additions to detectors and exhibit significant limitations, often relying on prior knowledge of adversarial examples and failing to defend against unseen types of attacks effectively. In this paper, we propose MASKDROID, a powerful detector with a strong discriminative ability to identify malware and remarkable robustness against adversarial attacks. Specifically, we introduce a masking mechanism into the Graph Neural Network (GNN) based framework, forcing MASKDROID to recover the whole input graph using a small portion (e.g., 20%) of randomly selected nodes.This strategy enables the model to understand the malicious semantics and learn more stable representations, enhancing its robustness against adversarial attacks. While capturing stable malicious semantics in the form of dependencies inside the graph structures, we further employ a contrastive module to encourage MASKDROID to learn more compact representations for both the benign and malicious classes to boost its discriminative power in detecting malware from benign apps and adversarial examples.", "categories": ["cs.AI"]}
+{"id": "2410.09401", "date": "2024-10-12", "title": "A Novel Approach to Malicious Code Detection Using CNN-BiLSTM and Feature Fusion", "abstract": "With the rapid advancement of Internet technology, the threat of malware to computer systems and network security has intensified. Malware affects individual privacy and security and poses risks to critical infrastructures of enterprises and nations. The increasing quantity and complexity of malware, along with its concealment and diversity, challenge traditional detection techniques. Static detection methods struggle against variants and packed malware, while dynamic methods face high costs and risks that limit their application. Consequently, there is an urgent need for novel and efficient malware detection techniques to improve accuracy and robustness. This study first employs the minhash algorithm to convert binary files of malware into grayscale images, followed by the extraction of global and local texture features using GIST and LBP algorithms. Additionally, the study utilizes IDA Pro to decompile and extract opcode sequences, applying N-gram and tf-idf algorithms for feature vectorization. The fusion of these features enables the model to comprehensively capture the behavioral characteristics of malware. In terms of model construction, a CNN-BiLSTM fusion model is designed to simultaneously process image features and opcode sequences, enhancing classification performance. Experimental validation on multiple public datasets demonstrates that the proposed method significantly outperforms traditional detection techniques in terms of accuracy, recall, and F1 score, particularly in detecting variants and obfuscated malware with greater stability. The research presented in this paper offers new insights into the development of malware detection technologies, validating the effectiveness of feature and model fusion, and holds promising application prospects.", "categories": ["cs.AI"]}
+{"id": "2410.13894", "date": "2024-10-14", "title": "Deep Learning Based XIoT Malware Analysis: A Comprehensive Survey, Taxonomy, and Research Challenges", "abstract": "The Internet of Things (IoT) is one of the fastest-growing computing industries. By the end of 2027, more than 29 billion devices are expected to be connected. These smart devices can communicate with each other with and without human intervention. This rapid growth has led to the emergence of new types of malware. However, traditional malware detection methods, such as signature-based and heuristic-based techniques, are becoming increasingly ineffective against these new types of malware. Therefore, it has become indispensable to find practical solutions for detecting IoT malware. Machine Learning (ML) and Deep Learning (DL) approaches have proven effective in dealing with these new IoT malware variants, exhibiting high detection rates. In this paper, we bridge the gap in research between the IoT malware analysis and the wide adoption of deep learning in tackling the problems in this domain. As such, we provide a comprehensive review on deep learning based malware analysis across various categories of the IoT domain (i.e. Extended Internet of Things (XIoT)), including Industrial IoT (IIoT), Internet of Medical Things (IoMT), Internet of Vehicles (IoV), and Internet of Battlefield Things (IoBT).", "categories": ["cs.AI"]}
+{"id": "2410.15028", "date": "2024-10-19", "title": "A Novel Reinforcement Learning Model for Post-Incident Malware Investigations", "abstract": "This Research proposes a Novel Reinforcement Learning (RL) model to optimise malware forensics investigation during cyber incident response. It aims to improve forensic investigation efficiency by reducing false negatives and adapting current practices to evolving malware signatures. The proposed RL framework leverages techniques such as Q-learning and the Markov Decision Process (MDP) to train the system to identify malware patterns in live memory dumps, thereby automating forensic tasks. The RL model is based on a detailed malware workflow diagram that guides the analysis of malware artefacts using static and behavioural techniques as well as machine learning algorithms. Furthermore, it seeks to address challenges in the UK justice system by ensuring the accuracy of forensic evidence. We conduct testing and evaluation in controlled environments, using datasets created with Windows operating systems to simulate malware infections. The experimental results demonstrate that RL improves malware detection rates compared to conventional methods, with the RL model's performance varying depending on the complexity and learning rate of the environment. The study concludes that while RL offers promising potential for automating malware forensics, its efficacy across diverse malware types requires ongoing refinement of reward systems and feature extraction methods.", "categories": ["cs.AI"]}
+{"id": "2410.23894", "date": "2024-10-31", "title": "Metamorphic Malware Evolution: The Potential and Peril of Large Language Models", "abstract": "Code metamorphism refers to a computer programming exercise wherein the program modifies its own code (partial or entire) consistently and automatically while retaining its core functionality. This technique is often used for online performance optimization and automated crash recovery in certain mission-critical applications. However, the technique has been misappropriated by malware creators to bypass signature-based detection measures instituted by anti-malware engines. However, current code mutation engines used by threat actors offer only a limited degree of mutation, which is frequently detectable via static code analysis. The advent of large language models (LLMs), such as ChatGPT 4.0 and Google Bard may lead to a significant evolution in this landscape. These models have demonstrated a level of algorithm comprehension and code synthesis capability that closely resembles human abilities. This advancement has sparked concerns among experts that such models could be exploited by threat actors to generate sophisticated metamorphic malware. This paper explores the potential of several prominent LLMs for software code mutation that may be used to reconstruct (with mutation) existing malware code bases or create new forms of embedded mutation engines for next-gen metamorphic malwares. In this work, we introduce a framework for creating self-testing program mutation engines based on LLM/Transformer-based models. The proposed framework serves as an essential tool in testing next-gen metamorphic malware detection engines.", "categories": ["cs.LG"]}
+{"id": "2410.24017", "date": "2024-10-31", "title": "Assessing the Impact of Packing on Machine Learning-Based Malware Detection and Classification Systems", "abstract": "The proliferation of malware, particularly through the use of packing, presents a significant challenge to static analysis and signature-based malware detection techniques. The application of packing to the original executable code renders extracting meaningful features and signatures challenging. To deal with the increasing amount of malware in the wild, researchers and anti-malware companies started harnessing machine learning capabilities with very promising results. However, little is known about the effects of packing on static machine learning-based malware detection and classification systems. This work addresses this gap by investigating the impact of packing on the performance of static machine learning-based models used for malware detection and classification, with a particular focus on those using visualisation techniques. To this end, we present a comprehensive analysis of various packing techniques and their effects on the performance of machine learning-based detectors and classifiers. Our findings highlight the limitations of current static detection and classification systems and underscore the need to be proactive to effectively counteract the evolving tactics of malware authors.", "categories": ["cs.AI"]}
+{"id": "2411.07519", "date": "2024-11-12", "title": "TIPS: Threat Actor Informed Prioritization of Applications using SecEncoder", "abstract": "This paper introduces TIPS: Threat Actor Informed Prioritization using SecEncoder, a specialized language model for security. TIPS combines the strengths of both encoder and decoder language models to detect and prioritize compromised applications. By integrating threat actor intelligence, TIPS enhances the accuracy and relevance of its detections. Extensive experiments with a real-world benchmark dataset of applications demonstrate TIPS's high efficacy, achieving an F-1 score of 0.90 in identifying malicious applications. Additionally, in real-world scenarios, TIPS significantly reduces the backlog of investigations for security analysts by 87%, thereby streamlining the threat response process and improving overall security posture.", "categories": ["cs.AI"]}
+{"id": "2411.08182", "date": "2024-11-12", "title": "SCORE: Syntactic Code Representations for Static Script Malware Detection", "abstract": "As businesses increasingly adopt cloud technologies, they also need to be aware of new security challenges, such as server-side script attacks, to ensure the integrity of their systems and data. These scripts can steal data, compromise credentials, and disrupt operations. Unlike executables with standardized formats (e.g., ELF, PE), scripts are plaintext files with diverse syntax, making them harder to detect using traditional methods. As a result, more sophisticated approaches are needed to protect cloud infrastructures from these evolving threats. In this paper, we propose novel feature extraction and deep learning (DL)-based approaches for static script malware detection, targeting server-side threats. We extract features from plain-text code using two techniques: syntactic code highlighting (SCH) and abstract syntax tree (AST) construction. SCH leverages complex regexes to parse syntactic elements of code, such as keywords, variable names, etc. ASTs generate a hierarchical representation of a program's syntactic structure. We then propose a sequential and a graph-based model that exploits these feature representations to detect script malware. We evaluate our approach on more than 400K server-side scripts in Bash, Python and Perl. We use a balanced dataset of 90K scripts for training, validation, and testing, with the remaining from 400K reserved for further analysis. Experiments show that our method achieves a true positive rate (TPR) up to 81% higher than leading signature-based antivirus solutions, while maintaining a low false positive rate (FPR) of 0.17%. Moreover, our approach outperforms various neural network-based detectors, demonstrating its effectiveness in learning code maliciousness for accurate detection of script malware.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2411.16817", "date": "2024-11-25", "title": "XAI and Android Malware Models", "abstract": "Android malware detection based on machine learning (ML) and deep learning (DL) models is widely used for mobile device security. Such models offer benefits in terms of detection accuracy and efficiency, but it is often difficult to understand how such learning models make decisions. As a result, these popular malware detection strategies are generally treated as black boxes, which can result in a lack of trust in the decisions made, as well as making adversarial attacks more difficult to detect. The field of eXplainable Artificial Intelligence (XAI) attempts to shed light on such black box models. In this paper, we apply XAI techniques to ML and DL models that have been trained on a challenging Android malware classification problem. Specifically, the classic ML models considered are Support Vector Machines (SVM), Random Forest, and $k$-Nearest Neighbors ($k$-NN), while the DL models we consider are Multi-Layer Perceptrons (MLP) and Convolutional Neural Networks (CNN). The state-of-the-art XAI techniques that we apply to these trained models are Local Interpretable Model-agnostic Explanations (LIME), Shapley Additive exPlanations (SHAP), PDP plots, ELI5, and Class Activation Mapping (CAM). We obtain global and local explanation results, and we discuss the utility of XAI techniques in this problem domain. We also provide a literature review of XAI work related to Android malware.", "categories": ["cs.LG"]}
+{"id": "2411.18516", "date": "2024-11-27", "title": "Living off the Analyst: Harvesting Features from Yara Rules for Malware Detection", "abstract": "A strategy used by malicious actors is to \"live off the land,\" where benign systems and tools already available on a victim's systems are used and repurposed for the malicious actor's intent. In this work, we ask if there is a way for anti-virus developers to similarly re-purpose existing work to improve their malware detection capability. We show that this is plausible via YARA rules, which use human-written signatures to detect specific malware families, functionalities, or other markers of interest. By extracting sub-signatures from publicly available YARA rules, we assembled a set of features that can more effectively discriminate malicious samples from benign ones. Our experiments demonstrate that these features add value beyond traditional features on the EMBER 2018 dataset. Manual analysis of the added sub-signatures shows a power-law behavior in a combination of features that are specific and unique, as well as features that occur often. A prior expectation may be that the features would be limited in being overly specific to unique malware families. This behavior is observed, and is apparently useful in practice. In addition, we also find sub-signatures that are dual-purpose (e.g., detecting virtual machine environments) or broadly generic (e.g., DLL imports).", "categories": ["cs.LG"]}
+{"id": "2412.03441", "date": "2024-12-04", "title": "PBP: Post-training Backdoor Purification for Malware Classifiers", "abstract": "In recent years, the rise of machine learning (ML) in cybersecurity has brought new challenges, including the increasing threat of backdoor poisoning attacks on ML malware classifiers. For instance, adversaries could inject malicious samples into public malware repositories, contaminating the training data and potentially misclassifying malware by the ML model. Current countermeasures predominantly focus on detecting poisoned samples by leveraging disagreements within the outputs of a diverse set of ensemble models on training data points. However, these methods are not suitable for scenarios where Machine Learning-as-a-Service (MLaaS) is used or when users aim to remove backdoors from a model after it has been trained. Addressing this scenario, we introduce PBP, a post-training defense for malware classifiers that mitigates various types of backdoor embeddings without assuming any specific backdoor embedding mechanism. Our method exploits the influence of backdoor attacks on the activation distribution of neural networks, independent of the trigger-embedding method. In the presence of a backdoor attack, the activation distribution of each layer is distorted into a mixture of distributions. By regulating the statistics of the batch normalization layers, we can guide a backdoored model to perform similarly to a clean one. Our method demonstrates substantial advantages over several state-of-the-art methods, as evidenced by experiments on two datasets, two types of backdoor methods, and various attack configurations. Notably, our approach requires only a small portion of the training data -- only 1\\% -- to purify the backdoor and reduce the attack success rate from 100\\% to almost 0\\%, a 100-fold improvement over the baseline methods. Our code is available at https://github.com/judydnguyen/pbp-backdoor-purification-official.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2412.03634", "date": "2024-12-04", "title": "Explainable Malware Detection through Integrated Graph Reduction and Learning Techniques", "abstract": "Control Flow Graphs and Function Call Graphs have become pivotal in providing a detailed understanding of program execution and effectively characterizing the behavior of malware. These graph-based representations, when combined with Graph Neural Networks (GNN), have shown promise in developing high-performance malware detectors. However, challenges remain due to the large size of these graphs and the inherent opacity in the decision-making process of GNNs. This paper addresses these issues by developing several graph reduction techniques to reduce graph size and applying the state-of-the-art GNNExplainer to enhance the interpretability of GNN outputs. The analysis demonstrates that integrating our proposed graph reduction technique along with GNNExplainer in the malware detection framework significantly reduces graph size while preserving high performance, providing an effective balance between efficiency and transparency in malware detection.", "categories": ["cs.LG"]}
+{"id": "2412.03894", "date": "2024-12-05", "title": "Machine Learning-based Android Intrusion Detection System", "abstract": "The android operating system is being installed in most of the smart devices. The introduction of intrusions in such operating systems is rising at a tremendous rate. With the introduction of such malicious data streams, the smart devices are being subjected to various attacks like Phishing, Spyware, SMS Fraud, Bots and Banking-Trojans and many such. The application of machine learning classification algorithms for the security of android APK files is used in this paper. Each apk data stream was marked to be either malicious or non malicious on the basis of different parameters. The machine learning classification techniques are then used to classify whether the newly installed applications' signature falls within the malicious or non-malicious domain. If it falls within the malicious category, appropriate action can be taken, and the Android operating system can be shielded against illegal activities.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2412.08514", "date": "2024-12-11", "title": "Image-Based Malware Classification Using QR and Aztec Codes", "abstract": "In recent years, the use of image-based techniques for malware detection has gained prominence, with numerous studies demonstrating the efficacy of deep learning approaches such as Convolutional Neural Networks (CNN) in classifying images derived from executable files. In this paper, we consider an innovative method that relies on an image conversion process that consists of transforming features extracted from executable files into QR and Aztec codes. These codes capture structural patterns in a format that may enhance the learning capabilities of CNNs. We design and implement CNN architectures tailored to the unique properties of these codes and apply them to a comprehensive analysis involving two extensive malware datasets, both of which include a significant corpus of benign samples. Our results yield a split decision, with CNNs trained on QR and Aztec codes outperforming the state of the art on one of the datasets, but underperforming more typical techniques on the other dataset. These results indicate that the use of QR and Aztec codes as a form of feature engineering holds considerable promise in the malware domain, and that additional research is needed to better understand the relative strengths and weaknesses of such an approach.", "categories": ["cs.LG"]}
+{"id": "2412.18218", "date": "2024-12-24", "title": "On the Effectiveness of Adversarial Training on Malware Classifiers", "abstract": "Adversarial Training (AT) is a key defense against Machine Learning evasion attacks, but its effectiveness for real-world malware detection remains poorly understood. This uncertainty stems from a critical disconnect in prior research: studies often overlook the inherent nature of malware and are fragmented, examining diverse variables like realism or confidence of adversarial examples in isolation, or relying on weak evaluations that yield non-generalizable insights. To address this, we introduce Rubik, a framework for the systematic, multi-dimensional evaluation of AT in the malware domain. This framework defines diverse key factors across essential dimensions, including data, feature representations, classifiers, and robust optimization settings, for a comprehensive exploration of the interplay of influential AT's variables through reliable evaluation practices, such as realistic evasion attacks. We instantiate Rubik on Android malware, empirically analyzing how this interplay shapes robustness. Our findings challenge prior beliefs--showing, for instance, that realizable adversarial examples offer only conditional robustness benefits--and reveal new insights, such as the critical role of model architecture and feature-space structure in determining AT's success. From this analysis, we distill four key insights, expose four common evaluation misconceptions, and offer practical recommendations to guide the development of truly robust malware classifiers.", "categories": ["cs.LG"]}
+{"id": "2412.18932", "date": "2024-12-25", "title": "Malware Classification using a Hybrid Hidden Markov Model-Convolutional Neural Network", "abstract": "The proliferation of malware variants poses a significant challenges to traditional malware detection approaches, such as signature-based methods, necessitating the development of advanced machine learning techniques. In this research, we present a novel approach based on a hybrid architecture combining features extracted using a Hidden Markov Model (HMM), with a Convolutional Neural Network (CNN) then used for malware classification. Inspired by the strong results in previous work using an HMM-Random Forest model, we propose integrating HMMs, which serve to capture sequential patterns in opcode sequences, with CNNs, which are adept at extracting hierarchical features. We demonstrate the effectiveness of our approach on the popular Malicia dataset, and we obtain superior performance, as compared to other machine learning methods -- our results surpass the aforementioned HMM-Random Forest model. Our findings underscore the potential of hybrid HMM-CNN architectures in bolstering malware classification capabilities, offering several promising avenues for further research in the field of cybersecurity.", "categories": ["cs.LG"]}
+{"id": "2412.21084", "date": "2024-12-30", "title": "On the Generalizability of Machine Learning-based Ransomware Detection in Block Storage", "abstract": "Ransomware represents a pervasive threat, traditionally countered at the operating system, file-system, or network levels. However, these approaches often introduce significant overhead and remain susceptible to circumvention by attackers. Recent research activity started looking into the detection of ransomware by observing block IO operations. However, this approach exhibits significant detection challenges. Recognizing these limitations, our research pivots towards enabling robust ransomware detection in storage systems keeping in mind their limited computational resources available. To perform our studies, we propose a kernel-based framework capable of efficiently extracting and analyzing IO operations to identify ransomware activity. The framework can be adopted to storage systems using computational storage devices to improve security and fully hide detection overheads. Our method employs a refined set of computationally light features optimized for ML models to accurately discern malicious from benign activities. Using this lightweight approach, we study a wide range of generalizability aspects and analyze the performance of these models across a large space of setups and configurations covering a wide range of realistic real-world scenarios. We reveal various trade-offs and provide strong arguments for the generalizability of storage-based detection of ransomware and show that our approach outperforms currently available ML-based ransomware detection in storage. Empirical validation reveals that our decision tree-based models achieve remarkable effectiveness, evidenced by higher median F1 scores of up to 12.8%, lower false negative rates of up to 10.9% and particularly decreased false positive rates of up to 17.1% compared to existing storage-based detection approaches.", "categories": ["cs.LG"]}
+{"id": "2501.00356", "date": "2024-12-31", "title": "A New Dataset and Methodology for Malicious URL Classification", "abstract": "Malicious URL (Uniform Resource Locator) classification is a pivotal aspect of Cybersecurity, offering defense against web-based threats. Despite deep learning's promise in this area, its advancement is hindered by two main challenges: the scarcity of comprehensive, open-source datasets and the limitations of existing models, which either lack real-time capabilities or exhibit suboptimal performance. In order to address these gaps, we introduce a novel, multi-class dataset for malicious URL classification, distinguishing between benign, phishing and malicious URLs, named DeepURLBench. The data has been rigorously cleansed and structured, providing a superior alternative to existing datasets. Notably, the multi-class approach enhances the performance of deep learning models, as compared to a standard binary classification approach. Additionally, we propose improvements to string-based URL classifiers, applying these enhancements to URLNet. Key among these is the integration of DNS-derived features, which enrich the model's capabilities and lead to notable performance gains while preserving real-time runtime efficiency-achieving an effective balance for cybersecurity applications.", "categories": ["cs.LG"]}

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+{"id": "2501.01110", "date": "2025-01-02", "title": "MalCL: Leveraging GAN-Based Generative Replay to Combat Catastrophic Forgetting in Malware Classification", "abstract": "Continual Learning (CL) for malware classification tackles the rapidly evolving nature of malware threats and the frequent emergence of new types. Generative Replay (GR)-based CL systems utilize a generative model to produce synthetic versions of past data, which are then combined with new data to retrain the primary model. Traditional machine learning techniques in this domain often struggle with catastrophic forgetting, where a model's performance on old data degrades over time. In this paper, we introduce a GR-based CL system that employs Generative Adversarial Networks (GANs) with feature matching loss to generate high-quality malware samples. Additionally, we implement innovative selection schemes for replay samples based on the model's hidden representations. Our comprehensive evaluation across Windows and Android malware datasets in a class-incremental learning scenario -- where new classes are introduced continuously over multiple tasks -- demonstrates substantial performance improvements over previous methods. For example, our system achieves an average accuracy of 55% on Windows malware samples, significantly outperforming other GR-based models by 28%. This study provides practical insights for advancing GR-based malware classification systems. The implementation is available at \\url {https://github.com/MalwareReplayGAN/MalCL}\\footnote{The code will be made public upon the presentation of the paper}.", "categories": ["cs.AI"]}
+{"id": "2501.02493", "date": "2025-01-05", "title": "Predicting Vulnerability to Malware Using Machine Learning Models: A Study on Microsoft Windows Machines", "abstract": "In an era of escalating cyber threats, malware poses significant risks to individuals and organizations, potentially leading to data breaches, system failures, and substantial financial losses. This study addresses the urgent need for effective malware detection strategies by leveraging Machine Learning (ML) techniques on extensive datasets collected from Microsoft Windows Defender. Our research aims to develop an advanced ML model that accurately predicts malware vulnerabilities based on the specific conditions of individual machines. Moving beyond traditional signature-based detection methods, we incorporate historical data and innovative feature engineering to enhance detection capabilities. This study makes several contributions: first, it advances existing malware detection techniques by employing sophisticated ML algorithms; second, it utilizes a large-scale, real-world dataset to ensure the applicability of findings; third, it highlights the importance of feature analysis in identifying key indicators of malware infections; and fourth, it proposes models that can be adapted for enterprise environments, offering a proactive approach to safeguarding extensive networks against emerging threats. We aim to improve cybersecurity resilience, providing critical insights for practitioners in the field and addressing the evolving challenges posed by malware in a digital landscape. Finally, discussions on results, insights, and conclusions are presented.", "categories": ["cs.LG"]}
+{"id": "2501.04848", "date": "2025-01-08", "title": "Exploring Large Language Models for Semantic Analysis and Categorization of Android Malware", "abstract": "Malware analysis is a complex process of examining and evaluating malicious software's functionality, origin, and potential impact. This arduous process typically involves dissecting the software to understand its components, infection vector, propagation mechanism, and payload. Over the years, deep reverse engineering of malware has become increasingly tedious, mainly due to modern malicious codebases' fast evolution and sophistication. Essentially, analysts are tasked with identifying the elusive needle in the haystack within the complexities of zero-day malware, all while under tight time constraints. Thus, in this paper, we explore leveraging Large Language Models (LLMs) for semantic malware analysis to expedite the analysis of known and novel samples. Built on GPT-4o-mini model, \\msp is designed to augment malware analysis for Android through a hierarchical-tiered summarization chain and strategic prompt engineering. Additionally, \\msp performs malware categorization, distinguishing potential malware from benign applications, thereby saving time during the malware reverse engineering process. Despite not being fine-tuned for Android malware analysis, we demonstrate that through optimized and advanced prompt engineering \\msp can achieve up to 77% classification accuracy while providing highly robust summaries at functional, class, and package levels. In addition, leveraging the backward tracing of the summaries from package to function levels allowed us to pinpoint the precise code snippets responsible for malicious behavior.", "categories": ["cs.AI"]}
+{"id": "2501.05387", "date": "2025-01-09", "title": "Integrating Explainable AI for Effective Malware Detection in Encrypted Network Traffic", "abstract": "Encrypted network communication ensures confidentiality, integrity, and privacy between endpoints. However, attackers are increasingly exploiting encryption to conceal malicious behavior. Detecting unknown encrypted malicious traffic without decrypting the payloads remains a significant challenge. In this study, we investigate the integration of explainable artificial intelligence (XAI) techniques to detect malicious network traffic. We employ ensemble learning models to identify malicious activity using multi-view features extracted from various aspects of encrypted communication. To effectively represent malicious communication, we compiled a robust dataset with 1,127 unique connections, more than any other available open-source dataset, and spanning 54 malware families. Our models were benchmarked against the CTU-13 dataset, achieving performance of over 99% accuracy, precision, and F1-score. Additionally, the eXtreme Gradient Boosting (XGB) model demonstrated 99.32% accuracy, 99.53% precision, and 99.43% F1-score on our custom dataset. By leveraging Shapley Additive Explanations (SHAP), we identified that the maximum packet size, mean inter-arrival time of packets, and transport layer security version used are the most critical features for the global model explanation. Furthermore, key features were identified as important for local explanations across both datasets for individual traffic samples. These insights provide a deeper understanding of the model decision-making process, enhancing the transparency and reliability of detecting malicious encrypted traffic.", "categories": ["cs.LG"]}
+{"id": "2501.10956", "date": "2025-01-19", "title": "Multimodal Techniques for Malware Classification", "abstract": "The threat of malware is a serious concern for computer networks and systems, highlighting the need for accurate classification techniques. In this research, we experiment with multimodal machine learning approaches for malware classification, based on the structured nature of the Windows Portable Executable (PE) file format. Specifically, we train Support Vector Machine (SVM), Long Short-Term Memory (LSTM), and Convolutional Neural Network (CNN) models on features extracted from PE headers, we train these same models on features extracted from the other sections of PE files, and train each model on features extracted from the entire PE file. We then train SVM models on each of the nine header-sections combinations of these baseline models, using the output layer probabilities of the component models as feature vectors. We compare the baseline cases to these multimodal combinations. In our experiments, we find that the best of the multimodal models outperforms the best of the baseline cases, indicating that it can be advantageous to train separate models on distinct parts of Windows PE files.", "categories": ["cs.LG"]}
+{"id": "2501.12811", "date": "2025-01-22", "title": "Unveiling Zero-Space Detection: A Novel Framework for Autonomous Ransomware Identification in High-Velocity Environments", "abstract": "Modern cybersecurity landscapes increasingly demand sophisticated detection frameworks capable of identifying evolving threats with precision and adaptability. The proposed Zero-Space Detection framework introduces a novel approach that dynamically identifies latent behavioral patterns through unsupervised clustering and advanced deep learning techniques. Designed to address the limitations of signature-based and heuristic methods, it operates effectively in high-velocity environments by integrating multi-phase filtering and ensemble learning for refined decision-making. Experimental evaluation reveals high detection rates across diverse ransomware families, including LockBit, Conti, REvil, and BlackMatter, while maintaining low false positive rates and scalable performance. Computational overhead remains minimal, with average processing times ensuring compatibility with real-time systems even under peak operational loads. The framework demonstrates resilience against adversarial strategies such as obfuscation and encryption speed variability, which frequently challenge conventional detection systems. Analysis across multiple data sources highlights its versatility in handling diverse file types and operational contexts. Comprehensive metrics, including detection probability, latency, and resource efficiency, validate its efficacy under real-world conditions. Through its modular architecture, the framework achieves seamless integration with existing cybersecurity infrastructures without significant reconfiguration. The results demonstrate its robustness and scalability, offering a transformative paradigm for ransomware identification in dynamic and resource-constrained environments.", "categories": ["cs.AI"]}
+{"id": "2501.13782", "date": "2025-01-23", "title": "Defending against Adversarial Malware Attacks on ML-based Android Malware Detection Systems", "abstract": "Android malware presents a persistent threat to users' privacy and data integrity. To combat this, researchers have proposed machine learning-based (ML-based) Android malware detection (AMD) systems. However, adversarial Android malware attacks compromise the detection integrity of the ML-based AMD systems, raising significant concerns. Existing defenses against adversarial Android malware provide protections against feature space attacks which generate adversarial feature vectors only, leaving protection against realistic threats from problem space attacks which generate real adversarial malware an open problem. In this paper, we address this gap by proposing ADD, a practical adversarial Android malware defense framework designed as a plug-in to enhance the adversarial robustness of the ML-based AMD systems against problem space attacks. Our extensive evaluation across various ML-based AMD systems demonstrates that ADD is effective against state-of-the-art problem space adversarial Android malware attacks. Additionally, ADD shows the defense effectiveness in enhancing the adversarial robustness of real-world antivirus solutions.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2501.15084", "date": "2025-01-25", "title": "Hierarchical Pattern Decryption Methodology for Ransomware Detection Using Probabilistic Cryptographic Footprints", "abstract": "The increasing sophistication of encryption-based ransomware has demanded innovative approaches to detection and mitigation, prompting the development of a hierarchical framework grounded in probabilistic cryptographic analysis. By focusing on the statistical characteristics of encryption patterns, the proposed methodology introduces a layered approach that combines advanced clustering algorithms with machine learning to isolate ransomware-induced anomalies. Through comprehensive testing across diverse ransomware families, the framework demonstrated exceptional accuracy, effectively distinguishing malicious encryption operations from benign activities while maintaining low false positive rates. The system's design integrates dynamic feedback mechanisms, enabling adaptability to varying cryptographic complexities and operational environments. Detailed entropy-based evaluations revealed its sensitivity to subtle deviations in encryption workflows, offering a robust alternative to traditional detection methods reliant on static signatures or heuristics. Computational benchmarks confirmed its scalability and efficiency, achieving consistent performance even under high data loads and complex cryptographic scenarios. The inclusion of real-time clustering and anomaly evaluation ensures rapid response capabilities, addressing critical latency challenges in ransomware detection. Performance comparisons with established methods highlighted its improvements in detection efficacy, particularly against advanced ransomware employing extended key lengths and unique cryptographic protocols.", "categories": ["cs.AI"]}
+{"id": "2501.15836", "date": "2025-01-27", "title": "Intelligent Code Embedding Framework for High-Precision Ransomware Detection via Multimodal Execution Path Analysis", "abstract": "Modern threat landscapes continue to evolve with increasing sophistication, challenging traditional detection methodologies and necessitating innovative solutions capable of addressing complex adversarial tactics. A novel framework was developed to identify ransomware activity through multimodal execution path analysis, integrating high-dimensional embeddings and dynamic heuristic derivation mechanisms to capture behavioral patterns across diverse attack variants. The approach demonstrated high adaptability, effectively mitigating obfuscation strategies and polymorphic characteristics often employed by ransomware families to evade detection. Comprehensive experimental evaluations revealed significant advancements in precision, recall, and accuracy metrics compared to baseline techniques, particularly under conditions of variable encryption speeds and obfuscated execution flows. The framework achieved scalable and computationally efficient performance, ensuring robust applicability across a range of system configurations, from resource-constrained environments to high-performance infrastructures. Notable findings included reduced false positive rates and enhanced detection latency, even for ransomware families employing sophisticated encryption mechanisms. The modular design allowed seamless integration of additional modalities, enabling extensibility and future-proofing against emerging threat vectors. Quantitative analyses further highlighted the system's energy efficiency, emphasizing its practicality for deployment in environments with stringent operational constraints. The results underline the importance of integrating advanced computational techniques and dynamic adaptability to safeguard digital ecosystems from increasingly complex threats.", "categories": ["cs.AI"]}
+{"id": "2501.17429", "date": "2025-01-29", "title": "Algorithmic Segmentation and Behavioral Profiling for Ransomware Detection Using Temporal-Correlation Graphs", "abstract": "The rapid evolution of cyber threats has outpaced traditional detection methodologies, necessitating innovative approaches capable of addressing the adaptive and complex behaviors of modern adversaries. A novel framework was introduced, leveraging Temporal-Correlation Graphs to model the intricate relationships and temporal patterns inherent in malicious operations. The approach dynamically captured behavioral anomalies, offering a robust mechanism for distinguishing between benign and malicious activities in real-time scenarios. Extensive experiments demonstrated the framework's effectiveness across diverse ransomware families, with consistently high precision, recall, and overall detection accuracy. Comparative evaluations highlighted its better performance over traditional signature-based and heuristic methods, particularly in handling polymorphic and previously unseen ransomware variants. The architecture was designed with scalability and modularity in mind, ensuring compatibility with enterprise-scale environments while maintaining resource efficiency. Analysis of encryption speeds, anomaly patterns, and temporal correlations provided deeper insights into the operational strategies of ransomware, validating the framework's adaptability to evolving threats. The research contributes to advancing cybersecurity technologies by integrating dynamic graph analytics and machine learning for future innovations in threat detection. Results from this study underline the potential for transforming the way organizations detect and mitigate complex cyberattacks.", "categories": ["cs.AI"]}
+{"id": "2501.18131", "date": "2025-01-30", "title": "Entropy-Synchronized Neural Hashing for Unsupervised Ransomware Detection", "abstract": "Entropy-based detection methodologies have gained significant attention due to their ability to analyze structural irregularities within executable files, particularly in the identification of malicious software employing advanced obfuscation techniques. The Entropy-Synchronized Neural Hashing (ESNH) framework introduces a novel approach that leverages entropy-driven hash representations to classify software binaries based on their underlying entropy characteristics. Through the synchronization of entropy profiles with neural network architectures, the model generates robust and unique hash values that maintain stability even when faced with polymorphic and metamorphic transformations. Comparative analysis against traditional detection approaches revealed superior performance in identifying novel threats, reducing false-positive rates, and achieving consistent classification across diverse ransomware families. The incorporation of a self-regulating hash convergence mechanism further ensured that entropy-synchronized hashes remained invariant across executions, minimizing classification inconsistencies that often arise due to dynamic modifications in ransomware payloads. Experimental results demonstrated high detection rates across contemporary ransomware strains, with the model exhibiting resilience against encryption-based evasion mechanisms, code injection strategies, and reflective loading techniques. Unlike conventional detection mechanisms that rely on static signatures and heuristic analysis, the proposed entropy-aware classification framework adapts to emerging threats through an inherent ability to capture entropy anomalies within executable structures. The findings reinforce the potential of entropy-based detection in addressing the limitations of traditional methodologies while enhancing detection robustness against obfuscation and adversarial evasion techniques.", "categories": ["cs.AI"]}
+{"id": "2502.05011", "date": "2025-02-07", "title": "Learning the Language of NVMe Streams for Ransomware Detection", "abstract": "We apply language modeling techniques to detect ransomware activity in NVMe command sequences. We design and train two types of transformer-based models: the Command-Level Transformer (CLT) performs in-context token classification to determine whether individual commands are initiated by ransomware, and the Patch-Level Transformer (PLT) predicts the volume of data accessed by ransomware within a patch of commands. We present both model designs and the corresponding tokenization and embedding schemes and show that they improve over state-of-the-art tabular methods by up to 24% in missed-detection rate, 66% in data loss prevention, and 84% in identifying data accessed by ransomware.", "categories": ["cs.LG"]}
+{"id": "2502.05098", "date": "2025-02-07", "title": "Learning Temporal Invariance in Android Malware Detectors", "abstract": "Learning-based Android malware detectors degrade over time due to natural distribution drift caused by malware variants and new families. This paper systematically investigates the challenges classifiers trained with empirical risk minimization (ERM) face against such distribution shifts and attributes their shortcomings to their inability to learn stable discriminative features. Invariant learning theory offers a promising solution by encouraging models to generate stable representations crossing environments that expose the instability of the training set. However, the lack of prior environment labels, the diversity of drift factors, and low-quality representations caused by diverse families make this task challenging. To address these issues, we propose TIF, the first temporal invariant training framework for malware detection, which aims to enhance the ability of detectors to learn stable representations across time. TIF organizes environments based on application observation dates to reveal temporal drift, integrating specialized multi-proxy contrastive learning and invariant gradient alignment to generate and align environments with high-quality, stable representations. TIF can be seamlessly integrated into any learning-based detector. Experiments on a decade-long dataset show that TIF excels, particularly in early deployment stages, addressing real-world needs and outperforming state-of-the-art methods.", "categories": ["cs.AI"]}
+{"id": "2502.05367", "date": "2025-02-07", "title": "Detecting APT Malware Command and Control over HTTP(S) Using Contextual Summaries", "abstract": "Advanced Persistent Threats (APTs) are among the most sophisticated threats facing critical organizations worldwide. APTs employ specific tactics, techniques, and procedures (TTPs) which make them difficult to detect in comparison to frequent and aggressive attacks. In fact, current network intrusion detection systems struggle to detect APTs communications, allowing such threats to persist unnoticed on victims' machines for months or even years. In this paper, we present EarlyCrow, an approach to detect APT malware command and control over HTTP(S) using contextual summaries. The design of EarlyCrow is informed by a novel threat model focused on TTPs present in traffic generated by tools recently used as part of APT campaigns. The threat model highlights the importance of the context around the malicious connections, and suggests traffic attributes which help APT detection. EarlyCrow defines a novel multipurpose network flow format called PairFlow, which is leveraged to build the contextual summary of a PCAP capture, representing key behavioral, statistical and protocol information relevant to APT TTPs. We evaluate the effectiveness of EarlyCrow on unseen APTs obtaining a headline macro average F1-score of 93.02% with FPR of $0.74%.", "categories": ["cs.LG"]}
+{"id": "2502.07492", "date": "2025-02-11", "title": "RoMA: Robust Malware Attribution via Byte-level Adversarial Training with Global Perturbations and Adversarial Consistency Regularization", "abstract": "Attributing APT (Advanced Persistent Threat) malware to their respective groups is crucial for threat intelligence and cybersecurity. However, APT adversaries often conceal their identities, rendering attribution inherently adversarial. Existing machine learning-based attribution models, while effective, remain highly vulnerable to adversarial attacks. For example, the state-of-the-art byte-level model MalConv sees its accuracy drop from over 90% to below 2% under PGD (projected gradient descent) attacks. Existing gradient-based adversarial training techniques for malware detection or image processing were applied to malware attribution in this study, revealing that both robustness and training efficiency require significant improvement. To address this, we propose RoMA, a novel single-step adversarial training approach that integrates global perturbations to generate enhanced adversarial samples and employs adversarial consistency regularization to improve representation quality and resilience. A novel APT malware dataset named AMG18, with diverse samples and realistic class imbalances, is introduced for evaluation. Extensive experiments show that RoMA significantly outperforms seven competing methods in both adversarial robustness (e.g., achieving over 80% robust accuracy-more than twice that of the next-best method under PGD attacks) and training efficiency (e.g., more than twice as fast as the second-best method in terms of accuracy), while maintaining superior standard accuracy in non-adversarial scenarios.", "categories": ["cs.CV"]}
+{"id": "2502.08679", "date": "2025-02-12", "title": "Deep Learning-Driven Malware Classification with API Call Sequence Analysis and Concept Drift Handling", "abstract": "Malware classification in dynamic environments presents a significant challenge due to concept drift, where the statistical properties of malware data evolve over time, complicating detection efforts. To address this issue, we propose a deep learning framework enhanced with a genetic algorithm to improve malware classification accuracy and adaptability. Our approach incorporates mutation operations and fitness score evaluations within genetic algorithms to continuously refine the deep learning model, ensuring robustness against evolving malware threats. Experimental results demonstrate that this hybrid method significantly enhances classification performance and adaptability, outperforming traditional static models. Our proposed approach offers a promising solution for real-time malware classification in ever-changing cybersecurity landscapes.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2502.10556", "date": "2025-02-14", "title": "Recent Advances in Malware Detection: Graph Learning and Explainability", "abstract": "The rapid evolution of malware has necessitated the development of sophisticated detection methods that go beyond traditional signature-based approaches. Graph learning techniques have emerged as powerful tools for modeling and analyzing the complex relationships inherent in malware behavior, leveraging advancements in Graph Neural Networks (GNNs) and related methods. This survey provides a comprehensive exploration of recent advances in malware detection, focusing on the interplay between graph learning and explainability. It begins by reviewing malware analysis techniques and datasets, emphasizing their foundational role in understanding malware behavior and supporting detection strategies. The survey then discusses feature engineering, graph reduction, and graph embedding methods, highlighting their significance in transforming raw data into actionable insights, while ensuring scalability and efficiency. Furthermore, this survey focuses on explainability techniques and their applications in malware detection, ensuring transparency and trustworthiness. By integrating these components, this survey demonstrates how graph learning and explainability contribute to building robust, interpretable, and scalable malware detection systems. Future research directions are outlined to address existing challenges and unlock new opportunities in this critical area of cybersecurity.", "categories": ["cs.LG"]}
+{"id": "2502.12863", "date": "2025-02-18", "title": "Malware Detection based on API calls", "abstract": "Malware attacks pose a significant threat in today's interconnected digital landscape, causing billions of dollars in damages. Detecting and identifying families as early as possible provides an edge in protecting against such malware. We explore a lightweight, order-invariant approach to detecting and mitigating malware threats: analyzing API calls without regard to their sequence. We publish a public dataset of over three hundred thousand samples and their function call parameters for this task, annotated with labels indicating benign or malicious activity. The complete dataset is above 550GB uncompressed in size. We leverage machine learning algorithms, such as random forests, and conduct behavioral analysis by examining patterns and anomalies in API call sequences. By investigating how the function calls occur regardless of their order, we can identify discriminating features that can help us identify malware early on. The models we've developed are not only effective but also efficient. They are lightweight and can run on any machine with minimal performance overhead, while still achieving an impressive F1-Score of over 85\\%. We also empirically show that we only need a subset of the function call sequence, specifically calls to the ntdll.dll library, to identify malware. Our research demonstrates the efficacy of this approach through empirical evaluations, underscoring its accuracy and scalability. The code is open source and available at Github along with the dataset on Zenodo.", "categories": ["cs.LG"]}
+{"id": "2502.13055", "date": "2025-02-18", "title": "LAMD: Context-driven Android Malware Detection and Classification with LLMs", "abstract": "The rapid growth of mobile applications has escalated Android malware threats. Although there are numerous detection methods, they often struggle with evolving attacks, dataset biases, and limited explainability. Large Language Models (LLMs) offer a promising alternative with their zero-shot inference and reasoning capabilities. However, applying LLMs to Android malware detection presents two key challenges: (1)the extensive support code in Android applications, often spanning thousands of classes, exceeds LLMs' context limits and obscures malicious behavior within benign functionality; (2)the structural complexity and interdependencies of Android applications surpass LLMs' sequence-based reasoning, fragmenting code analysis and hindering malicious intent inference. To address these challenges, we propose LAMD, a practical context-driven framework to enable LLM-based Android malware detection. LAMD integrates key context extraction to isolate security-critical code regions and construct program structures, then applies tier-wise code reasoning to analyze application behavior progressively, from low-level instructions to high-level semantics, providing final prediction and explanation. A well-designed factual consistency verification mechanism is equipped to mitigate LLM hallucinations from the first tier. Evaluation in real-world settings demonstrates LAMD's effectiveness over conventional detectors, establishing a feasible basis for LLM-driven malware analysis in dynamic threat landscapes.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2502.19257", "date": "2025-02-26", "title": "Poster: Long PHP webshell files detection based on sliding window attention", "abstract": "Webshell is a type of backdoor, and web applications are widely exposed to webshell injection attacks. Therefore, it is important to study webshell detection techniques. In this study, we propose a webshell detection method. We first convert PHP source code to opcodes and then extract Opcode Double-Tuples (ODTs). Next, we combine CodeBert and FastText models for feature representation and classification. To address the challenge that deep learning methods have difficulty detecting long webshell files, we introduce a sliding window attention mechanism. This approach effectively captures malicious behavior within long files. Experimental results show that our method reaches high accuracy in webshell detection, solving the problem of traditional methods that struggle to address new webshell variants and anti-detection techniques.", "categories": ["cs.AI"]}
+{"id": "2503.02144", "date": "2025-03-04", "title": "Malware Classification from Memory Dumps Using Machine Learning, Transformers, and Large Language Models", "abstract": "This study investigates the performance of various classification models for a malware classification task using different feature sets and data configurations. Six models-Logistic Regression, K-Nearest Neighbors (KNN), Support Vector Machines (SVM), Decision Trees, Random Forest (RF), and Extreme Gradient Boosting (XGB)-were evaluated alongside two deep learning models, Recurrent Neural Networks (RNN) and Transformers, as well as the Gemini zero-shot and few-shot learning methods. Four feature sets were tested including All Features, Literature Review Features, the Top 45 Features from RF, and Down-Sampled with Top 45 Features. XGB achieved the highest accuracy of 87.42% using the Top 45 Features, outperforming all other models. RF followed closely with 87.23% accuracy on the same feature set. In contrast, deep learning models underperformed, with RNN achieving 66.71% accuracy and Transformers reaching 71.59%. Down-sampling reduced performance across all models, with XGB dropping to 81.31%. Gemini zero-shot and few-shot learning approaches showed the lowest performance, with accuracies of 40.65% and 48.65%, respectively. The results highlight the importance of feature selection in improving model performance while reducing computational complexity. Traditional models like XGB and RF demonstrated superior performance, while deep learning and few-shot methods struggled to match their accuracy. This study underscores the effectiveness of traditional machine learning models for structured datasets and provides a foundation for future research into hybrid approaches and larger datasets.", "categories": ["cs.CL", "cs.LG"]}
+{"id": "2503.04302", "date": "2025-03-06", "title": "Malware Detection at the Edge with Lightweight LLMs: A Performance Evaluation", "abstract": "The rapid evolution of malware attacks calls for the development of innovative detection methods, especially in resource-constrained edge computing. Traditional detection techniques struggle to keep up with modern malware's sophistication and adaptability, prompting a shift towards advanced methodologies like those leveraging Large Language Models (LLMs) for enhanced malware detection. However, deploying LLMs for malware detection directly at edge devices raises several challenges, including ensuring accuracy in constrained environments and addressing edge devices' energy and computational limits. To tackle these challenges, this paper proposes an architecture leveraging lightweight LLMs' strengths while addressing limitations like reduced accuracy and insufficient computational power. To evaluate the effectiveness of the proposed lightweight LLM-based approach for edge computing, we perform an extensive experimental evaluation using several state-of-the-art lightweight LLMs. We test them with several publicly available datasets specifically designed for edge and IoT scenarios and different edge nodes with varying computational power and characteristics.", "categories": ["cs.AI"]}
+{"id": "2503.11841", "date": "2025-03-14", "title": "Trust Under Siege: Label Spoofing Attacks against Machine Learning for Android Malware Detection", "abstract": "Machine learning (ML) malware detectors rely heavily on crowd-sourced AntiVirus (AV) labels, with platforms like VirusTotal serving as a trusted source of malware annotations. But what if attackers could manipulate these labels to classify benign software as malicious? We introduce label spoofing attacks, a new threat that contaminates crowd-sourced datasets by embedding minimal and undetectable malicious patterns into benign samples. These patterns coerce AV engines into misclassifying legitimate files as harmful, enabling poisoning attacks against ML-based malware classifiers trained on those data. We demonstrate this scenario by developing AndroVenom, a methodology for polluting realistic data sources, causing consequent poisoning attacks against ML malware detectors. Experiments show that not only state-of-the-art feature extractors are unable to filter such injection, but also various ML models experience Denial of Service already with 1% poisoned samples. Additionally, attackers can flip decisions of specific unaltered benign samples by modifying only 0.015% of the training data, threatening their reputation and market share and being unable to be stopped by anomaly detectors on training data. We conclude our manuscript by raising the alarm on the trustworthiness of the training process based on AV annotations, requiring further investigation on how to produce proper labels for ML malware detectors.", "categories": ["cs.LG"]}
+{"id": "2503.20803", "date": "2025-03-24", "title": "Leveraging VAE-Derived Latent Spaces for Enhanced Malware Detection with Machine Learning Classifiers", "abstract": "This paper assesses the performance of five machine learning classifiers: Decision Tree, Naive Bayes, LightGBM, Logistic Regression, and Random Forest using latent representations learned by a Variational Autoencoder from malware datasets. Results from the experiments conducted on different training-test splits with different random seeds reveal that all the models perform well in detecting malware with ensemble methods (LightGBM and Random Forest) performing slightly better than the rest. In addition, the use of latent features reduces the computational cost of the model and the need for extensive hyperparameter tuning for improved efficiency of the model for deployment. Statistical tests show that these improvements are significant, and thus, the practical relevance of integrating latent space representation with traditional classifiers for effective malware detection in cybersecurity is established.", "categories": ["cs.LG"]}
+{"id": "2504.00041", "date": "2025-03-30", "title": "Imbalanced malware classification: an approach based on dynamic classifier selection", "abstract": "In recent years, the rise of cyber threats has emphasized the need for robust malware detection systems, especially on mobile devices. Malware, which targets vulnerabilities in devices and user data, represents a substantial security risk. A significant challenge in malware detection is the imbalance in datasets, where most applications are benign, with only a small fraction posing a threat. This study addresses the often-overlooked issue of class imbalance in malware detection by evaluating various machine learning strategies for detecting malware in Android applications. We assess monolithic classifiers and ensemble methods, focusing on dynamic selection algorithms, which have shown superior performance compared to traditional approaches. In contrast to balancing strategies performed on the whole dataset, we propose a balancing procedure that works individually for each classifier in the pool. Our empirical analysis demonstrates that the KNOP algorithm obtained the best results using a pool of Random Forest. Additionally, an instance hardness assessment revealed that balancing reduces the difficulty of the minority class and enhances the detection of the minority class (malware). The code used for the experiments is available at https://github.com/jvss2/Machine-Learning-Empirical-Evaluation.", "categories": ["cs.LG"]}
+{"id": "2504.01882", "date": "2025-04-02", "title": "CO-DEFEND: Continuous Decentralized Federated Learning for Secure DoH-Based Threat Detection", "abstract": "The use of DNS over HTTPS (DoH) tunneling by an attacker to hide malicious activity within encrypted DNS traffic poses a serious threat to network security, as it allows malicious actors to bypass traditional monitoring and intrusion detection systems while evading detection by conventional traffic analysis techniques. Machine Learning (ML) techniques can be used to detect DoH tunnels; however, their effectiveness relies on large datasets containing both benign and malicious traffic. Sharing such datasets across entities is challenging due to privacy concerns. In this work, we propose CO-DEFEND (Continuous Decentralized Federated Learning for Secure DoH-Based Threat Detection), a Decentralized Federated Learning (DFL) framework that enables multiple entities to collaboratively train a classification machine learning model while preserving data privacy and enhancing resilience against single points of failure. The proposed DFL framework, which is scalable and privacy-preserving, is based on a federation process that allows multiple entities to train online their local models using incoming DoH flows in real time as they are processed by the entity. In addition, we adapt four classical machine learning algorithms, Support Vector Machines (SVM), Logistic Regression (LR), Decision Trees (DT), and Random Forest (RF), for federated scenarios, comparing their results with more computationally complex alternatives such as neural networks. We compare our proposed method by using the dataset CIRA-CIC-DoHBrw-2020 with existing machine learning approaches to demonstrate its effectiveness in detecting malicious DoH tunnels and the benefits it brings.", "categories": ["cs.LG"]}
+{"id": "2504.03238", "date": "2025-04-04", "title": "Malware Detection in Docker Containers: An Image is Worth a Thousand Logs", "abstract": "Malware detection is increasingly challenged by evolving techniques like obfuscation and polymorphism, limiting the effectiveness of traditional methods. Meanwhile, the widespread adoption of software containers has introduced new security challenges, including the growing threat of malicious software injection, where a container, once compromised, can serve as entry point for further cyberattacks. In this work, we address these security issues by introducing a method to identify compromised containers through machine learning analysis of their file systems. We cast the entire software containers into large RGB images via their tarball representations, and propose to use established Convolutional Neural Network architectures on a streaming, patch-based manner. To support our experiments, we release the COSOCO dataset--the first of its kind--containing 3364 large-scale RGB images of benign and compromised software containers at https://huggingface.co/datasets/k3ylabs/cosoco-image-dataset. Our method detects more malware and achieves higher F1 and Recall scores than all individual and ensembles of VirusTotal engines, demonstrating its effectiveness and setting a new standard for identifying malware-compromised software containers.", "categories": ["cs.AI", "cs.CV"]}
+{"id": "2504.07574", "date": "2025-04-10", "title": "Malware analysis assisted by AI with R2AI", "abstract": "This research studies the quality, speed and cost of malware analysis assisted by artificial intelligence. It focuses on Linux and IoT malware of 2024-2025, and uses r2ai, the AI extension of Radare2's disassembler. Not all malware and not all LLMs are equivalent but the study shows excellent results with Claude 3.5 and 3.7 Sonnet. Despite a few errors, the quality of analysis is overall equal or better than without AI assistance. For good results, the AI cannot operate alone and must constantly be guided by an experienced analyst. The gain of speed is largely visible with AI assistance, even when taking account the time to understand AI's hallucinations, exaggerations and omissions. The cost is usually noticeably lower than the salary of a malware analyst, but attention and guidance is needed to keep it under control in cases where the AI would naturally loop without showing progress.", "categories": ["cs.AI"]}
+{"id": "2504.13811", "date": "2025-04-14", "title": "Can LLMs Handle WebShell Detection? Overcoming Detection Challenges with Behavioral Function-Aware Framework", "abstract": "WebShell attacks - where adversaries implant malicious scripts on web servers - remain a persistent threat. Prior machine-learning and deep-learning detectors typically depend on task-specific supervision and can be brittle under data scarcity, rapid concept drift, and out-of-distribution (OOD) deployment. Large language models (LLMs) have recently shown strong code understanding capabilities, but their reliability for WebShell detection remains unclear. We address this gap by (i) systematically evaluating seven LLMs (including GPT-4, LLaMA-3.1-70B, and Qwen-2.5 variants) against representative sequence- and graph-based baselines on 26.59K PHP scripts, and (ii) proposing Behavioral Function-Aware Detection (BFAD), a behavior-centric framework that adapts LLM inference to WebShell-specific execution patterns. BFAD anchors analysis on security-sensitive PHP functions via a Critical Function Filter, constructs compact LLM inputs with Context-Aware Code Extraction, and selects in-context demonstrations using Weighted Behavioral Function Profiling, which ranks examples by a behavior-weighted, function-level similarity. Empirically, we observe a consistent precision-recall asymmetry: larger LLMs often achieve high precision but miss attacks (lower recall), while smaller models exhibit the opposite tendency; moreover, off-the-shelf LLM prompting underperforms established detectors. BFAD substantially improves all evaluated LLMs, boosting F1 by 13.82% on average; notably, GPT-4, LLaMA-3.1-70B, and Qwen-2.5-Coder-14B exceed prior SOTA benchmarks, while Qwen-2.5-Coder-3B becomes competitive with traditional methods. Overall, our results clarify when LLMs succeed or fail on WebShell detection, provide a practical recipe, and highlight future directions for making LLM-based detection more reliable.", "categories": ["cs.LG"]}
+{"id": "2504.13408", "date": "2025-04-18", "title": "OpCode-Based Malware Classification Using Machine Learning and Deep Learning Techniques", "abstract": "This technical report presents a comprehensive analysis of malware classification using OpCode sequences. Two distinct approaches are evaluated: traditional machine learning using n-gram analysis with Support Vector Machine (SVM), K-Nearest Neighbors (KNN), and Decision Tree classifiers; and a deep learning approach employing a Convolutional Neural Network (CNN). The traditional machine learning approach establishes a baseline using handcrafted 1-gram and 2-gram features from disassembled malware samples. The deep learning methodology builds upon the work proposed in \"Deep Android Malware Detection\" by McLaughlin et al. and evaluates the performance of a CNN model trained to automatically extract features from raw OpCode data. Empirical results are compared using standard performance metrics (accuracy, precision, recall, and F1-score). While the SVM classifier outperforms other traditional techniques, the CNN model demonstrates competitive performance with the added benefit of automated feature extraction.", "categories": ["cs.LG"]}
+{"id": "2504.14879", "date": "2025-04-21", "title": "Impact of Latent Space Dimension on IoT Botnet Detection Performance: VAE-Encoder Versus ViT-Encoder", "abstract": "The rapid evolution of Internet of Things (IoT) technology has led to a significant increase in the number of IoT devices, applications, and services. This surge in IoT devices, along with their widespread presence, has made them a prime target for various cyber-attacks, particularly through IoT botnets. As a result, security has become a major concern within the IoT ecosystem. This study focuses on investigating how the latent dimension impacts the performance of different deep learning classifiers when trained on latent vector representations of the train dataset. The primary objective is to compare the outcomes of these models when encoder components from two cutting-edge architectures: the Vision Transformer (ViT) and the Variational Auto-Encoder (VAE) are utilized to project the high dimensional train dataset to the learned low dimensional latent space. The encoder components are employed to project high-dimensional structured .csv IoT botnet traffic datasets to various latent sizes. Evaluated on N-BaIoT and CICIoT2022 datasets, findings reveal that VAE-encoder based dimension reduction outperforms ViT-encoder based dimension reduction for both datasets in terms of four performance metrics including accuracy, precision, recall, and F1-score for all models which can be attributed to absence of spatial patterns in the datasets the ViT model attempts to learn and extract from image instances.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2504.15497", "date": "2025-04-22", "title": "Scalable APT Malware Classification via Parallel Feature Extraction and GPU-Accelerated Learning", "abstract": "This paper presents an underlying framework for both automating and accelerating malware classification, more specifically, mapping malicious executables to known Advanced Persistent Threat (APT) groups. The main feature of this analysis is the assembly-level instructions present in executables which are also known as opcodes. The collection of such opcodes on many malicious samples is a lengthy process; hence, open-source reverse engineering tools are used in tandem with scripts that leverage parallel computing to analyze multiple files at once. Traditional and deep learning models are applied to create models capable of classifying malware samples. One-gram and two-gram datasets are constructed and used to train models such as SVM, KNN, and Decision Tree; however, they struggle to provide adequate results without relying on metadata to support n-gram sequences. The computational limitations of such models are overcome with convolutional neural networks (CNNs) and heavily accelerated using graphical compute unit (GPU) resources.", "categories": ["cs.AI"]}
+{"id": "2504.17930", "date": "2025-04-24", "title": "Optimized Approaches to Malware Detection: A Study of Machine Learning and Deep Learning Techniques", "abstract": "Digital systems find it challenging to keep up with cybersecurity threats. The daily emergence of more than 560,000 new malware strains poses significant hazards to the digital ecosystem. The traditional malware detection methods fail to operate properly and yield high false positive rates with low accuracy of the protection system. This study explores the ways in which malware can be detected using these machine learning (ML) and deep learning (DL) approaches to address those shortcomings. This study also includes a systematic comparison of the performance of some of the widely used ML models, such as random forest, multi-layer perceptron (MLP), and deep neural network (DNN), for determining the effectiveness of the domain of modern malware threat systems. We use a considerable-sized database from Kaggle, which has undergone optimized feature selection and preprocessing to improve model performance. Our finding suggests that the DNN model outperformed the other traditional models with the highest training accuracy of 99.92% and an almost perfect AUC score. Furthermore, the feature selection and preprocessing can help improve the capabilities of detection. This research makes an important contribution by analyzing the performance of the model on the performance metrics and providing insight into the effectiveness of the advanced detection techniques to build more robust and more reliable cybersecurity solutions against the growing malware threats.", "categories": ["cs.LG"]}
+{"id": "2504.21028", "date": "2025-04-25", "title": "Semantic-Aware Contrastive Fine-Tuning: Boosting Multimodal Malware Classification with Discriminative Embeddings", "abstract": "The rapid evolution of malware variants requires robust classification methods to enhance cybersecurity. While Large Language Models (LLMs) offer potential for generating malware descriptions to aid family classification, their utility is limited by semantic embedding overlaps and misalignment with binary behavioral features. We propose a contrastive fine-tuning (CFT) method that refines LLM embeddings via targeted selection of hard negative samples based on cosine similarity, enabling LLMs to distinguish between closely related malware families. Our approach combines high-similarity negatives to enhance discriminative power and mid-tier negatives to increase embedding diversity, optimizing both precision and generalization. Evaluated on the CIC-AndMal-2020 and BODMAS datasets, our refined embeddings are integrated into a multimodal classifier within a Model-Agnostic Meta-Learning (MAML) framework on a few-shot setting. Experiments demonstrate significant improvements: our method achieves 63.15% classification accuracy with as few as 20 samples on CIC-AndMal-2020, outperforming baselines by 11--21 percentage points and surpassing prior negative sampling strategies. Ablation studies confirm the superiority of similarity-based selection over random sampling, with gains of 10-23%. Additionally, fine-tuned LLMs generate attribute-aware descriptions that generalize to unseen variants, bridging textual and binary feature gaps. This work advances malware classification by enabling nuanced semantic distinctions and provides a scalable framework for adapting LLMs to cybersecurity challenges.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2505.01437", "date": "2025-04-26", "title": "Enhancing IoT-Botnet Detection using Variational Auto-encoder and Cost-Sensitive Learning: A Deep Learning Approach for Imbalanced Datasets", "abstract": "The Internet of Things (IoT) technology has rapidly gained popularity with applications widespread across a variety of industries. However, IoT devices have been recently serving as a porous layer for many malicious attacks to both personal and enterprise information systems with the most famous attacks being botnet-related attacks. The work in this study leveraged Variational Auto-encoder (VAE) and cost-sensitive learning to develop lightweight, yet effective, models for IoT-botnet detection. The aim is to enhance the detection of minority class attack traffic instances which are often missed by machine learning models. The proposed approach is evaluated on a multi-class problem setting for the detection of traffic categories on highly imbalanced datasets. The performance of two deep learning models including the standard feed forward deep neural network (DNN), and Bidirectional-LSTM (BLSTM) was evaluated and both recorded commendable results in terms of accuracy, precision, recall and F1-score for all traffic classes.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2504.21045", "date": "2025-04-28", "title": "Leveraging LLM to Strengthen ML-Based Cross-Site Scripting Detection", "abstract": "According to the Open Web Application Security Project (OWASP), Cross-Site Scripting (XSS) is a critical security vulnerability. Despite decades of research, XSS remains among the top 10 security vulnerabilities. Researchers have proposed various techniques to protect systems from XSS attacks, with machine learning (ML) being one of the most widely used methods. An ML model is trained on a dataset to identify potential XSS threats, making its effectiveness highly dependent on the size and diversity of the training data. A variation of XSS is obfuscated XSS, where attackers apply obfuscation techniques to alter the code's structure, making it challenging for security systems to detect its malicious intent. Our study's random forest model was trained on traditional (non-obfuscated) XSS data achieved 99.8% accuracy. However, when tested against obfuscated XSS samples, accuracy dropped to 81.9%, underscoring the importance of training ML models with obfuscated data to improve their effectiveness in detecting XSS attacks. A significant challenge is to generate highly complex obfuscated code despite the availability of several public tools. These tools can only produce obfuscation up to certain levels of complexity. In our proposed system, we fine-tune a Large Language Model (LLM) to generate complex obfuscated XSS payloads automatically. By transforming original XSS samples into diverse obfuscated variants, we create challenging training data for ML model evaluation. Our approach achieved a 99.5% accuracy rate with the obfuscated dataset. We also found that the obfuscated samples generated by the LLMs were 28.1% more complex than those created by other tools, significantly improving the model's ability to handle advanced XSS attacks and making it more effective for real-world application security.", "categories": ["cs.AI"]}
+{"id": "2505.09342", "date": "2025-05-14", "title": "Evaluating the robustness of adversarial defenses in malware detection systems", "abstract": "Machine learning is a key tool for Android malware detection, effectively identifying malicious patterns in apps. However, ML-based detectors are vulnerable to evasion attacks, where small, crafted changes bypass detection. Despite progress in adversarial defenses, the lack of comprehensive evaluation frameworks in binary-constrained domains limits understanding of their robustness. We introduce two key contributions. First, Prioritized Binary Rounding, a technique to convert continuous perturbations into binary feature spaces while preserving high attack success and low perturbation size. Second, the sigma-binary attack, a novel adversarial method for binary domains, designed to achieve attack goals with minimal feature changes. Experiments on the Malscan dataset show that sigma-binary outperforms existing attacks and exposes key vulnerabilities in state-of-the-art defenses. Defenses equipped with adversary detectors, such as KDE, DLA, DNN+, and ICNN, exhibit significant brittleness, with attack success rates exceeding 90% using fewer than 10 feature modifications and reaching 100% with just 20. Adversarially trained defenses, including AT-rFGSM-k, AT-MaxMA, improves robustness under small budgets but remains vulnerable to unrestricted perturbations, with attack success rates of 99.45% and 96.62%, respectively. Although PAD-SMA demonstrates strong robustness against state-of-the-art gradient-based adversarial attacks by maintaining an attack success rate below 16.55%, the sigma-binary attack significantly outperforms these methods, achieving a 94.56% success rate under unrestricted perturbations. These findings highlight the critical need for precise method like sigma-binary to expose hidden vulnerabilities in existing defenses and support the development of more resilient malware detection systems.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2505.10903", "date": "2025-05-16", "title": "On the Security Risks of ML-based Malware Detection Systems: A Survey", "abstract": "Malware presents a persistent threat to user privacy and data integrity. To combat this, machine learning-based (ML-based) malware detection (MD) systems have been developed. However, these systems have increasingly been attacked in recent years, undermining their effectiveness in practice. While the security risks associated with ML-based MD systems have garnered considerable attention, the majority of prior works is limited to adversarial malware examples, lacking a comprehensive analysis of practical security risks. This paper addresses this gap by utilizing the CIA principles to define the scope of security risks. We then deconstruct ML-based MD systems into distinct operational stages, thus developing a stage-based taxonomy. Utilizing this taxonomy, we summarize the technical progress and discuss the gaps in the attack and defense proposals related to the ML-based MD systems within each stage. Subsequently, we conduct two case studies, using both inter-stage and intra-stage analyses according to the stage-based taxonomy to provide new empirical insights. Based on these analyses and insights, we suggest potential future directions from both inter-stage and intra-stage perspectives.", "categories": ["cs.AI"]}
+{"id": "2505.12750", "date": "2025-05-19", "title": "Malware families discovery via Open-Set Recognition on Android manifest permissions", "abstract": "Malware are malicious programs that are grouped into families based on their penetration technique, source code, and other characteristics. Classifying malware programs into their respective families is essential for building effective defenses against cyber threats. Machine learning models have a huge potential in malware detection on mobile devices, as malware families can be recognized by classifying permission data extracted from Android manifest files. Still, the malware classification task is challenging due to the high-dimensional nature of permission data and the limited availability of training samples. In particular, the steady emergence of new malware families makes it impossible to acquire a comprehensive training set covering all the malware classes. In this work, we present a malware classification system that, on top of classifying known malware, detects new ones. In particular, we combine an open-set recognition technique developed within the computer vision community, namely MaxLogit, with a tree-based Gradient Boosting classifier, which is particularly effective in classifying high-dimensional data. Our solution turns out to be very practical, as it can be seamlessly employed in a standard classification workflow, and efficient, as it adds minimal computational overhead. Experiments on public and proprietary datasets demonstrate the potential of our solution, which has been deployed in a business environment.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2505.16103", "date": "2025-05-22", "title": "Towards Trustworthy Keylogger detection: A Comprehensive Analysis of Ensemble Techniques and Feature Selections through Explainable AI", "abstract": "Keylogger detection involves monitoring for unusual system behaviors such as delays between typing and character display, analyzing network traffic patterns for data exfiltration. In this study, we provide a comprehensive analysis for keylogger detection with traditional machine learning models - SVC, Random Forest, Decision Tree, XGBoost, AdaBoost, Logistic Regression and Naive Bayes and advanced ensemble methods including Stacking, Blending and Voting. Moreover, feature selection approaches such as Information gain, Lasso L1 and Fisher Score are thoroughly assessed to improve predictive performance and lower computational complexity. The Keylogger Detection dataset from publicly available Kaggle website is used in this project. In addition to accuracy-based classification, this study implements the approach for model interpretation using Explainable AI (XAI) techniques namely SHAP (Global) and LIME (Local) to deliver finer explanations for how much each feature contributes in assisting or hindering the detection process. To evaluate the models result, we have used AUC score, sensitivity, Specificity, Accuracy and F1 score. The best performance was achieved by AdaBoost with 99.76% accuracy, F1 score of 0.99, 100% precision, 98.6% recall, 1.0 specificity and 0.99 of AUC that is near-perfect classification with Fisher Score.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2505.17363", "date": "2025-05-23", "title": "Are GNNs Worth the Effort for IoT Botnet Detection? A Comparative Study of VAE-GNN vs. ViT-MLP and VAE-MLP Approaches", "abstract": "Due to the exponential rise in IoT-based botnet attacks, researchers have explored various advanced techniques for both dimensionality reduction and attack detection to enhance IoT security. Among these, Variational Autoencoders (VAE), Vision Transformers (ViT), and Graph Neural Networks (GNN), including Graph Convolutional Networks (GCN) and Graph Attention Networks (GAT), have garnered significant research attention in the domain of attack detection. This study evaluates the effectiveness of four state-of-the-art deep learning architectures for IoT botnet detection: a VAE encoder with a Multi-Layer Perceptron (MLP), a VAE encoder with a GCN, a VAE encoder with a GAT, and a ViT encoder with an MLP. The evaluation is conducted on a widely studied IoT benchmark dataset--the N-BaIoT dataset for both binary and multiclass tasks. For the binary classification task, all models achieved over 99.93% in accuracy, recall, precision, and F1-score, with no notable differences in performance. In contrast, for the multiclass classification task, GNN-based models showed significantly lower performance compared to VAE-MLP and ViT-MLP, with accuracies of 86.42%, 89.46%, 99.72%, and 98.38% for VAE-GCN, VAE-GAT, VAE-MLP, and ViT-MLP, respectively.", "categories": ["cs.CV"]}
+{"id": "2505.18551", "date": "2025-05-24", "title": "LAMDA: A Longitudinal Android Malware Benchmark for Concept Drift Analysis", "abstract": "Machine learning (ML)-based malware detection systems often fail to account for the dynamic nature of real-world training and test data distributions. In practice, these distributions evolve due to frequent changes in the Android ecosystem, adversarial development of new malware families, and the continuous emergence of both benign and malicious applications. Prior studies have shown that such concept drift -- distributional shifts in benign and malicious samples, leads to significant degradation in detection performance over time. Despite the practical importance of this issue, existing datasets are often outdated and limited in temporal scope, diversity of malware families, and sample scale, making them insufficient for the systematic evaluation of concept drift in malware detection. To address this gap, we present LAMDA, the largest and most temporally diverse Android malware benchmark to date, designed specifically for concept drift analysis. LAMDA spans 12 years (2013-2025, excluding 2015), includes over 1 million samples (approximately 37% labeled as malware), and covers 1,380 malware families and 150,000 singleton samples, reflecting the natural distribution and evolution of real-world Android applications. We empirically demonstrate LAMDA's utility by quantifying the performance degradation of standard ML models over time and analyzing feature stability across years. As the most comprehensive Android malware dataset to date, LAMDA enables in-depth research into temporal drift, generalization, explainability, and evolving detection challenges. The dataset and code are available at: https://iqsec-lab.github.io/LAMDA/.", "categories": ["cs.LG"]}
+{"id": "2505.18613", "date": "2025-05-24", "title": "MLRan: A Behavioural Dataset for Ransomware Analysis and Detection", "abstract": "Ransomware remains a critical threat to cybersecurity, yet publicly available datasets for training machine learning-based ransomware detection models are scarce and often have limited sample size, diversity, and reproducibility. In this paper, we introduce MLRan, a behavioural ransomware dataset, comprising over 4,800 samples across 64 ransomware families and a balanced set of goodware samples. The samples span from 2006 to 2024 and encompass the four major types of ransomware: locker, crypto, ransomware-as-a-service, and modern variants. We also propose guidelines (GUIDE-MLRan), inspired by previous work, for constructing high-quality behavioural ransomware datasets, which informed the curation of our dataset. We evaluated the ransomware detection performance of several machine learning (ML) models using MLRan. For this purpose, we performed feature selection by conducting mutual information filtering to reduce the initial 6.4 million features to 24,162, followed by recursive feature elimination, yielding 483 highly informative features. The ML models achieved an accuracy, precision and recall of up to 98.7%, 98.9%, 98.5%, respectively. Using SHAP and LIME, we identified critical indicators of malicious behaviour, including registry tampering, strings, and API misuse. The dataset and source code for feature extraction, selection, ML training, and evaluation are available publicly to support replicability and encourage future research, which can be found at https://github.com/faithfulco/mlran.", "categories": ["cs.LG"]}
+{"id": "2505.18734", "date": "2025-05-24", "title": "MADCAT: Combating Malware Detection Under Concept Drift with Test-Time Adaptation", "abstract": "We present MADCAT, a self-supervised approach designed to address the concept drift problem in malware detection. MADCAT employs an encoder-decoder architecture and works by test-time training of the encoder on a small, balanced subset of the test-time data using a self-supervised objective. During test-time training, the model learns features that are useful for detecting both previously seen (old) data and newly arriving samples. We demonstrate the effectiveness of MADCAT in continuous Android malware detection settings. MADCAT consistently outperforms baseline methods in detection performance at test time. We also show the synergy between MADCAT and prior approaches in addressing concept drift in malware detection", "categories": ["cs.LG"]}
+{"id": "2505.22843", "date": "2025-05-28", "title": "On the Reliability and Stability of Selective Methods in Malware Classification Tasks", "abstract": "The performance figures of modern drift-adaptive malware classifiers appear promising, but does this translate to genuine operational reliability? The standard evaluation paradigm primarily focuses on baseline performance metrics, neglecting confidence-error alignment and operational stability. While prior works established the importance of temporal evaluation and introduced selective classification in malware classification tasks, we take a complementary direction by investigating whether malware classifiers maintain reliable and stable confidence estimates under distribution shifts and exploring the tensions between scientific advancement and practical impacts when they do not. We propose Aurora, a framework to evaluate malware classifiers based on their confidence quality and operational resilience. Aurora subjects the confidence profile of a given model to verification to assess the reliability of its estimates. Unreliable confidence estimates erode operational trust, waste valuable annotation budgets on non-informative samples for active learning, and leave error-prone instances undetected in selective classification. Aurora is further complemented by a set of metrics designed to go beyond point-in-time performance, striving towards a more holistic assessment of operational stability throughout temporal evaluation periods. The fragility we observe in SOTA frameworks across datasets of varying drift severity suggests it may be time to revisit the underlying assumptions.", "categories": ["cs.AI"]}
+{"id": "2505.24231", "date": "2025-05-30", "title": "Dynamic Malware Classification of Windows PE Files using CNNs and Greyscale Images Derived from Runtime API Call Argument Conversion", "abstract": "Malware detection and classification remains a topic of concern for cybersecurity, since it is becoming common for attackers to use advanced obfuscation on their malware to stay undetected. Conventional static analysis is not effective against polymorphic and metamorphic malware as these change their appearance without modifying their behavior, thus defying the analysis by code structure alone. This makes it important to use dynamic detection that monitors malware behavior at runtime. In this paper, we present a dynamic malware categorization framework that extracts API argument calls at the runtime execution of Windows Portable Executable (PE) files. Extracting and encoding the dynamic features of API names, argument return values, and other relative features, we convert raw behavioral data to temporal patterns. To enhance feature portrayal, the generated patterns are subsequently converted into grayscale pictures using a magma colormap. These improved photos are used to teach a Convolutional Neural Network (CNN) model discriminative features, which allows for reliable and accurate malware classification. Results from experiments indicate that our method, with an average accuracy of 98.36% is effective in classifying different classes of malware and benign by integrating dynamic analysis and deep learning. It not only achieves high classification accuracy but also demonstrates significant resilience against typical evasion strategies.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2506.00659", "date": "2025-05-31", "title": "PackHero: A Scalable Graph-based Approach for Efficient Packer Identification", "abstract": "Anti-analysis techniques, particularly packing, challenge malware analysts, making packer identification fundamental. Existing packer identifiers have significant limitations: signature-based methods lack flexibility and struggle against dynamic evasion, while Machine Learning approaches require extensive training data, limiting scalability and adaptability. Consequently, achieving accurate and adaptable packer identification remains an open problem. This paper presents PackHero, a scalable and efficient methodology for identifying packers using a novel static approach. PackHero employs a Graph Matching Network and clustering to match and group Call Graphs from programs packed with known packers. We evaluate our approach on a public dataset of malware and benign samples packed with various packers, demonstrating its effectiveness and scalability across varying sample sizes. PackHero achieves a macro-average F1-score of 93.7% with just 10 samples per packer, improving to 98.3% with 100 samples. Notably, PackHero requires fewer samples to achieve stable performance compared to other Machine Learning-based tools. Overall, PackHero matches the performance of State-of-the-art signature-based tools, outperforming them in handling Virtualization-based packers such as Themida/Winlicense, with a recall of 100%.", "categories": ["cs.LG"]}
+{"id": "2506.01412", "date": "2025-06-02", "title": "System Calls for Malware Detection and Classification: Methodologies and Applications", "abstract": "As malware continues to become more complex and harder to detect, Malware Analysis needs to continue to evolve to stay one step ahead. One promising key area approach focuses on using system calls and API Calls, the core communication between user applications and the operating system and their kernels. These calls provide valuable insight into how software or programs behaves, making them an useful tool for spotting suspicious or harmful activity of programs and software. This chapter takes a deep down look at how system calls are used in malware detection and classification, covering techniques like static and dynamic analysis, as well as sandboxing. By combining these methods with advanced techniques like machine learning, statistical analysis, and anomaly detection, researchers can analyze system call patterns to tell the difference between normal and malicious behavior. The chapter also explores how these techniques are applied across different systems, including Windows, Linux, and Android, while also looking at the ways sophisticated malware tries to evade detection.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2506.05074", "date": "2025-06-05", "title": "EMBER2024 -- A Benchmark Dataset for Holistic Evaluation of Malware Classifiers", "abstract": "A lack of accessible data has historically restricted malware analysis research, and practitioners have relied heavily on datasets provided by industry sources to advance. Existing public datasets are limited by narrow scope - most include files targeting a single platform, have labels supporting just one type of malware classification task, and make no effort to capture the evasive files that make malware detection difficult in practice. We present EMBER2024, a new dataset that enables holistic evaluation of malware classifiers. Created in collaboration with the authors of EMBER2017 and EMBER2018, the EMBER2024 dataset includes hashes, metadata, feature vectors, and labels for more than 3.2 million files from six file formats. Our dataset supports the training and evaluation of machine learning models on seven malware classification tasks, including malware detection, malware family classification, and malware behavior identification. EMBER2024 is the first to include a collection of malicious files that initially went undetected by a set of antivirus products, creating a \"challenge\" set to assess classifier performance against evasive malware. This work also introduces EMBER feature version 3, with added support for several new feature types. We are releasing the EMBER2024 dataset to promote reproducibility and empower researchers in the pursuit of new malware research topics.", "categories": ["cs.LG"]}
+{"id": "2506.09662", "date": "2025-06-11", "title": "Empirical Quantification of Spurious Correlations in Malware Detection", "abstract": "End-to-end deep learning exhibits unmatched performance for detecting malware, but such an achievement is reached by exploiting spurious correlations -- features with high relevance at inference time, but known to be useless through domain knowledge. While previous work highlighted that deep networks mainly focus on metadata, none investigated the phenomenon further, without quantifying their impact on the decision. In this work, we deepen our understanding of how spurious correlation affects deep learning for malware detection by highlighting how much models rely on empty spaces left by the compiler, which diminishes the relevance of the compiled code. Through our seminal analysis on a small-scale balanced dataset, we introduce a ranking of two end-to-end models to better understand which is more suitable to be put in production.", "categories": ["cs.AI"]}
+{"id": "2506.12113", "date": "2025-06-13", "title": "Semantic Preprocessing for LLM-based Malware Analysis", "abstract": "In a context of malware analysis, numerous approaches rely on Artificial Intelligence to handle a large volume of data. However, these techniques focus on data view (images, sequences) and not on an expert's view. Noticing this issue, we propose a preprocessing that focuses on expert knowledge to improve malware semantic analysis and result interpretability. We propose a new preprocessing method which creates JSON reports for Portable Executable files. These reports gather features from both static and behavioral analysis, and incorporate packer signature detection, MITRE ATT\\&CK and Malware Behavior Catalog (MBC) knowledge. The purpose of this preprocessing is to gather a semantic representation of binary files, understandable by malware analysts, and that can enhance AI models' explainability for malicious files analysis. Using this preprocessing to train a Large Language Model for Malware classification, we achieve a weighted-average F1-score of 0.94 on a complex dataset, representative of market reality.", "categories": ["cs.AI"]}
+{"id": "2506.17309", "date": "2025-06-18", "title": "Efficient Malware Detection with Optimized Learning on High-Dimensional Features", "abstract": "Malware detection using machine learning requires feature extraction from binary files, as models cannot process raw binaries directly. A common approach involves using LIEF for raw feature extraction and the EMBER vectorizer to generate 2381-dimensional feature vectors. However, the high dimensionality of these features introduces significant computational challenges. This study addresses these challenges by applying two dimensionality reduction techniques: XGBoost-based feature selection and Principal Component Analysis (PCA). We evaluate three reduced feature dimensions (128, 256, and 384), which correspond to approximately 5.4%, 10.8%, and 16.1% of the original 2381 features, across four models-XGBoost, LightGBM, Extra Trees, and Random Forest-using a unified training, validation, and testing split formed from the EMBER-2018, ERMDS, and BODMAS datasets. This approach ensures generalization and avoids dataset bias. Experimental results show that LightGBM trained on the 384-dimensional feature set after XGBoost feature selection achieves the highest accuracy of 97.52% on the unified dataset, providing an optimal balance between computational efficiency and detection performance. The best model, trained in 61 minutes using 30 GB of RAM and 19.5 GB of disk space, generalizes effectively to completely unseen datasets, maintaining 95.31% accuracy on TRITIUM and 93.98% accuracy on INFERNO. These findings present a scalable, compute-efficient approach for malware detection without compromising accuracy.", "categories": ["cs.LG"]}
+{"id": "2506.16224", "date": "2025-06-19", "title": "Malware Classification Leveraging NLP & Machine Learning for Enhanced Accuracy", "abstract": "This paper investigates the application of natural language processing (NLP)-based n-gram analysis and machine learning techniques to enhance malware classification. We explore how NLP can be used to extract and analyze textual features from malware samples through n-grams, contiguous string or API call sequences. This approach effectively captures distinctive linguistic patterns among malware and benign families, enabling finer-grained classification. We delve into n-gram size selection, feature representation, and classification algorithms. While evaluating our proposed method on real-world malware samples, we observe significantly improved accuracy compared to the traditional methods. By implementing our n-gram approach, we achieved an accuracy of 99.02% across various machine learning algorithms by using hybrid feature selection technique to address high dimensionality. Hybrid feature selection technique reduces the feature set to only 1.6% of the original features.", "categories": ["cs.LG"]}
+{"id": "2506.19356", "date": "2025-06-24", "title": "WebGuard++:Interpretable Malicious URL Detection via Bidirectional Fusion of HTML Subgraphs and Multi-Scale Convolutional BERT", "abstract": "URL+HTML feature fusion shows promise for robust malicious URL detection, since attacker artifacts persist in DOM structures. However, prior work suffers from four critical shortcomings: (1) incomplete URL modeling, failing to jointly capture lexical patterns and semantic context; (2) HTML graph sparsity, where threat-indicative nodes (e.g., obfuscated scripts) are isolated amid benign content, causing signal dilution during graph aggregation; (3) unidirectional analysis, ignoring URL-HTML feature bidirectional interaction; and (4) opaque decisions, lacking attribution to malicious DOM components. To address these challenges, we present WebGuard++, a detection framework with 4 novel components: 1) Cross-scale URL Encoder: Hierarchically learns local-to-global and coarse to fine URL features based on Transformer network with dynamic convolution. 2) Subgraph-aware HTML Encoder: Decomposes DOM graphs into interpretable substructures, amplifying sparse threat signals via Hierarchical feature fusion. 3) Bidirectional Coupling Module: Aligns URL and HTML embeddings through cross-modal contrastive learning, optimizing inter-modal consistency and intra-modal specificity. 4) Voting Module: Localizes malicious regions through consensus voting on malicious subgraph predictions. Experiments show WebGuard++ achieves significant improvements over state-of-the-art baselines, achieving 1.1x-7.9x higher TPR at fixed FPR of 0.001 and 0.0001 across both datasets.", "categories": ["cs.LG"]}
+{"id": "2506.23314", "date": "2025-06-29", "title": "Interpretable by Design: MH-AutoML for Transparent and Efficient Android Malware Detection without Compromising Performance", "abstract": "Malware detection in Android systems requires both cybersecurity expertise and machine learning (ML) techniques. Automated Machine Learning (AutoML) has emerged as an approach to simplify ML development by reducing the need for specialized knowledge. However, current AutoML solutions typically operate as black-box systems with limited transparency, interpretability, and experiment traceability. To address these limitations, we present MH-AutoML, a domain-specific framework for Android malware detection. MH-AutoML automates the entire ML pipeline, including data preprocessing, feature engineering, algorithm selection, and hyperparameter tuning. The framework incorporates capabilities for interpretability, debugging, and experiment tracking that are often missing in general-purpose solutions. In this study, we compare MH-AutoML against seven established AutoML frameworks: Auto-Sklearn, AutoGluon, TPOT, HyperGBM, Auto-PyTorch, LightAutoML, and MLJAR. Results show that MH-AutoML achieves better recall rates while providing more transparency and control. The framework maintains computational efficiency comparable to other solutions, making it suitable for cybersecurity applications where both performance and explainability matter.", "categories": ["cs.AI"]}
+{"id": "2506.23909", "date": "2025-06-30", "title": "RawMal-TF: Raw Malware Dataset Labeled by Type and Family", "abstract": "This work addresses the challenge of malware classification using machine learning by developing a novel dataset labeled at both the malware type and family levels. Raw binaries were collected from sources such as VirusShare, VX Underground, and MalwareBazaar, and subsequently labeled with family information parsed from binary names and type-level labels integrated from ClarAVy. The dataset includes 14 malware types and 17 malware families, and was processed using a unified feature extraction pipeline based on static analysis, particularly extracting features from Portable Executable headers, to support advanced classification tasks. The evaluation was focused on three key classification tasks. In the binary classification of malware versus benign samples, Random Forest and XGBoost achieved high accuracy on the full datasets, reaching 98.5% for type-based detection and 98.98% for family-based detection. When using truncated datasets of 1,000 samples to assess performance under limited data conditions, both models still performed strongly, achieving 97.6% for type-based detection and 98.66% for family-based detection. For interclass classification, which distinguishes between malware types or families, the models reached up to 97.5% accuracy on type-level tasks and up to 93.7% on family-level tasks. In the multiclass classification setting, which assigns samples to the correct type or family, SVM achieved 81.1% accuracy on type labels, while Random Forest and XGBoost reached approximately 73.4% on family labels. The results highlight practical trade-offs between accuracy and computational cost, and demonstrate that labeling at both the type and family levels enables more fine-grained and insightful malware classification. The work establishes a robust foundation for future research on advanced malware detection and classification.", "categories": ["cs.LG"]}

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+{"id": "2507.03993", "date": "2025-07-05", "title": "MalVol-25: A Diverse, Labelled and Detailed Volatile Memory Dataset for Malware Detection and Response Testing and Validation", "abstract": "This paper addresses the critical need for high-quality malware datasets that support advanced analysis techniques, particularly machine learning and agentic AI frameworks. Existing datasets often lack diversity, comprehensive labelling, and the complexity necessary for effective machine learning and agent-based AI training. To fill this gap, we developed a systematic approach for generating a dataset that combines automated malware execution in controlled virtual environments with dynamic monitoring tools. The resulting dataset comprises clean and infected memory snapshots across multiple malware families and operating systems, capturing detailed behavioural and environmental features. Key design decisions include applying ethical and legal compliance, thorough validation using both automated and manual methods, and comprehensive documentation to ensure replicability and integrity. The dataset's distinctive features enable modelling system states and transitions, facilitating RL-based malware detection and response strategies. This resource is significant for advancing adaptive cybersecurity defences and digital forensic research. Its scope supports diverse malware scenarios and offers potential for broader applications in incident response and automated threat mitigation.", "categories": ["cs.LG"]}
+{"id": "2507.04055", "date": "2025-07-05", "title": "Rethinking and Exploring String-Based Malware Family Classification in the Era of LLMs and RAG", "abstract": "Malware family classification aims to identify the specific family (e.g., GuLoader or BitRAT) a malware sample may belong to, in contrast to malware detection or sample classification, which only predicts a Yes/No outcome. Accurate family identification can greatly facilitate automated sample labeling and understanding on crowdsourced malware analysis platforms such as VirusTotal and MalwareBazaar, which generate vast amounts of data daily. In this paper, we explore and assess the feasibility of using traditional binary string features for family classification in the new era of large language models (LLMs) and Retrieval-Augmented Generation (RAG). Specifically, we investigate howFamily-Specific String (FSS) features can be utilized in a manner similar to RAG to facilitate family classification. To this end, we develop a curated evaluation framework covering 4,347 samples from 67 malware families, extract and analyze over 25 million strings, and conduct detailed ablation studies to assess the impact of different design choices in four major modules, with each providing a relative improvement ranging from 8.1% to 120%.", "categories": ["cs.AI"]}
+{"id": "2507.04275", "date": "2025-07-06", "title": "VOLTRON: Detecting Unknown Malware Using Graph-Based Zero-Shot Learning", "abstract": "The persistent threat of Android malware presents a serious challenge to the security of millions of users globally. While many machine learning-based methods have been developed to detect these threats, their reliance on large labeled datasets limits their effectiveness against emerging, previously unseen malware families, for which labeled data is scarce or nonexistent. To address this challenge, we introduce a novel zero-shot learning framework that combines Variational Graph Auto-Encoders (VGAE) with Siamese Neural Networks (SNN) to identify malware without needing prior examples of specific malware families. Our approach leverages graph-based representations of Android applications, enabling the model to detect subtle structural differences between benign and malicious software, even in the absence of labeled data for new threats. Experimental results show that our method outperforms the state-of-the-art MaMaDroid, especially in zero-day malware detection. Our model achieves 96.24% accuracy and 95.20% recall for unknown malware families, highlighting its robustness against evolving Android threats.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2507.04372", "date": "2025-07-06", "title": "Adaptive Malware Detection using Sequential Feature Selection: A Dueling Double Deep Q-Network (D3QN) Framework for Intelligent Classification", "abstract": "Traditional malware detection methods exhibit computational inefficiency due to exhaustive feature extraction requirements, creating accuracy-efficiency trade-offs that limit real-time deployment. We formulate malware classification as a Markov Decision Process with episodic feature acquisition and propose a Dueling Double Deep Q-Network (D3QN) framework for adaptive sequential feature selection. The agent learns to dynamically select informative features per sample before terminating with classification decisions, optimizing both detection accuracy and computational cost through reinforcement learning. We evaluate our approach on Microsoft Big2015 (9-class, 1,795 features) and BODMAS (binary, 2,381 features) datasets. D3QN achieves 99.22% and 98.83% accuracy while utilizing only 61 and 56 features on average, representing 96.6% and 97.6% dimensionality reduction. This yields computational efficiency improvements of 30.1x and 42.5x over traditional ensemble methods. Comprehensive ablation studies demonstrate consistent superiority over Random Forest, XGBoost, and static feature selection approaches. Quantitative analysis demonstrates that D3QN learns non-random feature selection policies with 62.5% deviation from uniform baseline distributions. The learned policies exhibit structured hierarchical preferences, utilizing high-level metadata features for initial assessment while selectively incorporating detailed behavioral features based on classification uncertainty. Feature specialization analysis reveals 57.7% of examined features demonstrate significant class-specific discrimination patterns. Our results validate reinforcement learning-based sequential feature selection for malware classification, achieving superior accuracy with substantial computational reduction through learned adaptive policies.", "categories": ["cs.LG"]}
+{"id": "2507.07258", "date": "2025-07-09", "title": "FedP3E: Privacy-Preserving Prototype Exchange for Non-IID IoT Malware Detection in Cross-Silo Federated Learning", "abstract": "As IoT ecosystems continue to expand across critical sectors, they have become prominent targets for increasingly sophisticated and large-scale malware attacks. The evolving threat landscape, combined with the sensitive nature of IoT-generated data, demands detection frameworks that are both privacy-preserving and resilient to data heterogeneity. Federated Learning (FL) offers a promising solution by enabling decentralized model training without exposing raw data. However, standard FL algorithms such as FedAvg and FedProx often fall short in real-world deployments characterized by class imbalance and non-IID data distributions -- particularly in the presence of rare or disjoint malware classes. To address these challenges, we propose FedP3E (Privacy-Preserving Prototype Exchange), a novel FL framework that supports indirect cross-client representation sharing while maintaining data privacy. Each client constructs class-wise prototypes using Gaussian Mixture Models (GMMs), perturbs them with Gaussian noise, and transmits only these compact summaries to the server. The aggregated prototypes are then distributed back to clients and integrated into local training, supported by SMOTE-based augmentation to enhance representation of minority malware classes. Rather than relying solely on parameter averaging, our prototype-driven mechanism enables clients to enrich their local models with complementary structural patterns observed across the federation -- without exchanging raw data or gradients. This targeted strategy reduces the adverse impact of statistical heterogeneity with minimal communication overhead. We evaluate FedP3E on the N-BaIoT dataset under realistic cross-silo scenarios with varying degrees of data imbalance.", "categories": ["cs.AI"]}
+{"id": "2507.08597", "date": "2025-07-11", "title": "ADAPT: A Pseudo-labeling Approach to Combat Concept Drift in Malware Detection", "abstract": "Machine learning models are commonly used for malware classification; however, they suffer from performance degradation over time due to concept drift. Adapting these models to changing data distributions requires frequent updates, which rely on costly ground truth annotations. While active learning can reduce the annotation burden, leveraging unlabeled data through semi-supervised learning remains a relatively underexplored approach in the context of malware detection. In this research, we introduce \\texttt{ADAPT}, a novel pseudo-labeling semi-supervised algorithm for addressing concept drift. Our model-agnostic method can be applied to various machine learning models, including neural networks and tree-based algorithms. We conduct extensive experiments on five diverse malware detection datasets spanning Android, Windows, and PDF domains. The results demonstrate that our method consistently outperforms baseline models and competitive benchmarks. This work paves the way for more effective adaptation of machine learning models to concept drift in malware detection.", "categories": ["cs.LG"]}
+{"id": "2507.10758", "date": "2025-07-14", "title": "IoT Malware Network Traffic Detection using Deep Learning and GraphSAGE Models", "abstract": "This paper intends to detect IoT malicious attacks through deep learning models and demonstrates a comprehensive evaluation of the deep learning and graph-based models regarding malicious network traffic detection. The models particularly are based on GraphSAGE, Bidirectional encoder representations from transformers (BERT), Temporal Convolutional Network (TCN) as well as Multi-Head Attention, together with Bidirectional Long Short-Term Memory (BI-LSTM) Multi-Head Attention and BI-LSTM and LSTM models. The chosen models demonstrated great performance to model temporal patterns and detect feature significance. The observed performance are mainly due to the fact that IoT system traffic patterns are both sequential and diverse, leaving a rich set of temporal patterns for the models to learn. Experimental results showed that BERT maintained the best performance. It achieved 99.94% accuracy rate alongside high precision and recall, F1-score and AUC-ROC score of 99.99% which demonstrates its capabilities through temporal dependency capture. The Multi-Head Attention offered promising results by providing good detection capabilities with interpretable results. On the other side, the Multi-Head Attention model required significant processing time like BI-LSTM variants. The GraphSAGE model achieved good accuracy while requiring the shortest training time but yielded the lowest accuracy, precision, and F1 score compared to the other models", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2507.16952", "date": "2025-07-22", "title": "Evaluating Ensemble and Deep Learning Models for Static Malware Detection with Dimensionality Reduction Using the EMBER Dataset", "abstract": "This study investigates the effectiveness of several machine learning algorithms for static malware detection using the EMBER dataset, which contains feature representations of Portable Executable (PE) files. We evaluate eight classification models: LightGBM, XGBoost, CatBoost, Random Forest, Extra Trees, HistGradientBoosting, k-Nearest Neighbors (KNN), and TabNet, under three preprocessing settings: original feature space, Principal Component Analysis (PCA), and Linear Discriminant Analysis (LDA). The models are assessed on accuracy, precision, recall, F1 score, and AUC to examine both predictive performance and robustness. Ensemble methods, especially LightGBM and XGBoost, show the best overall performance across all configurations, with minimal sensitivity to PCA and consistent generalization. LDA improves KNN performance but significantly reduces accuracy for boosting models. TabNet, while promising in theory, underperformed under feature reduction, likely due to architectural sensitivity to input structure. The analysis is supported by detailed exploratory data analysis (EDA), including mutual information ranking, PCA or t-SNE visualizations, and outlier detection using Isolation Forest and Local Outlier Factor (LOF), which confirm the discriminatory capacity of key features in the EMBER dataset. The results suggest that boosting models remain the most reliable choice for high-dimensional static malware detection, and that dimensionality reduction should be applied selectively based on model type. This work provides a benchmark for comparing classification models and preprocessing strategies in malware detection tasks and contributes insights that can guide future system development and real-world deployment.", "categories": ["cs.AI"]}
+{"id": "2507.18313", "date": "2025-07-24", "title": "Regression-aware Continual Learning for Android Malware Detection", "abstract": "Malware evolves rapidly, forcing machine learning (ML)-based detectors to adapt continuously. With antivirus vendors processing hundreds of thousands of new samples daily, datasets can grow to billions of examples, making full retraining impractical. Continual learning (CL) has emerged as a scalable alternative, enabling incremental updates without full data access while mitigating catastrophic forgetting. In this work, we analyze a critical yet overlooked issue in this context: security regression. Unlike forgetting, which manifests as a general performance drop on previously seen data, security regression captures harmful prediction changes at the sample level, such as a malware sample that was once correctly detected but evades detection after a model update. Although often overlooked, regressions pose serious risks in security-critical applications, as the silent reintroduction of previously detected threats in the system may undermine users' trust in the whole updating process. To address this issue, we formalize and quantify security regression in CL-based malware detectors and propose a regression-aware penalty to mitigate it. Specifically, we adapt Positive Congruent Training (PCT) to the CL setting, preserving prior predictive behavior in a model-agnostic manner. Experiments on the ELSA, Tesseract, and AZ-Class datasets show that our method effectively reduces regression across different CL scenarios while maintaining strong detection performance over time.", "categories": ["cs.LG"]}
+{"id": "2507.22231", "date": "2025-07-29", "title": "Understanding Concept Drift with Deprecated Permissions in Android Malware Detection", "abstract": "Permission analysis is a widely used method for Android malware detection. It involves examining the permissions requested by an application to access sensitive data or perform potentially malicious actions. In recent years, various machine learning (ML) algorithms have been applied to Android malware detection using permission-based features and feature selection techniques, often achieving high accuracy. However, these studies have largely overlooked important factors such as protection levels and the deprecation or restriction of permissions due to updates in the Android OS -- factors that can contribute to concept drift. In this study, we investigate the impact of deprecated and restricted permissions on the performance of machine learning models. A large dataset containing 166 permissions was used, encompassing more than 70,000 malware and benign applications. Various machine learning and deep learning algorithms were employed as classifiers, along with different concept drift detection strategies. The results suggest that Android permissions are highly effective features for malware detection, with the exclusion of deprecated and restricted permissions having only a marginal impact on model performance. In some cases, such as with CNN, accuracy improved. Excluding these permissions also enhanced the detection of concept drift using a year-to-year analysis strategy. Dataset balancing further improved model performance, reduced low-accuracy instances, and enhanced concept drift detection via the Kolmogorov-Smirnov test.", "categories": ["cs.LG"]}
+{"id": "2507.22447", "date": "2025-07-30", "title": "Breaking Obfuscation: Cluster-Aware Graph with LLM-Aided Recovery for Malicious JavaScript Detection", "abstract": "With the rapid expansion of web-based applications and cloud services, malicious JavaScript code continues to pose significant threats to user privacy, system integrity, and enterprise security. But, detecting such threats remains challenging due to sophisticated code obfuscation techniques and JavaScript's inherent language characteristics, particularly its nested closure structures and syntactic flexibility. In this work, we propose DeCoda, a hybrid defense framework that combines large language model (LLM)-based deobfuscation with code graph learning: (1) We first construct a sophisticated prompt-learning pipeline with multi-stage refinement, where the LLM progressively reconstructs the original code structure from obfuscated inputs and then generates normalized Abstract Syntax Tree (AST) representations; (2) In JavaScript ASTs, dynamic typing scatters semantically similar nodes while deeply nested functions fracture scope capturing, introducing structural noise and semantic ambiguity. To address these challenges, we then propose to learn hierarchical code graph representations via a Cluster-wise Graph that synergistically integrates graph transformer network, node clustering, and node-to-cluster attention to simultaneously capture both local node-level semantics and global cluster-induced structural relationships from AST graph. Experimental results demonstrate that our method achieves F1-scores of 94.64% and 97.71% on two benchmark datasets, demonstrating absolute improvements of 10.74% and 13.85% over state-of-the-art baselines. In false-positive control evaluation at fixed FPR levels (0.0001, 0.001, 0.01), our approach delivers 4.82, 5.91, and 2.53 higher TPR respectively compared to the best-performing baseline. These results highlight the effectiveness of LLM-based deobfuscation and underscore the importance of modeling cluster-level relationships in detecting malicious code.", "categories": ["cs.LG"]}
+{"id": "2507.22772", "date": "2025-07-30", "title": "Empirical Evaluation of Concept Drift in ML-Based Android Malware Detection", "abstract": "Despite outstanding results, machine learning-based Android malware detection models struggle with concept drift, where rapidly evolving malware characteristics degrade model effectiveness. This study examines the impact of concept drift on Android malware detection, evaluating two datasets and nine machine learning and deep learning algorithms, as well as Large Language Models (LLMs). Various feature types--static, dynamic, hybrid, semantic, and image-based--were considered. The results showed that concept drift is widespread and significantly affects model performance. Factors influencing the drift include feature types, data environments, and detection methods. Balancing algorithms helped with class imbalance but did not fully address concept drift, which primarily stems from the dynamic nature of the malware landscape. No strong link was found between the type of algorithm used and concept drift, the impact was relatively minor compared to other variables since hyperparameters were not fine-tuned, and the default algorithm configurations were used. While LLMs using few-shot learning demonstrated promising detection performance, they did not fully mitigate concept drift, highlighting the need for further investigation.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2508.06734", "date": "2025-08-08", "title": "Quantifying the Generalization Gap: A New Benchmark for Out-of-Distribution Graph-Based Android Malware Classification", "abstract": "While graph-based Android malware classifiers achieve over 94% accuracy on standard benchmarks, they exhibit a significant generalization gap under distribution shift, suffering up to 45% performance degradation when encountering unseen malware variants from known families. This work systematically investigates this critical yet overlooked challenge for real-world deployment by introducing a benchmarking suite designed to simulate two prevalent scenarios: MalNet-Tiny-Common for covariate shift, and MalNet-Tiny-Distinct for domain shift. Furthermore, we identify an inherent limitation in existing benchmarks where the inputs are structure-only function call graphs, which fails to capture the latent semantic patterns necessary for robust generalization. To verify this, we construct a semantic enrichment framework that augments the original topology with function-level attributes, including lightweight metadata and LLM-based code embeddings. By providing this expanded feature set, we aim to equip future research with richer behavioral information to facilitate the development of more sophisticated detection techniques. Empirical evaluations confirm the effectiveness of our data-centric methodology, with which classification performs better under distribution shift compared to model-based approaches, and consistently further enhances robustness when used in conjunction. We release our precomputed datasets, along with an extensible implementation of our comprehensive pipeline, to lay the groundwork for building resilient malware detection systems for evolving threat environments.", "categories": ["cs.LG"]}
+{"id": "2508.10038", "date": "2025-08-10", "title": "Certifiably robust malware detectors by design", "abstract": "Malware analysis involves analyzing suspicious software to detect malicious payloads. Static malware analysis, which does not require software execution, relies increasingly on machine learning techniques to achieve scalability. Although such techniques obtain very high detection accuracy, they can be easily evaded with adversarial examples where a few modifications of the sample can dupe the detector without modifying the behavior of the software. Unlike other domains, such as computer vision, creating an adversarial example of malware without altering its functionality requires specific transformations. We propose a new model architecture for certifiably robust malware detection by design. In addition, we show that every robust detector can be decomposed into a specific structure, which can be applied to learn empirically robust malware detectors, even on fragile features. Our framework ERDALT is based on this structure. We compare and validate these approaches with machine-learning-based malware detection methods, allowing for robust detection with limited reduction of detection performance.", "categories": ["cs.AI"]}
+{"id": "2508.09652", "date": "2025-08-13", "title": "Demystifying the Role of Rule-based Detection in AI Systems for Windows Malware Detection", "abstract": "Malware detection increasingly relies on AI systems that integrate signature-based detection with machine learning. However, these components are typically developed and combined in isolation, missing opportunities to reduce data complexity and strengthen defenses against adversarial EXEmples, carefully crafted programs designed to evade detection. Hence, in this work we investigate the influence that signature-based detection exerts on model training, when they are included inside the training pipeline. Specifically, we compare models trained on a comprehensive dataset with an AI system whose machine learning component is trained solely on samples not already flagged by signatures. Our results demonstrate improved robustness to both adversarial EXEmples and temporal data drift, although this comes at the cost of a fixed lower bound on false positives, driven by suboptimal rule selection. We conclude by discussing these limitations and outlining how future research could extend AI-based malware detection to include dynamic analysis, thereby further enhancing system resilience.", "categories": ["cs.AI"]}
+{"id": "2508.09801", "date": "2025-08-13", "title": "Explainable Attention-Guided Stacked Graph Neural Networks for Malware Detection", "abstract": "Malware detection in modern computing environments demands models that are not only accurate but also interpretable and robust to evasive techniques. Graph neural networks (GNNs) have shown promise in this domain by modeling rich structural dependencies in graph-based program representations such as control flow graphs (CFGs). However, single-model approaches may suffer from limited generalization and lack interpretability, especially in high-stakes security applications. In this paper, we propose a novel stacking ensemble framework for graph-based malware detection and explanation. Our method dynamically extracts CFGs from portable executable (PE) files and encodes their basic blocks through a two-step embedding strategy. A set of diverse GNN base learners, each with a distinct message-passing mechanism, is used to capture complementary behavioral features. Their prediction outputs are aggregated by a meta-learner implemented as an attention-based multilayer perceptron, which both classifies malware instances and quantifies the contribution of each base model. To enhance explainability, we introduce an ensemble-aware post-hoc explanation technique that leverages edge-level importance scores generated by a GNN explainer and fuses them using the learned attention weights. This produces interpretable, model-agnostic explanations aligned with the final ensemble decision. Experimental results demonstrate that our framework improves classification performance while providing insightful interpretations of malware behavior.", "categories": ["cs.AI"]}
+{"id": "2508.18839", "date": "2025-08-26", "title": "DRMD: Deep Reinforcement Learning for Malware Detection under Concept Drift", "abstract": "Malware detection in real-world settings must deal with evolving threats, limited labeling budgets, and uncertain predictions. Traditional classifiers, without additional mechanisms, struggle to maintain performance under concept drift in malware domains, as their supervised learning formulation cannot optimize when to defer decisions to manual labeling and adaptation. Modern malware detection pipelines combine classifiers with monthly active learning (AL) and rejection mechanisms to mitigate the impact of concept drift. In this work, we develop a novel formulation of malware detection as a one-step Markov Decision Process and train a deep reinforcement learning (DRL) agent, simultaneously optimizing sample classification performance and rejecting high-risk samples for manual labeling. We evaluated the joint detection and drift mitigation policy learned by the DRL-based Malware Detection (DRMD) agent through time-aware evaluations on Android malware datasets subject to realistic drift requiring multi-year performance stability. The policies learned under these conditions achieve a higher Area Under Time (AUT) performance compared to standard classification approaches used in the domain, showing improved resilience to concept drift. Specifically, the DRMD agent achieved an average AUT improvement of 8.66 and 10.90 for the classification-only and classification-rejection policies, respectively. Our results demonstrate for the first time that DRL can facilitate effective malware detection and improved resiliency to concept drift in the dynamic setting of Android malware detection.", "categories": ["cs.LG"]}
+{"id": "2508.19072", "date": "2025-08-26", "title": "Attackers Strike Back? Not Anymore -- An Ensemble of RL Defenders Awakens for APT Detection", "abstract": "Advanced Persistent Threats (APTs) represent a growing menace to modern digital infrastructure. Unlike traditional cyberattacks, APTs are stealthy, adaptive, and long-lasting, often bypassing signature-based detection systems. This paper introduces a novel framework for APT detection that unites deep learning, reinforcement learning (RL), and active learning into a cohesive, adaptive defense system. Our system combines auto-encoders for latent behavioral encoding with a multi-agent ensemble of RL-based defenders, each trained to distinguish between benign and malicious process behaviors. We identify a critical challenge in existing detection systems: their static nature and inability to adapt to evolving attack strategies. To this end, our architecture includes multiple RL agents (Q-Learning, PPO, DQN, adversarial defenders), each analyzing latent vectors generated by an auto-encoder. When any agent is uncertain about its decision, the system triggers an active learning loop to simulate expert feedback, thus refining decision boundaries. An ensemble voting mechanism, weighted by each agent's performance, ensures robust final predictions.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2508.19381", "date": "2025-08-26", "title": "Towards Quantum Machine Learning for Malicious Code Analysis", "abstract": "Classical machine learning (CML) has been extensively studied for malware classification. With the emergence of quantum computing, quantum machine learning (QML) presents a paradigm-shifting opportunity to improve malware detection, though its application in this domain remains largely unexplored. In this study, we investigate two hybrid quantum-classical models -- a Quantum Multilayer Perceptron (QMLP) and a Quantum Convolutional Neural Network (QCNN), for malware classification. Both models utilize angle embedding to encode malware features into quantum states. QMLP captures complex patterns through full qubit measurement and data re-uploading, while QCNN achieves faster training via quantum convolution and pooling layers that reduce active qubits. We evaluate both models on five widely used malware datasets -- API-Graph, EMBER-Domain, EMBER-Class, AZ-Domain, and AZ-Class, across binary and multiclass classification tasks. Our results show high accuracy for binary classification -- 95-96% on API-Graph, 91-92% on AZ-Domain, and 77% on EMBER-Domain. In multiclass settings, accuracy ranges from 91.6-95.7% on API-Graph, 41.7-93.6% on AZ-Class, and 60.7-88.1% on EMBER-Class. Overall, QMLP outperforms QCNN in complex multiclass tasks, while QCNN offers improved training efficiency at the cost of reduced accuracy.", "categories": ["cs.LG"]}
+{"id": "2509.00476", "date": "2025-08-30", "title": "Cross-Domain Malware Detection via Probability-Level Fusion of Lightweight Gradient Boosting Models", "abstract": "The escalating sophistication of malware necessitates robust detection mechanisms that generalize across diverse data sources. Traditional single-dataset models struggle with cross-domain generalization and often incur high computational costs. This paper presents a novel, lightweight framework for malware detection that employs probability-level fusion across three distinct datasets: EMBER (static features), API Call Sequences (behavioral features), and CIC Obfuscated Memory (memory patterns). Our method trains individual LightGBM classifiers on each dataset, selects top predictive features to ensure efficiency, and fuses their prediction probabilities using optimized weights determined via grid search. Extensive experiments demonstrate that our fusion approach achieves a macro F1-score of 0.823 on a cross-domain validation set, significantly outperforming individual models and providing superior generalization. The framework maintains low computational overhead, making it suitable for real-time deployment, and all code and data are provided for full reproducibility.", "categories": ["cs.AI"]}
+{"id": "2509.02113", "date": "2025-09-02", "title": "HiGraph: A Large-Scale Hierarchical Graph Dataset for Malware Analysis", "abstract": "The advancement of graph-based malware analysis is critically limited by the absence of large-scale datasets that capture the inherent hierarchical structure of software. Existing methods often oversimplify programs into single level graphs, failing to model the crucial semantic relationship between high-level functional interactions and low-level instruction logic. To bridge this gap, we introduce \\dataset, the largest public hierarchical graph dataset for malware analysis, comprising over \\textbf{200M} Control Flow Graphs (CFGs) nested within \\textbf{595K} Function Call Graphs (FCGs). This two-level representation preserves structural semantics essential for building robust detectors resilient to code obfuscation and malware evolution. We demonstrate HiGraph's utility through a large-scale analysis that reveals distinct structural properties of benign and malicious software, establishing it as a foundational benchmark for the community. The dataset and tools are publicly available at https://higraph.org.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2509.06548", "date": "2025-09-08", "title": "Signal-Based Malware Classification Using 1D CNNs", "abstract": "Malware classification is a contemporary and ongoing challenge in cyber-security: modern obfuscation techniques are able to evade traditional static analysis, while dynamic analysis is too resource intensive to be deployed at a large scale. One prominent line of research addresses these limitations by converting malware binaries into 2D images by heuristically reshaping them into a 2D grid before resizing using Lanczos resampling. These images can then be classified based on their textural information using computer vision approaches. While this approach can detect obfuscated malware more effectively than static analysis, the process of converting files into 2D images results in significant information loss due to both quantisation noise, caused by rounding to integer pixel values, and the introduction of 2D dependencies which do not exist in the original data. This loss of signal limits the classification performance of the downstream model. This work addresses these weaknesses by instead resizing the files into 1D signals which avoids the need for heuristic reshaping, and additionally these signals do not suffer from quantisation noise due to being stored in a floating-point format. It is shown that existing 2D CNN architectures can be readily adapted to classify these 1D signals for improved performance. Furthermore, a bespoke 1D convolutional neural network, based on the ResNet architecture and squeeze-and-excitation layers, was developed to classify these signals and evaluated on the MalNet dataset. It was found to achieve state-of-the-art performance on binary, type, and family level classification with F1 scores of 0.874, 0.503, and 0.507, respectively, paving the way for future models to operate on the proposed signal modality.", "categories": ["cs.AI", "cs.CV", "cs.LG"]}
+{"id": "2509.10838", "date": "2025-09-13", "title": "A Comparison of Selected Image Transformation Techniques for Malware Classification", "abstract": "Recently, a considerable amount of malware research has focused on the use of powerful image-based machine learning techniques, which generally yield impressive results. However, before image-based techniques can be applied to malware, the samples must be converted to images, and there is no generally-accepted approach for doing so. The malware-to-image conversion strategies found in the literature often appear to be ad hoc, with little or no effort made to take into account properties of executable files. In this paper, we experiment with eight distinct malware-to-image conversion techniques, and for each, we test a variety of learning models. We find that several of these image conversion techniques perform similarly across a range of learning models, in spite of the image conversion processes being quite different. These results suggest that the effectiveness of image-based malware classification techniques may depend more on the inherent strengths of image analysis techniques, as opposed to the precise details of the image conversion strategy.", "categories": ["cs.LG"]}
+{"id": "2509.14335", "date": "2025-09-17", "title": "Beyond Classification: Evaluating LLMs for Fine-Grained Automatic Malware Behavior Auditing", "abstract": "Automated malware classification has achieved strong detection performance. Yet, malware behavior auditing seeks causal and verifiable explanations of malicious activities -- essential not only to reveal what malware does but also to substantiate such claims with evidence. This task is challenging, as adversarial intent is often hidden within complex, framework-heavy applications, making manual auditing slow and costly. Large Language Models (LLMs) could help address this gap, but their auditing potential remains largely unexplored due to three limitations: (1) scarce fine-grained annotations for fair assessment; (2) abundant benign code obscuring malicious signals; and (3) unverifiable, hallucination-prone outputs undermining attribution credibility. To close this gap, we introduce MalEval, a comprehensive framework for fine-grained Android malware auditing, designed to evaluate how effectively LLMs support auditing under real-world constraints. MalEval provides expert-verified reports and an updated sensitive API list to mitigate ground truth scarcity and reduce noise via static reachability analysis. Function-level structural representations serve as intermediate attribution units for verifiable evaluation. Building on this, we define four analyst-aligned tasks -- function prioritization, evidence attribution, behavior synthesis, and sample discrimination -- together with domain-specific metrics and a unified workload-oriented score. We evaluate seven widely used LLMs on a curated dataset of recent malware and misclassified benign apps, offering the first systematic assessment of their auditing capabilities. MalEval reveals both promising potential and critical limitations across audit stages, providing a reproducible benchmark and foundation for future research on LLM-enhanced malware behavior auditing. MalEval is publicly available at https://github.com/ZhengXR930/MalEval.git", "categories": ["cs.AI"]}
+{"id": "2509.14519", "date": "2025-09-18", "title": "BEACON: Behavioral Malware Classification with Large Language Model Embeddings and Deep Learning", "abstract": "Malware is becoming increasingly complex and widespread, making it essential to develop more effective and timely detection methods. Traditional static analysis often fails to defend against modern threats that employ code obfuscation, polymorphism, and other evasion techniques. In contrast, behavioral malware detection, which monitors runtime activities, provides a more reliable and context-aware solution. In this work, we propose BEACON, a novel deep learning framework that leverages large language models (LLMs) to generate dense, contextual embeddings from raw sandbox-generated behavior reports. These embeddings capture semantic and structural patterns of each sample and are processed by a one-dimensional convolutional neural network (1D CNN) for multi-class malware classification. Evaluated on the Avast-CTU Public CAPE Dataset, our framework consistently outperforms existing methods, highlighting the effectiveness of LLM-based behavioral embeddings and the overall design of BEACON for robust malware classification.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2510.02391", "date": "2025-09-30", "title": "LLM-Generated Samples for Android Malware Detection", "abstract": "Android malware continues to evolve through obfuscation and polymorphism, posing challenges for both signature-based defenses and machine learning models trained on limited and imbalanced datasets. Synthetic data has been proposed as a remedy for scarcity, yet the role of large language models (LLMs) in generating effective malware data for detection tasks remains underexplored. In this study, we fine-tune GPT-4.1-mini to produce structured records for three malware families: BankBot, Locker/SLocker, and Airpush/StopSMS, using the KronoDroid dataset. After addressing generation inconsistencies with prompt engineering and post-processing, we evaluate multiple classifiers under three settings: training with real data only, real-plus-synthetic data, and synthetic data alone. Results show that real-only training achieves near perfect detection, while augmentation with synthetic data preserves high performance with only minor degradations. In contrast, synthetic-only training produces mixed outcomes, with effectiveness varying across malware families and fine-tuning strategies. These findings suggest that LLM-generated malware can enhance scarce datasets without compromising detection accuracy, but remains insufficient as a standalone training source.", "categories": ["cs.LG"]}
+{"id": "2510.01676", "date": "2025-10-02", "title": "Evaluating the Robustness of a Production Malware Detection System to Transferable Adversarial Attacks", "abstract": "As deep learning models become widely deployed as components within larger production systems, their individual shortcomings can create system-level vulnerabilities with real-world impact. This paper studies how adversarial attacks targeting an ML component can degrade or bypass an entire production-grade malware detection system, performing a case study analysis of Gmail's pipeline where file-type identification relies on a ML model. The malware detection pipeline in use by Gmail contains a machine learning model that routes each potential malware sample to a specialized malware classifier to improve accuracy and performance. This model, called Magika, has been open sourced. By designing adversarial examples that fool Magika, we can cause the production malware service to incorrectly route malware to an unsuitable malware detector thereby increasing our chance of evading detection. Specifically, by changing just 13 bytes of a malware sample, we can successfully evade Magika in 90% of cases and thereby allow us to send malware files over Gmail. We then turn our attention to defenses, and develop an approach to mitigate the severity of these types of attacks. For our defended production model, a highly resourced adversary requires 50 bytes to achieve just a 20% attack success rate. We implement this defense, and, thanks to a collaboration with Google engineers, it has already been deployed in production for the Gmail classifier.", "categories": ["cs.LG"]}
+{"id": "2510.12811", "date": "2025-10-07", "title": "Applying Graph Analysis for Unsupervised Fast Malware Fingerprinting", "abstract": "Malware proliferation is increasing at a tremendous rate, with hundreds of thousands of new samples identified daily. Manual investigation of such a vast amount of malware is an unrealistic, time-consuming, and overwhelming task. To cope with this volume, there is a clear need to develop specialized techniques and efficient tools for preliminary filtering that can group malware based on semantic similarity. In this paper, we propose TrapNet, a novel, scalable, and unsupervised framework for malware fingerprinting and grouping. TrapNet employs graph community detection techniques for malware fingerprinting and family attribution based on static analysis, as follows: (1) TrapNet detects packed binaries and unpacks them using known generic packer tools. (2) From each malware sample, it generates a digest that captures the underlying semantics. Since the digest must be dense, efficient, and suitable for similarity checking, we designed FloatHash (FH), a novel numerical fuzzy hashing technique that produces a short real-valued vector summarizing the underlying assembly items and their order. FH is based on applying Principal Component Analysis (PCA) to ordered assembly items (e.g., opcodes, function calls) extracted from the malware's assembly code. (3) Representing malware with short numerical vectors enables high-performance, large-scale similarity computation, which allows TrapNet to build a malware similarity network. (4) Finally, TrapNet employs state-of-the-art community detection algorithms to identify dense communities, which represent groups of malware with similar semantics. Our extensive evaluation of TrapNet demonstrates its effectiveness in terms of the coverage and purity of the detected communities, while also highlighting its runtime efficiency, which outperforms other state-of-the-art solutions.", "categories": ["cs.LG"]}
+{"id": "2510.06803", "date": "2025-10-08", "title": "Quantum Computing Methods for Malware Detection", "abstract": "In this paper, we explore the potential of quantum computing in enhancing malware detection through the application of Quantum Machine Learning (QML). Our main objective is to investigate the performance of the Quantum Support Vector Machine (QSVM) algorithm compared to SVM. A publicly available dataset containing raw binaries of Portable Executable (PE) files was used for the classification. The QSVM algorithm, incorporating quantum kernels through different feature maps, was implemented and evaluated on a local simulator within the Qiskit SDK and IBM quantum computers. Experimental results from simulators and quantum hardware provide insights into the behavior and performance of quantum computers, especially in handling large-scale computations for malware detection tasks. The work summarizes the practical experience with using quantum hardware via the Qiskit interfaces. We describe in detail the critical issues encountered, as well as the fixes that had to be developed and applied to the base code of the Qiskit Machine Learning library. These issues include missing transpilation of the circuits submitted to IBM Quantum systems and exceeding the maximum job size limit due to the submission of all the circuits in one job.", "categories": ["cs.LG"]}
+{"id": "2510.09984", "date": "2025-10-11", "title": "Learning Joint Embeddings of Function and Process Call Graphs for Malware Detection", "abstract": "Software systems can be represented as graphs, capturing dependencies among functions and processes. An interesting aspect of software systems is that they can be represented as different types of graphs, depending on the extraction goals and priorities. For example, function calls within the software can be captured to create function call graphs, which highlight the relationships between functions and their dependencies. Alternatively, the processes spawned by the software can be modeled to generate process interaction graphs, which focus on runtime behavior and inter-process communication. While these graph representations are related, each captures a distinct perspective of the system, providing complementary insights into its structure and operation. While previous studies have leveraged graph neural networks (GNNs) to analyze software behaviors, most of this work has focused on a single type of graph representation. The joint modeling of both function call graphs and process interaction graphs remains largely underexplored, leaving opportunities for deeper, multi-perspective analysis of software systems. This paper presents a pipeline for constructing and training Function Call Graphs (FCGs) and Process Call Graphs (PCGs) and learning joint embeddings. We demonstrate that joint embeddings outperform a single-graph model. In this paper, we propose GeminiNet, a unified neural network approach that learns joint embeddings from both FCGs and PCGs. We construct a new dataset of 635 Windows executables (318 malicious and 317 benign), extracting FCGs via Ghidra and PCGs via Any.Run sandbox. GeminiNet employs dual graph convolutional branches with an adaptive gating mechanism that balances contributions from static and dynamic views.", "categories": ["cs.LG"]}
+{"id": "2510.12310", "date": "2025-10-14", "title": "DeepTrust: Multi-Step Classification through Dissimilar Adversarial Representations for Robust Android Malware Detection", "abstract": "Over the last decade, machine learning has been extensively applied to identify malicious Android applications. However, such approaches remain vulnerable against adversarial examples, i.e., examples that are subtly manipulated to fool a machine learning model into making incorrect predictions. This research presents DeepTrust, a novel metaheuristic that arranges flexible classifiers, like deep neural networks, into an ordered sequence where the final decision is made by a single internal model based on conditions activated in cascade. In the Robust Android Malware Detection competition at the 2025 IEEE Conference SaTML, DeepTrust secured the first place and achieved state-of-the-art results, outperforming the next-best competitor by up to 266% under feature-space evasion attacks. This is accomplished while maintaining the highest detection rate on non-adversarial malware and a false positive rate below 1%. The method's efficacy stems from maximizing the divergence of the learned representations among the internal models. By using classifiers inducing fundamentally dissimilar embeddings of the data, the decision space becomes unpredictable for an attacker. This frustrates the iterative perturbation process inherent to evasion attacks, enhancing system robustness without compromising accuracy on clean examples.", "categories": ["cs.LG"]}
+{"id": "2510.14344", "date": "2025-10-16", "title": "BinCtx: Multi-Modal Representation Learning for Robust Android App Behavior Detection", "abstract": "Mobile app markets host millions of apps, yet undesired behaviors (e.g., disruptive ads, illegal redirection, payment deception) remain hard to catch because they often do not rely on permission-protected APIs and can be easily camouflaged via UI or metadata edits. We present BINCTX, a learning approach that builds multi-modal representations of an app from (i) a global bytecode-as-image view that captures code-level semantics and family-style patterns, (ii) a contextual view (manifested actions, components, declared permissions, URL/IP constants) indicating how behaviors are triggered, and (iii) a third-party-library usage view summarizing invocation frequencies along inter-component call paths. The three views are embedded and fused to train a contextual-aware classifier. On real-world malware and benign apps, BINCTX attains a macro F1 of 94.73%, outperforming strong baselines by at least 14.92%. It remains robust under commercial obfuscation (F1 84% post-obfuscation) and is more resistant to adversarial samples than state-of-the-art bytecode-only systems.", "categories": ["cs.AI"]}
+{"id": "2510.21957", "date": "2025-10-24", "title": "Towards Low-Latency and Adaptive Ransomware Detection Using Contrastive Learning", "abstract": "Ransomware has become a critical threat to cybersecurity due to its rapid evolution, the necessity for early detection, and growing diversity, posing significant challenges to traditional detection methods. While AI-based approaches had been proposed by prior works to assist ransomware detection, existing methods suffer from three major limitations, ad-hoc feature dependencies, delayed response, and limited adaptability to unseen variants. In this paper, we propose a framework that integrates self-supervised contrastive learning with neural architecture search (NAS) to address these challenges. Specifically, this paper offers three important contributions. (1) We design a contrastive learning framework that incorporates hardware performance counters (HPC) to analyze the runtime behavior of target ransomware. (2) We introduce a customized loss function that encourages early-stage detection of malicious activity, and significantly reduces the detection latency. (3) We deploy a neural architecture search (NAS) framework to automatically construct adaptive model architectures, allowing the detector to flexibly align with unseen ransomware variants. Experimental results show that our proposed method achieves significant improvements in both detection accuracy (up to 16.1%) and response time (up to 6x) compared to existing approaches while maintaining robustness under evasive attacks.", "categories": ["cs.AI"]}
+{"id": "2510.25470", "date": "2025-10-29", "title": "An In-Depth Analysis of Cyber Attacks in Secured Platforms", "abstract": "There is an increase in global malware threats. To address this, an encryption-type ransomware has been introduced on the Android operating system. The challenges associated with malicious threats in phone use have become a pressing issue in mobile communication, disrupting user experiences and posing significant privacy threats. This study surveys commonly used machine learning techniques for detecting malicious threats in phones and examines their performance. The majority of past research focuses on customer feedback and reviews, with concerns that people might create false reviews to promote or devalue products and services for personal gain. Hence, the development of techniques for detecting malicious threats using machine learning has been a key focus. This paper presents a comprehensive comparative study of current research on the issue of malicious threats and methods for tackling these challenges. Nevertheless, a huge amount of information is required by these methods, presenting a challenge for developing robust, specialized automated anti-malware systems. This research describes the Android Applications dataset, and the accuracy of the techniques is measured using the accuracy levels of the metrics employed in this study.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2511.00336", "date": "2025-11-01", "title": "Split Learning-Enabled Framework for Secure and Light-weight Internet of Medical Things Systems", "abstract": "The rapid growth of Internet of Medical Things (IoMT) devices has resulted in significant security risks, particularly the risk of malware attacks on resource-constrained devices. Conventional deep learning methods are impractical due to resource limitations, while Federated Learning (FL) suffers from high communication overhead and vulnerability to non-IID (heterogeneous) data. In this paper, we propose a split learning (SL) based framework for IoT malware detection through image-based classification. By dividing the neural network training between the clients and an edge server, the framework reduces computational burden on resource-constrained clients while ensuring data privacy. We formulate a joint optimization problem that balances computation cost and communication efficiency by using a game-theoretic approach for attaining better training performance. Experimental evaluations show that the proposed framework outperforms popular FL methods in terms of accuracy (+6.35%), F1-score (+5.03%), high convergence speed (+14.96%), and less resource consumption (33.83%). These results establish the potential of SL as a scalable and secure paradigm for next-generation IoT security.", "categories": ["cs.LG"]}
+{"id": "2511.00342", "date": "2025-11-01", "title": "MH-1M: A 1.34 Million-Sample Comprehensive Multi-Feature Android Malware Dataset for Machine Learning, Deep Learning, Large Language Models, and Threat Intelligence Research", "abstract": "We present MH-1M, one of the most comprehensive and up-to-date datasets for advanced Android malware research. The dataset comprises 1,340,515 applications, encompassing a wide range of features and extensive metadata. To ensure accurate malware classification, we employ the VirusTotal API, integrating multiple detection engines for comprehensive and reliable assessment. Our GitHub, Figshare, and Harvard Dataverse repositories provide open access to the processed dataset and its extensive supplementary metadata, totaling more than 400 GB of data and including the outputs of the feature extraction pipeline as well as the corresponding VirusTotal reports. Our findings underscore the MH-1M dataset's invaluable role in understanding the evolving landscape of malware.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2511.00894", "date": "2025-11-02", "title": "Android Malware Detection: A Machine Leaning Approach", "abstract": "This study examines machine learning techniques like Decision Trees, Support Vector Machines, Logistic Regression, Neural Networks, and ensemble methods to detect Android malware. The study evaluates these models on a dataset of Android applications and analyzes their accuracy, efficiency, and real-world applicability. Key findings show that ensemble methods demonstrate superior performance, but there are trade-offs between model interpretability, efficiency, and accuracy. Given its increasing threat, the insights guide future research and practical use of ML to combat Android malware.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2511.01583", "date": "2025-11-03", "title": "Federated Cyber Defense: Privacy-Preserving Ransomware Detection Across Distributed Systems", "abstract": "Detecting malware, especially ransomware, is essential to securing today's interconnected ecosystems, including cloud storage, enterprise file-sharing, and database services. Training high-performing artificial intelligence (AI) detectors requires diverse datasets, which are often distributed across multiple organizations, making centralization necessary. However, centralized learning is often impractical due to security, privacy regulations, data ownership issues, and legal barriers to cross-organizational sharing. Compounding this challenge, ransomware evolves rapidly, demanding models that are both robust and adaptable. In this paper, we evaluate Federated Learning (FL) using the Sherpa.ai FL platform, which enables multiple organizations to collaboratively train a ransomware detection model while keeping raw data local and secure. This paradigm is particularly relevant for cybersecurity companies (including both software and hardware vendors) that deploy ransomware detection or firewall systems across millions of endpoints. In such environments, data cannot be transferred outside the customer's device due to strict security, privacy, or regulatory constraints. Although FL applies broadly to malware threats, we validate the approach using the Ransomware Storage Access Patterns (RanSAP) dataset. Our experiments demonstrate that FL improves ransomware detection accuracy by a relative 9% over server-local models and achieves performance comparable to centralized training. These results indicate that FL offers a scalable, high-performing, and privacy-preserving framework for proactive ransomware detection across organizational and regulatory boundaries.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2511.03201", "date": "2025-11-05", "title": "A Quantized VAE-MLP Botnet Detection Model: A Systematic Evaluation of Quantization-Aware Training and Post-Training Quantization Strategies", "abstract": "In an effort to counter the increasing IoT botnet-based attacks, state-of-the-art deep learning methods have been proposed and have achieved impressive detection accuracy. However, their computational intensity restricts deployment on resource-constrained IoT devices, creating a critical need for lightweight detection models. A common solution to this challenge is model compression via quantization. This study proposes a VAE-MLP model framework where an MLP-based classifier is trained on 8-dimensional latent vectors derived from the high-dimensional train data using the encoder component of a pretrained variational autoencoder (VAE). Two widely used quantization strategies--Quantization-Aware Training (QAT) and Post-Training Quantization (PTQ)--are then systematically evaluated in terms of their impact on detection performance, storage efficiency, and inference latency using two benchmark IoT botnet datasets--N-BaIoT and CICIoT2022. The results revealed that, with respect to detection accuracy, the QAT strategy experienced a more noticeable decline,whereas PTQ incurred only a marginal reduction compared to the original unquantized model. Furthermore, PTQ yielded a 6x speedup and 21x reduction in size, while QAT achieved a 3x speedup and 24x compression, demonstrating the practicality of quantization for device-level IoT botnet detection.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2511.11439", "date": "2025-11-14", "title": "Retrofit: Continual Learning with Controlled Forgetting for Binary Security Detection and Analysis", "abstract": "Binary security has increasingly relied on deep learning to reason about malware behavior and program semantics. However, the performance often degrades as threat landscapes evolve and code representations shift. While continual learning (CL) offers a natural solution through sequential updates, most existing approaches rely on data replay or unconstrained updates, limiting their applicability and effectiveness in data-sensitive security environments. We propose RETROFIT, which regulates knowledge retention and adaptation with controlled forgetting at each update, without requiring historical data. Our key idea is to consolidate previously trained and newly fine-tuned models, serving as teachers of legacy and emergent knowledge, through retrospective-free parameter merging. Forgetting control is achieved by 1) constraining parameter changes to low-rank and sparse subspaces for approximate orthogonality, and 2) employing a confidence-guided arbitration mechanism to dynamically aggregate knowledge from both teachers. Our evaluation on two representative applications demonstrates that RETROFIT consistently mitigates forgetting while maintaining adaptability. In malware detection under temporal drift, it substantially improves the retention score, from 20.2% to 38.6% over CL baselines, and exceeds the oracle upper bound on new data. In binary summarization across decompilation levels, where analyzing stripped binaries is especially challenging, RETROFIT achieves over 2x the BLEU score of transfer learning used in prior work and surpasses all baselines in cross-representation generalization.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2511.12827", "date": "2025-11-16", "title": "Efficient Adversarial Malware Defense via Trust-Based Raw Override and Confidence-Adaptive Bit-Depth Reduction", "abstract": "The deployment of robust malware detection systems in big data environments requires careful consideration of both security effectiveness and computational efficiency. While recent advances in adversarial defenses have demonstrated strong robustness improvements, they often introduce computational overhead ranging from 4x to 22x, which presents significant challenges for production systems processing millions of samples daily. In this work, we propose a novel framework that combines Trust-Raw Override (TRO) with Confidence-Adaptive Bit-Depth Reduction (CABDR) to explicitly optimize the trade-off between adversarial robustness and computational efficiency. Our approach leverages adaptive confidence-based mechanisms to selectively apply defensive measures, achieving 1.76x computational overhead - a 2.3x improvement over state-of-the-art smoothing defenses. Through comprehensive evaluation on the EMBER v2 dataset comprising 800K samples, we demonstrate that our framework maintains 91 percent clean accuracy while reducing attack success rates to 31-37 percent across multiple attack types, with particularly strong performance against optimization-based attacks such as C and W (48.8 percent reduction). The framework achieves throughput of up to 1.26 million samples per second (measured on pre-extracted EMBER features with no runtime feature extraction), validated across 72 production configurations with statistical significance (5 independent runs, 95 percent confidence intervals, p less than 0.01). Our results suggest that practical adversarial robustness in production environments requires explicit optimization of the efficiency-robustness trade-off, providing a viable path for organizations to deploy robust defenses without prohibitive infrastructure costs.", "categories": ["cs.LG"]}
+{"id": "2511.13333", "date": "2025-11-17", "title": "AutoMalDesc: Large-Scale Script Analysis for Cyber Threat Research", "abstract": "Generating thorough natural language explanations for threat detections remains an open problem in cybersecurity research, despite significant advances in automated malware detection systems. In this work, we present AutoMalDesc, an automated static analysis summarization framework that, following initial training on a small set of expert-curated examples, operates independently at scale. This approach leverages an iterative self-paced learning pipeline to progressively enhance output quality through synthetic data generation and validation cycles, eliminating the need for extensive manual data annotation. Evaluation across 3,600 diverse samples in five scripting languages demonstrates statistically significant improvements between iterations, showing consistent gains in both summary quality and classification accuracy. Our comprehensive validation approach combines quantitative metrics based on established malware labels with qualitative assessment from both human experts and LLM-based judges, confirming both technical precision and linguistic coherence of generated summaries. To facilitate reproducibility and advance research in this domain, we publish our complete dataset of more than 100K script samples, including annotated seed (0.9K) and test (3.6K) datasets, along with our methodology and evaluation framework.", "categories": ["cs.AI", "cs.CL", "cs.LG"]}
+{"id": "2511.13808", "date": "2025-11-17", "title": "Zipf-Gramming: Scaling Byte N-Grams Up to Production Sized Malware Corpora", "abstract": "A classifier using byte n-grams as features is the only approach we have found fast enough to meet requirements in size (sub 2 MB), speed (multiple GB/s), and latency (sub 10 ms) for deployment in numerous malware detection scenarios. However, we've consistently found that 6-8 grams achieve the best accuracy on our production deployments but have been unable to deploy regularly updated models due to the high cost of finding the top-k most frequent n-grams over terabytes of executable programs. Because the Zipfian distribution well models the distribution of n-grams, we exploit its properties to develop a new top-k n-gram extractor that is up to $35\\times$ faster than the previous best alternative. Using our new Zipf-Gramming algorithm, we are able to scale up our production training set and obtain up to 30\\% improvement in AUC at detecting new malware. We show theoretically and empirically that our approach will select the top-k items with little error and the interplay between theory and engineering required to achieve these results.", "categories": ["cs.LG"]}
+{"id": "2511.19649", "date": "2025-11-24", "title": "Synthetic Data: AI's New Weapon Against Android Malware", "abstract": "The ever-increasing number of Android devices and the accelerated evolution of malware, reaching over 35 million samples by 2024, highlight the critical importance of effective detection methods. Attackers are now using Artificial Intelligence to create sophisticated malware variations that can easily evade traditional detection techniques. Although machine learning has shown promise in malware classification, its success relies heavily on the availability of up-to-date, high-quality datasets. The scarcity and high cost of obtaining and labeling real malware samples presents significant challenges in developing robust detection models. In this paper, we propose MalSynGen, a Malware Synthetic Data Generation methodology that uses a conditional Generative Adversarial Network (cGAN) to generate synthetic tabular data. This data preserves the statistical properties of real-world data and improves the performance of Android malware classifiers. We evaluated the effectiveness of this approach using various datasets and metrics that assess the fidelity of the generated data, its utility in classification, and the computational efficiency of the process. Our experiments demonstrate that MalSynGen can generalize across different datasets, providing a viable solution to address the issues of obsolescence and low quality data in malware detection.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2511.19654", "date": "2025-11-24", "title": "Accuracy and Efficiency Trade-Offs in LLM-Based Malware Detection and Explanation: A Comparative Study of Parameter Tuning vs. Full Fine-Tuning", "abstract": "This study examines whether Low-Rank Adaptation (LoRA) fine-tuned Large Language Models (LLMs) can approximate the performance of fully fine-tuned models in generating human-interpretable decisions and explanations for malware classification. Achieving trustworthy malware detection, particularly when LLMs are involved, remains a significant challenge. We developed an evaluation framework using Bilingual Evaluation Understudy (BLEU), Recall-Oriented Understudy for Gisting Evaluation (ROUGE), and Semantic Similarity Metrics to benchmark explanation quality across five LoRA configurations and a fully fine-tuned baseline. Results indicate that full fine-tuning achieves the highest overall scores, with BLEU and ROUGE improvements of up to 10% over LoRA variants. However, mid-range LoRA models deliver competitive performance exceeding full fine-tuning on two metrics while reducing model size by approximately 81% and training time by over 80% on a LoRA model with 15.5% trainable parameters. These findings demonstrate that LoRA offers a practical balance of interpretability and resource efficiency, enabling deployment in resource-constrained environments without sacrificing explanation quality. By providing feature-driven natural language explanations for malware classifications, this approach enhances transparency, analyst confidence, and operational scalability in malware detection systems.", "categories": ["cs.AI"]}
+{"id": "2511.22095", "date": "2025-11-27", "title": "Binary-30K: A Heterogeneous Dataset for Deep Learning in Binary Analysis and Malware Detection", "abstract": "Deep learning research for binary analysis faces a critical infrastructure gap. Today, existing datasets target single platforms, require specialized tooling, or provide only hand-engineered features incompatible with modern neural architectures; no single dataset supports accessible research and pedagogy on realistic use cases. To solve this, we introduce Binary-30K, the first heterogeneous binary dataset designed for sequence-based models like transformers. Critically, Binary-30K covers Windows, Linux, macOS, and Android across 15+ CPU architectures. With 29,793 binaries and approximately 26.93% malware representation, Binary-30K enables research on platform-invariant detection, cross-target transfer learning, and long-context binary understanding. The dataset provides pre-computed byte-level BPE tokenization alongside comprehensive structural metadata, supporting both sequence modeling and structure-aware approaches. Platform-first stratified sampling ensures representative coverage across operating systems and architectures, while distribution via Hugging Face with official train/validation/test splits enables reproducible benchmarking. The dataset is publicly available at https://huggingface.co/datasets/mjbommar/binary-30k, providing an accessible resource for researchers, practitioners, and students alike.", "categories": ["cs.AI"]}
+{"id": "2511.23198", "date": "2025-11-28", "title": "Clustering Malware at Scale: A First Full-Benchmark Study", "abstract": "Recent years have shown that malware attacks still happen with high frequency. Malware experts seek to categorize and classify incoming samples to confirm their trustworthiness or prove their maliciousness. One of the ways in which groups of malware samples can be identified is through malware clustering. Despite the efforts of the community, malware clustering which incorporates benign samples has been under-explored. Moreover, despite the availability of larger public benchmark malware datasets, malware clustering studies have avoided fully utilizing these datasets in their experiments, often resorting to small datasets with only a few families. Additionally, the current state-of-the-art solutions for malware clustering remain unclear. In our study, we evaluate malware clustering quality and establish the state-of-the-art on Bodmas and Ember - two large public benchmark malware datasets. Ours is the first study of malware clustering performed on whole malware benchmark datasets. Additionally, we extend the malware clustering task by incorporating benign samples. Our results indicate that incorporating benign samples does not significantly degrade clustering quality. We find that there are differences in the quality of the created clusters between Ember and Bodmas, as well as a private industry dataset. Contrary to popular opinion, our top clustering performers are K-Means and BIRCH, with DBSCAN and HAC falling behind.", "categories": ["cs.LG"]}
+{"id": "2512.03462", "date": "2025-11-30", "title": "A Hybrid Deep Learning and Anomaly Detection Framework for Real-Time Malicious URL Classification", "abstract": "Malicious URLs remain a primary vector for phishing, malware, and cyberthreats. This study proposes a hybrid deep learning framework combining \\texttt{HashingVectorizer} n-gram analysis, SMOTE balancing, Isolation Forest anomaly filtering, and a lightweight neural network classifier for real-time URL classification. The multi-stage pipeline processes URLs from open-source repositories with statistical features (length, dot count, entropy), achieving $O(NL + EBdh)$ training complexity and a 20\\,ms prediction latency. Empirical evaluation yields 96.4\\% accuracy, 95.4\\% F1-score, and 97.3\\% ROC-AUC, outperforming CNN (94.8\\%) and SVM baselines with a $50\\!\\times$--$100\\!\\times$ speedup (Table~\\ref{tab:comp-complexity}). A multilingual Tkinter GUI (Arabic/English/French) enables real-time threat assessment with clipboard integration. The framework demonstrates superior scalability and resilience against obfuscated URL patterns.", "categories": ["cs.LG"]}
+{"id": "2512.04338", "date": "2025-12-03", "title": "One Detector Fits All: Robust and Adaptive Detection of Malicious Packages from PyPI to Enterprises", "abstract": "The rise of supply chain attacks via malicious Python packages demands robust detection solutions. Current approaches, however, overlook two critical challenges: robustness against adversarial source code transformations and adaptability to the varying false positive rate (FPR) requirements of different actors, from repository maintainers (requiring low FPR) to enterprise security teams (higher FPR tolerance). We introduce a robust detector capable of seamless integration into both public repositories like PyPI and enterprise ecosystems. To ensure robustness, we propose a novel methodology for generating adversarial packages using fine-grained code obfuscation. Combining these with adversarial training (AT) enhances detector robustness by 2.5x. We comprehensively evaluate AT effectiveness by testing our detector against 122,398 packages collected daily from PyPI over 80 days, showing that AT needs careful application: it makes the detector more robust to obfuscations and allows finding 10% more obfuscated packages, but slightly decreases performance on non-obfuscated packages. We demonstrate production adaptability of our detector via two case studies: (i) one for PyPI maintainers (tuned at 0.1% FPR) and (ii) one for enterprise teams (tuned at 10% FPR). In the former, we analyze 91,949 packages collected from PyPI over 37 days, achieving a daily detection rate of 2.48 malicious packages with only 2.18 false positives. In the latter, we analyze 1,596 packages adopted by a multinational software company, obtaining only 1.24 false positives daily. These results show that our detector can be seamlessly integrated into both public repositories like PyPI and enterprise ecosystems, ensuring a very low time budget of a few minutes to review the false positives. Overall, we uncovered 346 malicious packages, now reported to the community.", "categories": ["cs.LG"]}
+{"id": "2512.05288", "date": "2025-12-04", "title": "Beyond Detection: A Comprehensive Benchmark and Study on Representation Learning for Fine-Grained Webshell Family Classification", "abstract": "Malicious WebShells pose a significant and evolving threat by compromising critical digital infrastructures and endangering public services in sectors such as healthcare and finance. While the research community has made significant progress in WebShell detection (i.e., distinguishing malicious samples from benign ones), we argue that it is time to transition from passive detection to in-depth analysis and proactive defense. One promising direction is the automation of WebShell family classification, which involves identifying the specific malware lineage in order to understand an adversary's tactics and enable a precise, rapid response. This crucial task, however, remains a largely unexplored area that currently relies on slow, manual expert analysis. To address this gap, we present the first systematic study to automate WebShell family classification. Our method begins with extracting dynamic function call traces to capture inherent behaviors that are resistant to common encryption and obfuscation. To enhance the scale and diversity of our dataset for a more stable evaluation, we augment these real-world traces with new variants synthesized by Large Language Models. These augmented traces are then abstracted into sequences, graphs, and trees, providing a foundation to benchmark a comprehensive suite of representation methods. Our evaluation spans classic sequence-based embeddings (CBOW, GloVe), transformers (BERT, SimCSE), and a range of structure-aware algorithms, including Graph Kernels, Graph Edit Distance, Graph2Vec, and various Graph Neural Networks. Through extensive experiments on four real-world, family-annotated datasets under both supervised and unsupervised settings, we establish a robust baseline and provide practical insights into the most effective combinations of data abstractions, representation models, and learning paradigms for this challenge.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2512.09539", "date": "2025-12-10", "title": "Comparative Analysis of Hash-based Malware Clustering via K-Means", "abstract": "With the adoption of multiple digital devices in everyday life, the cyber-attack surface has increased. Adversaries are continuously exploring new avenues to exploit them and deploy malware. On the other hand, detection approaches typically employ hashing-based algorithms such as SSDeep, TLSH, and IMPHash to capture structural and behavioural similarities among binaries. This work focuses on the analysis and evaluation of these techniques for clustering malware samples using the K-means algorithm. More specifically, we experimented with established malware families and traits and found that TLSH and IMPHash produce more distinct, semantically meaningful clusters, whereas SSDeep is more efficient for broader classification tasks. The findings of this work can guide the development of more robust threat-detection mechanisms and adaptive security mechanisms.", "categories": ["cs.LG"]}
+{"id": "2512.14130", "date": "2025-12-16", "title": "UIXPOSE: Mobile Malware Detection via Intention-Behaviour Discrepancy Analysis", "abstract": "We introduce UIXPOSE, a source-code-agnostic framework that operates on both compiled and open-source apps. This framework applies Intention Behaviour Alignment (IBA) to mobile malware analysis, aligning UI-inferred intent with runtime semantics. Previous work either infers intent statically, e.g., permission-centric, or widget-level or monitors coarse dynamic signals (endpoints, partial resource usage) that miss content and context. UIXPOSE infers an intent vector from each screen using vision-language models and knowledge structures and combines decoded network payloads, heap/memory signals, and resource utilisation traces into a behaviour vector. Their alignment, calculated at runtime, can both detect misbehaviour and highlight exploration of behaviourally rich paths. In three real-world case studies, UIXPOSE reveals covert exfiltration and hidden background activity that evade metadata-only baselines, demonstrating how IBA improves dynamic detection.", "categories": ["cs.AI"]}
+{"id": "2512.17594", "date": "2025-12-19", "title": "MAD-OOD: A Deep Learning Cluster-Driven Framework for an Out-of-Distribution Malware Detection and Classification", "abstract": "Out of distribution (OOD) detection remains a critical challenge in malware classification due to the substantial intra family variability introduced by polymorphic and metamorphic malware variants. Most existing deep learning based malware detectors rely on closed world assumptions and fail to adequately model this intra class variation, resulting in degraded performance when confronted with previously unseen malware families. This paper presents MADOOD, a novel two stage, cluster driven deep learning framework for robust OOD malware detection and classification. In the first stage, malware family embeddings are modeled using class conditional spherical decision boundaries derived from Gaussian Discriminant Analysis (GDA), enabling statistically grounded separation of indistribution and OOD samples without requiring OOD data during training. Z score based distance analysis across multiple class centroids is employed to reliably identify anomalous samples in the latent space. In the second stage, a deep neural network integrates cluster based predictions, refined embeddings, and supervised classifier outputs to enhance final classification accuracy. Extensive evaluations on benchmark malware datasets comprising 25 known families and multiple novel OOD variants demonstrate that MADOOD significantly outperforms state of the art OOD detection methods, achieving an AUC of up to 0.911 on unseen malware families. The proposed framework provides a scalable, interpretable, and statistically principled solution for real world malware detection and anomaly identification in evolving cybersecurity environments.", "categories": ["cs.AI", "cs.CV", "cs.LG"]}
+{"id": "2512.18495", "date": "2025-12-20", "title": "Enhancing Decision-Making in Windows PE Malware Classification During Dataset Shifts with Uncertainty Estimation", "abstract": "Artificial intelligence techniques have achieved strong performance in classifying Windows Portable Executable (PE) malware, but their reliability often degrades under dataset shifts, leading to misclassifications with severe security consequences. To address this, we enhance an existing LightGBM (LGBM) malware detector by integrating Neural Networks (NN), PriorNet, and Neural Network Ensembles, evaluated across three benchmark datasets: EMBER, BODMAS, and UCSB. The UCSB dataset, composed mainly of packed malware, introduces a substantial distributional shift relative to EMBER and BODMAS, making it a challenging testbed for robustness. We study uncertainty-aware decision strategies, including probability thresholding, PriorNet, ensemble-derived estimates, and Inductive Conformal Evaluation (ICE). Our main contribution is the use of ensemble-based uncertainty estimates as Non-Conformity Measures within ICE, combined with a novel threshold optimisation method. On the UCSB dataset, where the shift is most severe, the state-of-the-art probability-based ICE (SOTA) yields an incorrect acceptance rate (IA%) of 22.8%. In contrast, our method reduces this to 16% a relative reduction of about 30% while maintaining competitive correct acceptance rates (CA%). These results demonstrate that integrating ensemble-based uncertainty with conformal prediction provides a more reliable safeguard against misclassifications under extreme dataset shifts, particularly in the presence of packed malware, thereby offering practical benefits for real-world security operations.", "categories": ["cs.AI"]}
+{"id": "2512.20004", "date": "2025-12-23", "title": "IoT-based Android Malware Detection Using Graph Neural Network With Adversarial Defense", "abstract": "Since the Internet of Things (IoT) is widely adopted using Android applications, detecting malicious Android apps is essential. In recent years, Android graph-based deep learning research has proposed many approaches to extract relationships from applications as graphs to generate graph embeddings. First, we demonstrate the effectiveness of graph-based classification using a Graph Neural Network (GNN)-based classifier to generate API graph embeddings. The graph embeddings are combined with Permission and Intent features to train multiple machine learning and deep learning models for Android malware detection. The proposed classification approach achieves an accuracy of 98.33 percent on the CICMaldroid dataset and 98.68 percent on the Drebin dataset. However, graph-based deep learning models are vulnerable, as attackers can add fake relationships to evade detection by the classifier. Second, we propose a Generative Adversarial Network (GAN)-based attack algorithm named VGAE-MalGAN targeting graph-based GNN Android malware classifiers. The VGAE-MalGAN generator produces adversarial malware API graphs, while the VGAE-MalGAN substitute detector attempts to mimic the target detector. Experimental results show that VGAE-MalGAN can significantly reduce the detection rate of GNN-based malware classifiers. Although the model initially fails to detect adversarial malware, retraining with generated adversarial samples improves robustness and helps mitigate adversarial attacks.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2512.20872", "date": "2025-12-24", "title": "Better Call Graphs: A New Dataset of Function Call Graphs for Malware Classification", "abstract": "Function call graphs (FCGs) have emerged as a powerful abstraction for malware detection, capturing the behavioral structure of applications beyond surface-level signatures. Their utility in traditional program analysis has been well established, enabling effective classification and analysis of malicious software. In the mobile domain, especially in the Android ecosystem, FCG-based malware classification is particularly critical due to the platform's widespread adoption and the complex, component-based structure of Android apps. However, progress in this direction is hindered by the lack of large-scale, high-quality Android-specific FCG datasets. Existing datasets are often outdated, dominated by small or redundant graphs resulting from app repackaging, and fail to reflect the diversity of real-world malware. These limitations lead to overfitting and unreliable evaluation of graph-based classification methods. To address this gap, we introduce Better Call Graphs (BCG), a comprehensive dataset of large and unique FCGs extracted from recent Android application packages (APKs). BCG includes both benign and malicious samples spanning various families and types, along with graph-level features for each APK. Through extensive experiments using baseline classifiers, we demonstrate the necessity and value of BCG compared to existing datasets. BCG is publicly available at https://erdemub.github.io/BCG-dataset.", "categories": ["cs.LG"]}
+{"id": "2512.21404", "date": "2025-12-24", "title": "LLM-Driven Feature-Level Adversarial Attacks on Android Malware Detectors", "abstract": "The rapid growth in both the scale and complexity of Android malware has driven the widespread adoption of machine learning (ML) techniques for scalable and accurate malware detection. Despite their effectiveness, these models remain vulnerable to adversarial attacks that introduce carefully crafted feature-level perturbations to evade detection while preserving malicious functionality. In this paper, we present LAMLAD, a novel adversarial attack framework that exploits the generative and reasoning capabilities of large language models (LLMs) to bypass ML-based Android malware classifiers. LAMLAD employs a dual-agent architecture composed of an LLM manipulator, which generates realistic and functionality-preserving feature perturbations, and an LLM analyzer, which guides the perturbation process toward successful evasion. To improve efficiency and contextual awareness, LAMLAD integrates retrieval-augmented generation (RAG) into the LLM pipeline. Focusing on Drebin-style feature representations, LAMLAD enables stealthy and high-confidence attacks against widely deployed Android malware detection systems. We evaluate LAMLAD against three representative ML-based Android malware detectors and compare its performance with two state-of-the-art adversarial attack methods. Experimental results demonstrate that LAMLAD achieves an attack success rate (ASR) of up to 97%, requiring on average only three attempts per adversarial sample, highlighting its effectiveness, efficiency, and adaptability in practical adversarial settings. Furthermore, we propose an adversarial training-based defense strategy that reduces the ASR by more than 30% on average, significantly enhancing model robustness against LAMLAD-style attacks.", "categories": ["cs.AI"]}
+{"id": "2512.23987", "date": "2025-12-30", "title": "MeLeMaD: Adaptive Malware Detection via Chunk-wise Feature Selection and Meta-Learning", "abstract": "Confronting the substantial challenges of malware detection in cybersecurity necessitates solutions that are both robust and adaptable to the ever-evolving threat environment. The paper introduces Meta Learning Malware Detection (MeLeMaD), a novel framework leveraging the adaptability and generalization capabilities of Model-Agnostic Meta-Learning (MAML) for malware detection. MeLeMaD incorporates a novel feature selection technique, Chunk-wise Feature Selection based on Gradient Boosting (CFSGB), tailored for handling large-scale, high-dimensional malware datasets, significantly enhancing the detection efficiency. Two benchmark malware datasets (CIC-AndMal2020 and BODMAS) and a custom dataset (EMBOD) were used for rigorously validating the MeLeMaD, achieving a remarkable performance in terms of key evaluation measures, including accuracy, precision, recall, F1-score, MCC, and AUC. With accuracies of 98.04\\% on CIC-AndMal2020 and 99.97\\% on BODMAS, MeLeMaD outperforms the state-of-the-art approaches. The custom dataset, EMBOD, also achieves a commendable accuracy of 97.85\\%. The results underscore the MeLeMaD's potential to address the challenges of robustness, adaptability, and large-scale, high-dimensional datasets in malware detection, paving the way for more effective and efficient cybersecurity solutions.", "categories": ["cs.AI", "cs.LG"]}

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+{"id": "2307.01417", "date": "2023-07-04", "title": "Free energy of Bayesian Convolutional Neural Network with Skip Connection", "abstract": "Since the success of Residual Network(ResNet), many of architectures of Convolutional Neural Networks(CNNs) have adopted skip connection. While the generalization performance of CNN with skip connection has been explained within the framework of Ensemble Learning, the dependency on the number of parameters have not been revealed. In this paper, we show that Bayesian free energy of Convolutional Neural Network both with and without skip connection in Bayesian learning. The upper bound of free energy of Bayesian CNN with skip connection does not depend on the oveparametrization and, the generalization error of Bayesian CNN has similar property.", "categories": ["cs.LG"]}
+{"id": "2307.05946", "date": "2023-07-12", "title": "A Bayesian approach to quantifying uncertainties and improving generalizability in traffic prediction models", "abstract": "Deep-learning models for traffic data prediction can have superior performance in modeling complex functions using a multi-layer architecture. However, a major drawback of these approaches is that most of these approaches do not offer forecasts with uncertainty estimates, which are essential for traffic operations and control. Without uncertainty estimates, it is difficult to place any level of trust to the model predictions, and operational strategies relying on overconfident predictions can lead to worsening traffic conditions. In this study, we propose a Bayesian recurrent neural network framework for uncertainty quantification in traffic prediction with higher generalizability by introducing spectral normalization to its hidden layers. In our paper, we have shown that normalization alters the training process of deep neural networks by controlling the model's complexity and reducing the risk of overfitting to the training data. This, in turn, helps improve the generalization performance of the model on out-of-distribution datasets. Results demonstrate that spectral normalization improves uncertainty estimates and significantly outperforms both the layer normalization and model without normalization in single-step prediction horizons. This improved performance can be attributed to the ability of spectral normalization to better localize the feature space of the data under perturbations. Our findings are especially relevant to traffic management applications, where predicting traffic conditions across multiple locations is the goal, but the availability of training data from multiple locations is limited. Spectral normalization, therefore, provides a more generalizable approach that can effectively capture the underlying patterns in traffic data without requiring location-specific models.", "categories": ["cs.LG"]}
+{"id": "2307.06055", "date": "2023-07-12", "title": "Function-Space Regularization for Deep Bayesian Classification", "abstract": "Bayesian deep learning approaches assume model parameters to be latent random variables and infer posterior distributions to quantify uncertainty, increase safety and trust, and prevent overconfident and unpredictable behavior. However, weight-space priors are model-specific, can be difficult to interpret and are hard to specify. Instead, we apply a Dirichlet prior in predictive space and perform approximate function-space variational inference. To this end, we interpret conventional categorical predictions from stochastic neural network classifiers as samples from an implicit Dirichlet distribution. By adapting the inference, the same function-space prior can be combined with different models without affecting model architecture or size. We illustrate the flexibility and efficacy of such a prior with toy experiments and demonstrate scalability, improved uncertainty quantification and adversarial robustness with large-scale image classification experiments.", "categories": ["cs.LG"]}
+{"id": "2307.06093", "date": "2023-07-12", "title": "Online Laplace Model Selection Revisited", "abstract": "The Laplace approximation provides a closed-form model selection objective for neural networks (NN). Online variants, which optimise NN parameters jointly with hyperparameters, like weight decay strength, have seen renewed interest in the Bayesian deep learning community. However, these methods violate Laplace's method's critical assumption that the approximation is performed around a mode of the loss, calling into question their soundness. This work re-derives online Laplace methods, showing them to target a variational bound on a mode-corrected variant of the Laplace evidence which does not make stationarity assumptions. Online Laplace and its mode-corrected counterpart share stationary points where 1. the NN parameters are a maximum a posteriori, satisfying the Laplace method's assumption, and 2. the hyperparameters maximise the Laplace evidence, motivating online methods. We demonstrate that these optima are roughly attained in practise by online algorithms using full-batch gradient descent on UCI regression datasets. The optimised hyperparameters prevent overfitting and outperform validation-based early stopping.", "categories": ["cs.LG"]}
+{"id": "2307.07753", "date": "2023-07-15", "title": "Learning Expressive Priors for Generalization and Uncertainty Estimation in Neural Networks", "abstract": "In this work, we propose a novel prior learning method for advancing generalization and uncertainty estimation in deep neural networks. The key idea is to exploit scalable and structured posteriors of neural networks as informative priors with generalization guarantees. Our learned priors provide expressive probabilistic representations at large scale, like Bayesian counterparts of pre-trained models on ImageNet, and further produce non-vacuous generalization bounds. We also extend this idea to a continual learning framework, where the favorable properties of our priors are desirable. Major enablers are our technical contributions: (1) the sums-of-Kronecker-product computations, and (2) the derivations and optimizations of tractable objectives that lead to improved generalization bounds. Empirically, we exhaustively show the effectiveness of this method for uncertainty estimation and generalization.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2307.07816", "date": "2023-07-15", "title": "Minimal Random Code Learning with Mean-KL Parameterization", "abstract": "This paper studies the qualitative behavior and robustness of two variants of Minimal Random Code Learning (MIRACLE) used to compress variational Bayesian neural networks. MIRACLE implements a powerful, conditionally Gaussian variational approximation for the weight posterior $Q_{\\mathbf{w}}$ and uses relative entropy coding to compress a weight sample from the posterior using a Gaussian coding distribution $P_{\\mathbf{w}}$. To achieve the desired compression rate, $D_{\\mathrm{KL}}[Q_{\\mathbf{w}} \\Vert P_{\\mathbf{w}}]$ must be constrained, which requires a computationally expensive annealing procedure under the conventional mean-variance (Mean-Var) parameterization for $Q_{\\mathbf{w}}$. Instead, we parameterize $Q_{\\mathbf{w}}$ by its mean and KL divergence from $P_{\\mathbf{w}}$ to constrain the compression cost to the desired value by construction. We demonstrate that variational training with Mean-KL parameterization converges twice as fast and maintains predictive performance after compression. Furthermore, we show that Mean-KL leads to more meaningful variational distributions with heavier tails and compressed weight samples which are more robust to pruning.", "categories": ["cs.LG"]}
+{"id": "2308.01271", "date": "2023-08-02", "title": "A Probabilistic Approach to Self-Supervised Learning using Cyclical Stochastic Gradient MCMC", "abstract": "In this paper we present a practical Bayesian self-supervised learning method with Cyclical Stochastic Gradient Hamiltonian Monte Carlo (cSGHMC). Within this framework, we place a prior over the parameters of a self-supervised learning model and use cSGHMC to approximate the high dimensional and multimodal posterior distribution over the embeddings. By exploring an expressive posterior over the embeddings, Bayesian self-supervised learning produces interpretable and diverse representations. Marginalizing over these representations yields a significant gain in performance, calibration and out-of-distribution detection on a variety of downstream classification tasks. We provide experimental results on multiple classification tasks on four challenging datasets. Moreover, we demonstrate the effectiveness of the proposed method in out-of-distribution detection using the SVHN and CIFAR-10 datasets.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2308.02451", "date": "2023-08-04", "title": "Pruning a neural network using Bayesian inference", "abstract": "Neural network pruning is a highly effective technique aimed at reducing the computational and memory demands of large neural networks. In this research paper, we present a novel approach to pruning neural networks utilizing Bayesian inference, which can seamlessly integrate into the training procedure. Our proposed method leverages the posterior probabilities of the neural network prior to and following pruning, enabling the calculation of Bayes factors. The calculated Bayes factors guide the iterative pruning. Through comprehensive evaluations conducted on multiple benchmarks, we demonstrate that our method achieves desired levels of sparsity while maintaining competitive accuracy.", "categories": ["cs.LG"]}
+{"id": "2308.06293", "date": "2023-08-11", "title": "Target Detection on Hyperspectral Images Using MCMC and VI Trained Bayesian Neural Networks", "abstract": "Neural networks (NN) have become almost ubiquitous with image classification, but in their standard form produce point estimates, with no measure of confidence. Bayesian neural networks (BNN) provide uncertainty quantification (UQ) for NN predictions and estimates through the posterior distribution. As NN are applied in more high-consequence applications, UQ is becoming a requirement. BNN provide a solution to this problem by not only giving accurate predictions and estimates, but also an interval that includes reasonable values within a desired probability. Despite their positive attributes, BNN are notoriously difficult and time consuming to train. Traditional Bayesian methods use Markov Chain Monte Carlo (MCMC), but this is often brushed aside as being too slow. The most common method is variational inference (VI) due to its fast computation, but there are multiple concerns with its efficacy. We apply and compare MCMC- and VI-trained BNN in the context of target detection in hyperspectral imagery (HSI), where materials of interest can be identified by their unique spectral signature. This is a challenging field, due to the numerous permuting effects practical collection of HSI has on measured spectra. Both models are trained using out-of-the-box tools on a high fidelity HSI target detection scene. Both MCMC- and VI-trained BNN perform well overall at target detection on a simulated HSI scene. This paper provides an example of how to utilize the benefits of UQ, but also to increase awareness that different training methods can give different results for the same model. If sufficient computational resources are available, the best approach rather than the fastest or most efficient should be used, especially for high consequence problems.", "categories": ["cs.LG"]}
+{"id": "2308.09104", "date": "2023-08-17", "title": "Spike-and-slab shrinkage priors for structurally sparse Bayesian neural networks", "abstract": "Network complexity and computational efficiency have become increasingly significant aspects of deep learning. Sparse deep learning addresses these challenges by recovering a sparse representation of the underlying target function by reducing heavily over-parameterized deep neural networks. Specifically, deep neural architectures compressed via structured sparsity (e.g. node sparsity) provide low latency inference, higher data throughput, and reduced energy consumption. In this paper, we explore two well-established shrinkage techniques, Lasso and Horseshoe, for model compression in Bayesian neural networks. To this end, we propose structurally sparse Bayesian neural networks which systematically prune excessive nodes with (i) Spike-and-Slab Group Lasso (SS-GL), and (ii) Spike-and-Slab Group Horseshoe (SS-GHS) priors, and develop computationally tractable variational inference including continuous relaxation of Bernoulli variables. We establish the contraction rates of the variational posterior of our proposed models as a function of the network topology, layer-wise node cardinalities, and bounds on the network weights. We empirically demonstrate the competitive performance of our models compared to the baseline models in prediction accuracy, model compression, and inference latency.", "categories": ["cs.LG"]}
+{"id": "2308.10892", "date": "2023-08-17", "title": "Bayesian polynomial neural networks and polynomial neural ordinary differential equations", "abstract": "Symbolic regression with polynomial neural networks and polynomial neural ordinary differential equations (ODEs) are two recent and powerful approaches for equation recovery of many science and engineering problems. However, these methods provide point estimates for the model parameters and are currently unable to accommodate noisy data. We address this challenge by developing and validating the following Bayesian inference methods: the Laplace approximation, Markov Chain Monte Carlo (MCMC) sampling methods, and variational inference. We have found the Laplace approximation to be the best method for this class of problems. Our work can be easily extended to the broader class of symbolic neural networks to which the polynomial neural network belongs.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2308.10650", "date": "2023-08-21", "title": "Deep Evidential Learning for Bayesian Quantile Regression", "abstract": "It is desirable to have accurate uncertainty estimation from a single deterministic forward-pass model, as traditional methods for uncertainty quantification are computationally expensive. However, this is difficult because single forward-pass models do not sample weights during inference and often make assumptions about the target distribution, such as assuming it is Gaussian. This can be restrictive in regression tasks, where the mean and standard deviation are inadequate to model the target distribution accurately. This paper proposes a deep Bayesian quantile regression model that can estimate the quantiles of a continuous target distribution without the Gaussian assumption. The proposed method is based on evidential learning, which allows the model to capture aleatoric and epistemic uncertainty with a single deterministic forward-pass model. This makes the method efficient and scalable to large models and datasets. We demonstrate that the proposed method achieves calibrated uncertainties on non-Gaussian distributions, disentanglement of aleatoric and epistemic uncertainty, and robustness to out-of-distribution samples.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2308.12785", "date": "2023-08-24", "title": "Single-shot Bayesian approximation for neural networks", "abstract": "Deep neural networks (NNs) are known for their high-prediction performances. However, NNs are prone to yield unreliable predictions when encountering completely new situations without indicating their uncertainty. Bayesian variants of NNs (BNNs), such as Monte Carlo (MC) dropout BNNs, do provide uncertainty measures and simultaneously increase the prediction performance. The only disadvantage of BNNs is their higher computation time during test time because they rely on a sampling approach. Here we present a single-shot MC dropout approximation that preserves the advantages of BNNs while being as fast as NNs. Our approach is based on moment propagation (MP) and allows to analytically approximate the expected value and the variance of the MC dropout signal for commonly used layers in NNs, i.e. convolution, max pooling, dense, softmax, and dropout layers. The MP approach can convert an NN into a BNN without re-training given the NN has been trained with standard dropout. We evaluate our approach on different benchmark datasets and a simulated toy example in a classification and regression setting. We demonstrate that our single-shot MC dropout approximation resembles the point estimate and the uncertainty estimate of the predictive distribution that is achieved with an MC approach, while being fast enough for real-time deployments of BNNs. We show that using part of the saved time to combine our MP approach with deep ensemble techniques does further improve the uncertainty measures.", "categories": ["cs.LG"]}
+{"id": "2308.12864", "date": "2023-08-24", "title": "Auto-weighted Bayesian Physics-Informed Neural Networks and robust estimations for multitask inverse problems in pore-scale imaging of dissolution", "abstract": "In this article, we present a novel data assimilation strategy in pore-scale imaging and demonstrate that this makes it possible to robustly address reactive inverse problems incorporating Uncertainty Quantification (UQ). Pore-scale modeling of reactive flow offers a valuable opportunity to investigate the evolution of macro-scale properties subject to dynamic processes. Yet, they suffer from imaging limitations arising from the associated X-ray microtomography (X-ray microCT) process, which induces discrepancies in the properties estimates. Assessment of the kinetic parameters also raises challenges, as reactive coefficients are critical parameters that can cover a wide range of values. We account for these two issues and ensure reliable calibration of pore-scale modeling, based on dynamical microCT images, by integrating uncertainty quantification in the workflow. The present method is based on a multitasking formulation of reactive inverse problems combining data-driven and physics-informed techniques in calcite dissolution. This allows quantifying morphological uncertainties on the porosity field and estimating reactive parameter ranges through prescribed PDE models with a latent concentration field and dynamical microCT. The data assimilation strategy relies on sequential reinforcement incorporating successively additional PDE constraints. We guarantee robust and unbiased uncertainty quantification by straightforward adaptive weighting of Bayesian Physics-Informed Neural Networks (BPINNs), ensuring reliable micro-porosity changes during geochemical transformations. We demonstrate successful Bayesian Inference in 1D+Time and 2D+Time calcite dissolution based on synthetic microCT images with meaningful posterior distribution on the reactive parameters and dimensionless numbers.", "categories": ["cs.LG"]}
+{"id": "2309.00612", "date": "2023-09-01", "title": "Bayesian deep learning for cosmic volumes with modified gravity", "abstract": "The new generation of galaxy surveys will provide unprecedented data allowing us to test gravity at cosmological scales. A robust cosmological analysis of the large-scale structure demands exploiting the nonlinear information encoded in the cosmic web. Machine Learning techniques provide such tools, however, do not provide a priori assessment of uncertainties. This study aims at extracting cosmological parameters from modified gravity (MG) simulations through deep neural networks endowed with uncertainty estimations. We implement Bayesian neural networks (BNNs) with an enriched approximate posterior distribution considering two cases: one with a single Bayesian last layer (BLL), and another one with Bayesian layers at all levels (FullB). We train both BNNs with real-space density fields and power-spectra from a suite of 2000 dark matter only particle mesh $N$-body simulations including modified gravity models relying on MG-PICOLA covering 256 $h^{-1}$ Mpc side cubical volumes with 128$^3$ particles. BNNs excel in accurately predicting parameters for $\\Omega_m$ and $\\sigma_8$ and their respective correlation with the MG parameter. We find out that BNNs yield well-calibrated uncertainty estimates overcoming the over- and under-estimation issues in traditional neural networks. We observe that the presence of MG parameter leads to a significant degeneracy with $\\sigma_8$ being one of the possible explanations of the poor MG predictions. Ignoring MG, we obtain a deviation of the relative errors in $\\Omega_m$ and $\\sigma_8$ by at least $30\\%$. Moreover, we report consistent results from the density field and power spectra analysis, and comparable results between BLL and FullB experiments which permits us to save computing time by a factor of two. This work contributes in setting the path to extract cosmological parameters from complete small cosmic volumes towards the highly nonlinear regime.", "categories": ["cs.LG"]}
+{"id": "2309.03061", "date": "2023-09-06", "title": "Learning Active Subspaces for Effective and Scalable Uncertainty Quantification in Deep Neural Networks", "abstract": "Bayesian inference for neural networks, or Bayesian deep learning, has the potential to provide well-calibrated predictions with quantified uncertainty and robustness. However, the main hurdle for Bayesian deep learning is its computational complexity due to the high dimensionality of the parameter space. In this work, we propose a novel scheme that addresses this limitation by constructing a low-dimensional subspace of the neural network parameters-referred to as an active subspace-by identifying the parameter directions that have the most significant influence on the output of the neural network. We demonstrate that the significantly reduced active subspace enables effective and scalable Bayesian inference via either Monte Carlo (MC) sampling methods, otherwise computationally intractable, or variational inference. Empirically, our approach provides reliable predictions with robust uncertainty estimates for various regression tasks.", "categories": ["cs.LG"]}
+{"id": "2309.04742", "date": "2023-09-09", "title": "Affine Invariant Ensemble Transform Methods to Improve Predictive Uncertainty in Neural Networks", "abstract": "We consider the problem of performing Bayesian inference for logistic regression using appropriate extensions of the ensemble Kalman filter. Two interacting particle systems are proposed that sample from an approximate posterior and prove quantitative convergence rates of these interacting particle systems to their mean-field limit as the number of particles tends to infinity. Furthermore, we apply these techniques and examine their effectiveness as methods of Bayesian approximation for quantifying predictive uncertainty in neural networks.", "categories": ["cs.LG"]}
+{"id": "2309.05292", "date": "2023-09-11", "title": "The fine print on tempered posteriors", "abstract": "We conduct a detailed investigation of tempered posteriors and uncover a number of crucial and previously undiscussed points. Contrary to previous results, we first show that for realistic models and datasets and the tightly controlled case of the Laplace approximation to the posterior, stochasticity does not in general improve test accuracy. The coldest temperature is often optimal. One might think that Bayesian models with some stochasticity can at least obtain improvements in terms of calibration. However, we show empirically that when gains are obtained this comes at the cost of degradation in test accuracy. We then discuss how targeting Frequentist metrics using Bayesian models provides a simple explanation of the need for a temperature parameter $\\lambda$ in the optimization objective. Contrary to prior works, we finally show through a PAC-Bayesian analysis that the temperature $\\lambda$ cannot be seen as simply fixing a misspecified prior or likelihood.", "categories": ["cs.LG"]}
+{"id": "2309.12095", "date": "2023-09-21", "title": "Bayesian sparsification for deep neural networks with Bayesian model reduction", "abstract": "Deep learning's immense capabilities are often constrained by the complexity of its models, leading to an increasing demand for effective sparsification techniques. Bayesian sparsification for deep learning emerges as a crucial approach, facilitating the design of models that are both computationally efficient and competitive in terms of performance across various deep learning applications. The state-of-the-art -- in Bayesian sparsification of deep neural networks -- combines structural shrinkage priors on model weights with an approximate inference scheme based on stochastic variational inference. However, model inversion of the full generative model is exceptionally computationally demanding, especially when compared to standard deep learning of point estimates. In this context, we advocate for the use of Bayesian model reduction (BMR) as a more efficient alternative for pruning of model weights. As a generalization of the Savage-Dickey ratio, BMR allows a post-hoc elimination of redundant model weights based on the posterior estimates under a straightforward (non-hierarchical) generative model. Our comparative study highlights the advantages of the BMR method relative to established approaches based on hierarchical horseshoe priors over model weights. We illustrate the potential of BMR across various deep learning architectures, from classical networks like LeNet to modern frameworks such as Vision Transformers and MLP-Mixers.", "categories": ["cs.CV", "cs.LG"]}
+{"id": "2309.12658", "date": "2023-09-22", "title": "Neural Operator Variational Inference based on Regularized Stein Discrepancy for Deep Gaussian Processes", "abstract": "Deep Gaussian Process (DGP) models offer a powerful nonparametric approach for Bayesian inference, but exact inference is typically intractable, motivating the use of various approximations. However, existing approaches, such as mean-field Gaussian assumptions, limit the expressiveness and efficacy of DGP models, while stochastic approximation can be computationally expensive. To tackle these challenges, we introduce Neural Operator Variational Inference (NOVI) for Deep Gaussian Processes. NOVI uses a neural generator to obtain a sampler and minimizes the Regularized Stein Discrepancy in L2 space between the generated distribution and true posterior. We solve the minimax problem using Monte Carlo estimation and subsampling stochastic optimization techniques. We demonstrate that the bias introduced by our method can be controlled by multiplying the Fisher divergence with a constant, which leads to robust error control and ensures the stability and precision of the algorithm. Our experiments on datasets ranging from hundreds to tens of thousands demonstrate the effectiveness and the faster convergence rate of the proposed method. We achieve a classification accuracy of 93.56 on the CIFAR10 dataset, outperforming SOTA Gaussian process methods. Furthermore, our method guarantees theoretically controlled prediction error for DGP models and demonstrates remarkable performance on various datasets. We are optimistic that NOVI has the potential to enhance the performance of deep Bayesian nonparametric models and could have significant implications for various practical applications", "categories": ["cs.LG"]}
+{"id": "2309.12928", "date": "2023-09-22", "title": "BayesDLL: Bayesian Deep Learning Library", "abstract": "We release a new Bayesian neural network library for PyTorch for large-scale deep networks. Our library implements mainstream approximate Bayesian inference algorithms: variational inference, MC-dropout, stochastic-gradient MCMC, and Laplace approximation. The main differences from other existing Bayesian neural network libraries are as follows: 1) Our library can deal with very large-scale deep networks including Vision Transformers (ViTs). 2) We need virtually zero code modifications for users (e.g., the backbone network definition codes do not neet to be modified at all). 3) Our library also allows the pre-trained model weights to serve as a prior mean, which is very useful for performing Bayesian inference with the large-scale foundation models like ViTs that are hard to optimise from scratch with the downstream data alone. Our code is publicly available at: \\url{https://github.com/SamsungLabs/BayesDLL}\\footnote{A mirror repository is also available at: \\url{https://github.com/minyoungkim21/BayesDLL}.}.", "categories": ["cs.LG"]}
+{"id": "2309.15704", "date": "2023-09-27", "title": "Deep Out-of-Distribution Uncertainty Quantification via Weight Entropy Maximization", "abstract": "This paper deals with uncertainty quantification and out-of-distribution detection in deep learning using Bayesian and ensemble methods. It proposes a practical solution to the lack of prediction diversity observed recently for standard approaches when used out-of-distribution (Ovadia et al., 2019; Liu et al., 2021). Considering that this issue is mainly related to a lack of weight diversity, we claim that standard methods sample in \"over-restricted\" regions of the weight space due to the use of \"over-regularization\" processes, such as weight decay and zero-mean centered Gaussian priors. We propose to solve the problem by adopting the maximum entropy principle for the weight distribution, with the underlying idea to maximize the weight diversity. Under this paradigm, the epistemic uncertainty is described by the weight distribution of maximal entropy that produces neural networks \"consistent\" with the training observations. Considering stochastic neural networks, a practical optimization is derived to build such a distribution, defined as a trade-off between the average empirical risk and the weight distribution entropy. We develop a novel weight parameterization for the stochastic model, based on the singular value decomposition of the neural network's hidden representations, which enables a large increase of the weight entropy for a small empirical risk penalization. We provide both theoretical and numerical results to assess the efficiency of the approach. In particular, the proposed algorithm appears in the top three best methods in all configurations of an extensive out-of-distribution detection benchmark including more than thirty competitors.", "categories": ["cs.LG"]}
+{"id": "2309.16314", "date": "2023-09-28", "title": "A Primer on Bayesian Neural Networks: Review and Debates", "abstract": "Neural networks have achieved remarkable performance across various problem domains, but their widespread applicability is hindered by inherent limitations such as overconfidence in predictions, lack of interpretability, and vulnerability to adversarial attacks. To address these challenges, Bayesian neural networks (BNNs) have emerged as a compelling extension of conventional neural networks, integrating uncertainty estimation into their predictive capabilities. This comprehensive primer presents a systematic introduction to the fundamental concepts of neural networks and Bayesian inference, elucidating their synergistic integration for the development of BNNs. The target audience comprises statisticians with a potential background in Bayesian methods but lacking deep learning expertise, as well as machine learners proficient in deep neural networks but with limited exposure to Bayesian statistics. We provide an overview of commonly employed priors, examining their impact on model behavior and performance. Additionally, we delve into the practical considerations associated with training and inference in BNNs. Furthermore, we explore advanced topics within the realm of BNN research, acknowledging the existence of ongoing debates and controversies. By offering insights into cutting-edge developments, this primer not only equips researchers and practitioners with a solid foundation in BNNs, but also illuminates the potential applications of this dynamic field. As a valuable resource, it fosters an understanding of BNNs and their promising prospects, facilitating further advancements in the pursuit of knowledge and innovation.", "categories": ["cs.LG"]}
+{"id": "2310.01189", "date": "2023-10-02", "title": "If there is no underfitting, there is no Cold Posterior Effect", "abstract": "The cold posterior effect (CPE) (Wenzel et al., 2020) in Bayesian deep learning shows that, for posteriors with a temperature $T<1$, the resulting posterior predictive could have better performances than the Bayesian posterior ($T=1$). As the Bayesian posterior is known to be optimal under perfect model specification, many recent works have studied the presence of CPE as a model misspecification problem, arising from the prior and/or from the likelihood function. In this work, we provide a more nuanced understanding of the CPE as we show that misspecification leads to CPE only when the resulting Bayesian posterior underfits. In fact, we theoretically show that if there is no underfitting, there is no CPE.", "categories": ["cs.LG"]}
+{"id": "2310.02913", "date": "2023-10-04", "title": "ELUQuant: Event-Level Uncertainty Quantification in Deep Inelastic Scattering", "abstract": "We introduce a physics-informed Bayesian Neural Network (BNN) with flow approximated posteriors using multiplicative normalizing flows (MNF) for detailed uncertainty quantification (UQ) at the physics event-level. Our method is capable of identifying both heteroskedastic aleatoric and epistemic uncertainties, providing granular physical insights. Applied to Deep Inelastic Scattering (DIS) events, our model effectively extracts the kinematic variables $x$, $Q^2$, and $y$, matching the performance of recent deep learning regression techniques but with the critical enhancement of event-level UQ. This detailed description of the underlying uncertainty proves invaluable for decision-making, especially in tasks like event filtering. It also allows for the reduction of true inaccuracies without directly accessing the ground truth. A thorough DIS simulation using the H1 detector at HERA indicates possible applications for the future EIC. Additionally, this paves the way for related tasks such as data quality monitoring and anomaly detection. Remarkably, our approach effectively processes large samples at high rates.", "categories": ["cs.LG"]}
+{"id": "2310.04395", "date": "2023-10-06", "title": "Leveraging Self-Consistency for Data-Efficient Amortized Bayesian Inference", "abstract": "We propose a method to improve the efficiency and accuracy of amortized Bayesian inference by leveraging universal symmetries in the joint probabilistic model of parameters and data. In a nutshell, we invert Bayes' theorem and estimate the marginal likelihood based on approximate representations of the joint model. Upon perfect approximation, the marginal likelihood is constant across all parameter values by definition. However, errors in approximate inference lead to undesirable variance in the marginal likelihood estimates across different parameter values. We penalize violations of this symmetry with a \\textit{self-consistency loss} which significantly improves the quality of approximate inference in low data regimes and can be used to augment the training of popular neural density estimators. We apply our method to a number of synthetic problems and realistic scientific models, discovering notable advantages in the context of both neural posterior and likelihood approximation.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2310.05401", "date": "2023-10-09", "title": "Entropy-MCMC: Sampling from Flat Basins with Ease", "abstract": "Bayesian deep learning counts on the quality of posterior distribution estimation. However, the posterior of deep neural networks is highly multi-modal in nature, with local modes exhibiting varying generalization performance. Given a practical budget, targeting at the original posterior can lead to suboptimal performance, as some samples may become trapped in \"bad\" modes and suffer from overfitting. Leveraging the observation that \"good\" modes with low generalization error often reside in flat basins of the energy landscape, we propose to bias sampling on the posterior toward these flat regions. Specifically, we introduce an auxiliary guiding variable, the stationary distribution of which resembles a smoothed posterior free from sharp modes, to lead the MCMC sampler to flat basins. By integrating this guiding variable with the model parameter, we create a simple joint distribution that enables efficient sampling with minimal computational overhead. We prove the convergence of our method and further show that it converges faster than several existing flatness-aware methods in the strongly convex setting. Empirical results demonstrate that our method can successfully sample from flat basins of the posterior, and outperforms all compared baselines on multiple benchmarks including classification, calibration, and out-of-distribution detection.", "categories": ["cs.LG"]}
+{"id": "2310.05456", "date": "2023-10-09", "title": "Ensemble-based Hybrid Optimization of Bayesian Neural Networks and Traditional Machine Learning Algorithms", "abstract": "This research introduces a novel methodology for optimizing Bayesian Neural Networks (BNNs) by synergistically integrating them with traditional machine learning algorithms such as Random Forests (RF), Gradient Boosting (GB), and Support Vector Machines (SVM). Feature integration solidifies these results by emphasizing the second-order conditions for optimality, including stationarity and positive definiteness of the Hessian matrix. Conversely, hyperparameter tuning indicates a subdued impact in improving Expected Improvement (EI), represented by EI(x). Overall, the ensemble method stands out as a robust, algorithmically optimized approach.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2310.06643", "date": "2023-10-10", "title": "Implicit Variational Inference for High-Dimensional Posteriors", "abstract": "In variational inference, the benefits of Bayesian models rely on accurately capturing the true posterior distribution. We propose using neural samplers that specify implicit distributions, which are well-suited for approximating complex multimodal and correlated posteriors in high-dimensional spaces. Our approach introduces novel bounds for approximate inference using implicit distributions by locally linearising the neural sampler. This is distinct from existing methods that rely on additional discriminator networks and unstable adversarial objectives. Furthermore, we present a new sampler architecture that, for the first time, enables implicit distributions over tens of millions of latent variables, addressing computational concerns by using differentiable numerical approximations. We empirically show that our method is capable of recovering correlations across layers in large Bayesian neural networks, a property that is crucial for a network's performance but notoriously challenging to achieve. To the best of our knowledge, no other method has been shown to accomplish this task for such large models. Through experiments in downstream tasks, we demonstrate that our expressive posteriors outperform state-of-the-art uncertainty quantification methods, validating the effectiveness of our training algorithm and the quality of the learned implicit approximation.", "categories": ["cs.LG"]}
+{"id": "2310.08287", "date": "2023-10-12", "title": "A Symmetry-Aware Exploration of Bayesian Neural Network Posteriors", "abstract": "The distribution of the weights of modern deep neural networks (DNNs) - crucial for uncertainty quantification and robustness - is an eminently complex object due to its extremely high dimensionality. This paper proposes one of the first large-scale explorations of the posterior distribution of deep Bayesian Neural Networks (BNNs), expanding its study to real-world vision tasks and architectures. Specifically, we investigate the optimal approach for approximating the posterior, analyze the connection between posterior quality and uncertainty quantification, delve into the impact of modes on the posterior, and explore methods for visualizing the posterior. Moreover, we uncover weight-space symmetries as a critical aspect for understanding the posterior. To this extent, we develop an in-depth assessment of the impact of both permutation and scaling symmetries that tend to obfuscate the Bayesian posterior. While the first type of transformation is known for duplicating modes, we explore the relationship between the latter and L2 regularization, challenging previous misconceptions. Finally, to help the community improve our understanding of the Bayesian posterior, we will shortly release the first large-scale checkpoint dataset, including thousands of real-world models and our codes.", "categories": ["cs.LG"]}
+{"id": "2310.10171", "date": "2023-10-16", "title": "On permutation symmetries in Bayesian neural network posteriors: a variational perspective", "abstract": "The elusive nature of gradient-based optimization in neural networks is tied to their loss landscape geometry, which is poorly understood. However recent work has brought solid evidence that there is essentially no loss barrier between the local solutions of gradient descent, once accounting for weight-permutations that leave the network's computation unchanged. This raises questions for approximate inference in Bayesian neural networks (BNNs), where we are interested in marginalizing over multiple points in the loss landscape. In this work, we first extend the formalism of marginalized loss barrier and solution interpolation to BNNs, before proposing a matching algorithm to search for linearly connected solutions. This is achieved by aligning the distributions of two independent approximate Bayesian solutions with respect to permutation matrices. We build on the results of Ainsworth et al. (2023), reframing the problem as a combinatorial optimization one, using an approximation to the sum of bilinear assignment problem. We then experiment on a variety of architectures and datasets, finding nearly zero marginalized loss barriers for linearly connected solutions.", "categories": ["cs.LG"]}
+{"id": "2310.10379", "date": "2023-10-16", "title": "Revisiting Logistic-softmax Likelihood in Bayesian Meta-Learning for Few-Shot Classification", "abstract": "Meta-learning has demonstrated promising results in few-shot classification (FSC) by learning to solve new problems using prior knowledge. Bayesian methods are effective at characterizing uncertainty in FSC, which is crucial in high-risk fields. In this context, the logistic-softmax likelihood is often employed as an alternative to the softmax likelihood in multi-class Gaussian process classification due to its conditional conjugacy property. However, the theoretical property of logistic-softmax is not clear and previous research indicated that the inherent uncertainty of logistic-softmax leads to suboptimal performance. To mitigate these issues, we revisit and redesign the logistic-softmax likelihood, which enables control of the \\textit{a priori} confidence level through a temperature parameter. Furthermore, we theoretically and empirically show that softmax can be viewed as a special case of logistic-softmax and logistic-softmax induces a larger family of data distribution than softmax. Utilizing modified logistic-softmax, we integrate the data augmentation technique into the deep kernel based Gaussian process meta-learning framework, and derive an analytical mean-field approximation for task-specific updates. Our approach yields well-calibrated uncertainty estimates and achieves comparable or superior results on standard benchmark datasets. Code is publicly available at \\url{https://github.com/keanson/revisit-logistic-softmax}.", "categories": ["cs.LG"]}
+{"id": "2310.12001", "date": "2023-10-18", "title": "Bayesian Flow Networks in Continual Learning", "abstract": "Bayesian Flow Networks (BFNs) has been recently proposed as one of the most promising direction to universal generative modelling, having ability to learn any of the data type. Their power comes from the expressiveness of neural networks and Bayesian inference which make them suitable in the context of continual learning. We delve into the mechanics behind BFNs and conduct the experiments to empirically verify the generative capabilities on non-stationary data.", "categories": ["cs.CV", "cs.LG"]}
+{"id": "2310.12595", "date": "2023-10-19", "title": "Bayesian Meta-Learning for Improving Generalizability of Health Prediction Models With Similar Causal Mechanisms", "abstract": "Machine learning strategies like multi-task learning, meta-learning, and transfer learning enable efficient adaptation of machine learning models to specific applications in healthcare, such as prediction of various diseases, by leveraging generalizable knowledge across large datasets and multiple domains. In particular, Bayesian meta-learning methods pool data across related prediction tasks to learn prior distributions for model parameters, which are then used to derive models for specific tasks. However, inter- and intra-task variability due to disease heterogeneity and other patient-level differences pose challenges of negative transfer during shared learning and poor generalizability to new patients. We introduce a novel Bayesian meta-learning approach that aims to address this in two key settings: (1) predictions for new patients (same population as the training set) and (2) adapting to new patient populations. Our main contribution is in modeling similarity between causal mechanisms of the tasks, for (1) mitigating negative transfer during training and (2) fine-tuning that pools information from tasks that are expected to aid generalizability. We propose an algorithm for implementing this approach for Bayesian deep learning, and apply it to a case study for stroke prediction tasks using electronic health record data. Experiments for the UK Biobank dataset as the training population demonstrated significant generalizability improvements compared to standard meta-learning, non-causal task similarity measures, and local baselines (separate models for each task). This was assessed for a variety of tasks that considered both new patients from the training population (UK Biobank) and a new population (FinnGen).", "categories": ["cs.LG"]}
+{"id": "2310.13027", "date": "2023-10-19", "title": "Be Bayesian by Attachments to Catch More Uncertainty", "abstract": "Bayesian Neural Networks (BNNs) have become one of the promising approaches for uncertainty estimation due to the solid theorical foundations. However, the performance of BNNs is affected by the ability of catching uncertainty. Instead of only seeking the distribution of neural network weights by in-distribution (ID) data, in this paper, we propose a new Bayesian Neural Network with an Attached structure (ABNN) to catch more uncertainty from out-of-distribution (OOD) data. We first construct a mathematical description for the uncertainty of OOD data according to the prior distribution, and then develop an attached Bayesian structure to integrate the uncertainty of OOD data into the backbone network. ABNN is composed of an expectation module and several distribution modules. The expectation module is a backbone deep network which focuses on the original task, and the distribution modules are mini Bayesian structures which serve as attachments of the backbone. In particular, the distribution modules aim at extracting the uncertainty from both ID and OOD data. We further provide theoretical analysis for the convergence of ABNN, and experimentally validate its superiority by comparing with some state-of-the-art uncertainty estimation methods Code will be made available.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2310.15786", "date": "2023-10-24", "title": "Amortised Inference in Neural Networks for Small-Scale Probabilistic Meta-Learning", "abstract": "The global inducing point variational approximation for BNNs is based on using a set of inducing inputs to construct a series of conditional distributions that accurately approximate the conditionals of the true posterior distribution. Our key insight is that these inducing inputs can be replaced by the actual data, such that the variational distribution consists of a set of approximate likelihoods for each datapoint. This structure lends itself to amortised inference, in which the parameters of each approximate likelihood are obtained by passing each datapoint through a meta-model known as the inference network. By training this inference network across related datasets, we can meta-learn Bayesian inference over task-specific BNNs.", "categories": ["cs.LG"]}
+{"id": "2310.16277", "date": "2023-10-25", "title": "Bayesian Domain Invariant Learning via Posterior Generalization of Parameter Distributions", "abstract": "Domain invariant learning aims to learn models that extract invariant features over various training domains, resulting in better generalization to unseen target domains. Recently, Bayesian Neural Networks have achieved promising results in domain invariant learning, but most works concentrate on aligning features distributions rather than parameter distributions. Inspired by the principle of Bayesian Neural Network, we attempt to directly learn the domain invariant posterior distribution of network parameters. We first propose a theorem to show that the invariant posterior of parameters can be implicitly inferred by aggregating posteriors on different training domains. Our assumption is more relaxed and allows us to extract more domain invariant information. We also propose a simple yet effective method, named PosTerior Generalization (PTG), that can be used to estimate the invariant parameter distribution. PTG fully exploits variational inference to approximate parameter distributions, including the invariant posterior and the posteriors on training domains. Furthermore, we develop a lite version of PTG for widespread applications. PTG shows competitive performance on various domain generalization benchmarks on DomainBed. Additionally, PTG can use any existing domain generalization methods as its prior, and combined with previous state-of-the-art method the performance can be further improved. Code will be made public.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2310.16320", "date": "2023-10-25", "title": "Enhancing Low-Precision Sampling via Stochastic Gradient Hamiltonian Monte Carlo", "abstract": "Low-precision training has emerged as a promising low-cost technique to enhance the training efficiency of deep neural networks without sacrificing much accuracy. Its Bayesian counterpart can further provide uncertainty quantification and improved generalization accuracy. This paper investigates low-precision sampling via Stochastic Gradient Hamiltonian Monte Carlo (SGHMC) with low-precision and full-precision gradient accumulators for both strongly log-concave and non-log-concave distributions. Theoretically, our results show that, to achieve $\\epsilon$-error in the 2-Wasserstein distance for non-log-concave distributions, low-precision SGHMC achieves quadratic improvement ($\\widetilde{\\mathbf{O}}\\left({\\epsilon^{-2}{\\mu^*}^{-2}\\log^2\\left({\\epsilon^{-1}}\\right)}\\right)$) compared to the state-of-the-art low-precision sampler, Stochastic Gradient Langevin Dynamics (SGLD) ($\\widetilde{\\mathbf{O}}\\left({{\\epsilon}^{-4}{\\lambda^{*}}^{-1}\\log^5\\left({\\epsilon^{-1}}\\right)}\\right)$). Moreover, we prove that low-precision SGHMC is more robust to the quantization error compared to low-precision SGLD due to the robustness of the momentum-based update w.r.t. gradient noise. Empirically, we conduct experiments on synthetic data, and {MNIST, CIFAR-10 \\& CIFAR-100} datasets, which validate our theoretical findings. Our study highlights the potential of low-precision SGHMC as an efficient and accurate sampling method for large-scale and resource-limited machine learning.", "categories": ["cs.LG"]}
+{"id": "2310.17852", "date": "2023-10-27", "title": "Function Space Bayesian Pseudocoreset for Bayesian Neural Networks", "abstract": "A Bayesian pseudocoreset is a compact synthetic dataset summarizing essential information of a large-scale dataset and thus can be used as a proxy dataset for scalable Bayesian inference. Typically, a Bayesian pseudocoreset is constructed by minimizing a divergence measure between the posterior conditioning on the pseudocoreset and the posterior conditioning on the full dataset. However, evaluating the divergence can be challenging, particularly for the models like deep neural networks having high-dimensional parameters. In this paper, we propose a novel Bayesian pseudocoreset construction method that operates on a function space. Unlike previous methods, which construct and match the coreset and full data posteriors in the space of model parameters (weights), our method constructs variational approximations to the coreset posterior on a function space and matches it to the full data posterior in the function space. By working directly on the function space, our method could bypass several challenges that may arise when working on a weight space, including limited scalability and multi-modality issue. Through various experiments, we demonstrate that the Bayesian pseudocoresets constructed from our method enjoys enhanced uncertainty quantification and better robustness across various model architectures.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2310.19608", "date": "2023-10-30", "title": "On Feynman--Kac training of partial Bayesian neural networks", "abstract": "Recently, partial Bayesian neural networks (pBNNs), which only consider a subset of the parameters to be stochastic, were shown to perform competitively with full Bayesian neural networks. However, pBNNs are often multi-modal in the latent variable space and thus challenging to approximate with parametric models. To address this problem, we propose an efficient sampling-based training strategy, wherein the training of a pBNN is formulated as simulating a Feynman--Kac model. We then describe variations of sequential Monte Carlo samplers that allow us to simultaneously estimate the parameters and the latent posterior distribution of this model at a tractable computational cost. Using various synthetic and real-world datasets we show that our proposed training scheme outperforms the state of the art in terms of predictive performance.", "categories": ["cs.LG"]}
+{"id": "2310.20447", "date": "2023-10-31", "title": "Efficient Bayesian Learning Curve Extrapolation using Prior-Data Fitted Networks", "abstract": "Learning curve extrapolation aims to predict model performance in later epochs of training, based on the performance in earlier epochs. In this work, we argue that, while the inherent uncertainty in the extrapolation of learning curves warrants a Bayesian approach, existing methods are (i) overly restrictive, and/or (ii) computationally expensive. We describe the first application of prior-data fitted neural networks (PFNs) in this context. A PFN is a transformer, pre-trained on data generated from a prior, to perform approximate Bayesian inference in a single forward pass. We propose LC-PFN, a PFN trained to extrapolate 10 million artificial right-censored learning curves generated from a parametric prior proposed in prior art using MCMC. We demonstrate that LC-PFN can approximate the posterior predictive distribution more accurately than MCMC, while being over 10 000 times faster. We also show that the same LC-PFN achieves competitive performance extrapolating a total of 20 000 real learning curves from four learning curve benchmarks (LCBench, NAS-Bench-201, Taskset, and PD1) that stem from training a wide range of model architectures (MLPs, CNNs, RNNs, and Transformers) on 53 different datasets with varying input modalities (tabular, image, text, and protein data). Finally, we investigate its potential in the context of model selection and find that a simple LC-PFN based predictive early stopping criterion obtains 2 - 6x speed-ups on 45 of these datasets, at virtually no overhead.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2311.08309", "date": "2023-11-14", "title": "Introducing an Improved Information-Theoretic Measure of Predictive Uncertainty", "abstract": "Applying a machine learning model for decision-making in the real world requires to distinguish what the model knows from what it does not. A critical factor in assessing the knowledge of a model is to quantify its predictive uncertainty. Predictive uncertainty is commonly measured by the entropy of the Bayesian model average (BMA) predictive distribution. Yet, the properness of this current measure of predictive uncertainty was recently questioned. We provide new insights regarding those limitations. Our analyses show that the current measure erroneously assumes that the BMA predictive distribution is equivalent to the predictive distribution of the true model that generated the dataset. Consequently, we introduce a theoretically grounded measure to overcome these limitations. We experimentally verify the benefits of our introduced measure of predictive uncertainty. We find that our introduced measure behaves more reasonably in controlled synthetic tasks. Moreover, our evaluations on ImageNet demonstrate that our introduced measure is advantageous in real-world applications utilizing predictive uncertainty.", "categories": ["cs.LG"]}
+{"id": "2311.09491", "date": "2023-11-16", "title": "Spatial Bayesian Neural Networks", "abstract": "interpretable, and well understood models that are routinely employed even though, as is revealed through prior and posterior predictive checks, these can poorly characterise the spatial heterogeneity in the underlying process of interest. Here, we propose a new, flexible class of spatial-process models, which we refer to as spatial Bayesian neural networks (SBNNs). An SBNN leverages the representational capacity of a Bayesian neural network; it is tailored to a spatial setting by incorporating a spatial ``embedding layer'' into the network and, possibly, spatially-varying network parameters. An SBNN is calibrated by matching its finite-dimensional distribution at locations on a fine gridding of space to that of a target process of interest. That process could be easy to simulate from or we may have many realisations from it. We propose several variants of SBNNs, most of which are able to match the finite-dimensional distribution of the target process at the selected grid better than conventional BNNs of similar complexity. We also show that an SBNN can be used to represent a variety of spatial processes often used in practice, such as Gaussian processes, lognormal processes, and max-stable processes. We briefly discuss the tools that could be used to make inference with SBNNs, and we conclude with a discussion of their advantages and limitations.", "categories": ["cs.LG"]}
+{"id": "2311.11126", "date": "2023-11-18", "title": "Bayesian Neural Networks: A Min-Max Game Framework", "abstract": "In deep learning, Bayesian neural networks (BNN) provide the role of robustness analysis, and the minimax method is used to be a conservative choice in the traditional Bayesian field. In this paper, we study a conservative BNN with the minimax method and formulate a two-player game between a deterministic neural network $f$ and a sampling stochastic neural network $f + r*\\xi$. From this perspective, we understand the closed-loop neural networks with the minimax loss and reveal their connection to the BNN. We test the models on simple data sets, study their robustness under noise perturbation, and report some issues for searching $r$.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2311.13036", "date": "2023-11-21", "title": "Favour: FAst Variance Operator for Uncertainty Rating", "abstract": "Bayesian Neural Networks (BNN) have emerged as a crucial approach for interpreting ML predictions. By sampling from the posterior distribution, data scientists may estimate the uncertainty of an inference. Unfortunately many inference samples are often needed, the overhead of which greatly hinder BNN's wide adoption. To mitigate this, previous work proposed propagating the first and second moments of the posterior directly through the network. However, on its own this method is even slower than sampling, so the propagated variance needs to be approximated such as assuming independence between neural nodes. The resulting trade-off between quality and inference time did not match even plain Monte Carlo sampling. Our contribution is a more principled variance propagation framework based on \"spiked covariance matrices\", which smoothly interpolates between quality and inference time. This is made possible by a new fast algorithm for updating a diagonal-plus-low-rank matrix approximation under various operations. We tested our algorithm against sampling based MC Dropout and Variational Inference on a number of downstream uncertainty themed tasks, such as calibration and out-of-distribution testing. We find that Favour is as fast as performing 2-3 inference samples, while matching the performance of 10-100 samples. In summary, this work enables the use of BNN in the realm of performance critical tasks where they have previously been out of reach.", "categories": ["cs.LG"]}
+{"id": "2311.14828", "date": "2023-11-24", "title": "Deep Latent Force Models: ODE-based Process Convolutions for Bayesian Deep Learning", "abstract": "Modelling the behaviour of highly nonlinear dynamical systems with robust uncertainty quantification is a challenging task which typically requires approaches specifically designed to address the problem at hand. We introduce a domain-agnostic model to address this issue termed the deep latent force model (DLFM), a deep Gaussian process with physics-informed kernels at each layer, derived from ordinary differential equations using the framework of process convolutions. Two distinct formulations of the DLFM are presented which utilise weight-space and variational inducing points-based Gaussian process approximations, both of which are amenable to doubly stochastic variational inference. We present empirical evidence of the capability of the DLFM to capture the dynamics present in highly nonlinear real-world multi-output time series data. Additionally, we find that the DLFM is capable of achieving comparable performance to a range of non-physics-informed probabilistic models on benchmark univariate regression tasks. We also empirically assess the negative impact of the inducing points framework on the extrapolation capabilities of LFM-based models.", "categories": ["cs.LG"]}
+{"id": "2311.15816", "date": "2023-11-27", "title": "Scale-Dropout: Estimating Uncertainty in Deep Neural Networks Using Stochastic Scale", "abstract": "Uncertainty estimation in Neural Networks (NNs) is vital in improving reliability and confidence in predictions, particularly in safety-critical applications. Bayesian Neural Networks (BayNNs) with Dropout as an approximation offer a systematic approach to quantifying uncertainty, but they inherently suffer from high hardware overhead in terms of power, memory, and computation. Thus, the applicability of BayNNs to edge devices with limited resources or to high-performance applications is challenging. Some of the inherent costs of BayNNs can be reduced by accelerating them in hardware on a Computation-In-Memory (CIM) architecture with spintronic memories and binarizing their parameters. However, numerous stochastic units are required to implement conventional dropout-based BayNN. In this paper, we propose the Scale Dropout, a novel regularization technique for Binary Neural Networks (BNNs), and Monte Carlo-Scale Dropout (MC-Scale Dropout)-based BayNNs for efficient uncertainty estimation. Our approach requires only one stochastic unit for the entire model, irrespective of the model size, leading to a highly scalable Bayesian NN. Furthermore, we introduce a novel Spintronic memory-based CIM architecture for the proposed BayNN that achieves more than $100\\times$ energy savings compared to the state-of-the-art. We validated our method to show up to a $1\\%$ improvement in predictive performance and superior uncertainty estimates compared to related works.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2311.15990", "date": "2023-11-27", "title": "Should We Learn Most Likely Functions or Parameters?", "abstract": "Standard regularized training procedures correspond to maximizing a posterior distribution over parameters, known as maximum a posteriori (MAP) estimation. However, model parameters are of interest only insomuch as they combine with the functional form of a model to provide a function that can make good predictions. Moreover, the most likely parameters under the parameter posterior do not generally correspond to the most likely function induced by the parameter posterior. In fact, we can re-parametrize a model such that any setting of parameters can maximize the parameter posterior. As an alternative, we investigate the benefits and drawbacks of directly estimating the most likely function implied by the model and the data. We show that this procedure leads to pathological solutions when using neural networks and prove conditions under which the procedure is well-behaved, as well as a scalable approximation. Under these conditions, we find that function-space MAP estimation can lead to flatter minima, better generalization, and improved robustness to overfitting.", "categories": ["cs.LG"]}
+{"id": "2312.00232", "date": "2023-11-30", "title": "Uncertainty in Graph Contrastive Learning with Bayesian Neural Networks", "abstract": "Graph contrastive learning has shown great promise when labeled data is scarce, but large unlabeled datasets are available. However, it often does not take uncertainty estimation into account. We show that a variational Bayesian neural network approach can be used to improve not only the uncertainty estimates but also the downstream performance on semi-supervised node-classification tasks. Moreover, we propose a new measure of uncertainty for contrastive learning, that is based on the disagreement in likelihood due to different positive samples.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2312.03213", "date": "2023-12-06", "title": "Bootstrap Your Own Variance", "abstract": "Understanding model uncertainty is important for many applications. We propose Bootstrap Your Own Variance (BYOV), combining Bootstrap Your Own Latent (BYOL), a negative-free Self-Supervised Learning (SSL) algorithm, with Bayes by Backprop (BBB), a Bayesian method for estimating model posteriors. We find that the learned predictive std of BYOV vs. a supervised BBB model is well captured by a Gaussian distribution, providing preliminary evidence that the learned parameter posterior is useful for label free uncertainty estimation. BYOV improves upon the deterministic BYOL baseline (+2.83% test ECE, +1.03% test Brier) and presents better calibration and reliability when tested with various augmentations (eg: +2.4% test ECE, +1.2% test Brier for Salt & Pepper noise).", "categories": ["cs.LG"]}
+{"id": "2312.03824", "date": "2023-12-06", "title": "nbi: the Astronomer's Package for Neural Posterior Estimation", "abstract": "Despite the promise of Neural Posterior Estimation (NPE) methods in astronomy, the adaptation of NPE into the routine inference workflow has been slow. We identify three critical issues: the need for custom featurizer networks tailored to the observed data, the inference inexactness, and the under-specification of physical forward models. To address the first two issues, we introduce a new framework and open-source software nbi (Neural Bayesian Inference), which supports both amortized and sequential NPE. First, nbi provides built-in \"featurizer\" networks with demonstrated efficacy on sequential data, such as light curve and spectra, thus obviating the need for this customization on the user end. Second, we introduce a modified algorithm SNPE-IS, which facilities asymptotically exact inference by using the surrogate posterior under NPE only as a proposal distribution for importance sampling. These features allow nbi to be applied off-the-shelf to astronomical inference problems involving light curves and spectra. We discuss how nbi may serve as an effective alternative to existing methods such as Nested Sampling. Our package is at https://github.com/kmzzhang/nbi.", "categories": ["cs.LG"]}
+{"id": "2312.10464", "date": "2023-12-16", "title": "Identity Curvature Laplace Approximation for Improved Out-of-Distribution Detection", "abstract": "Uncertainty estimation is crucial in safety-critical applications, where robust out-of-distribution (OOD) detection is essential. Traditional Bayesian methods, though effective, are often hindered by high computational demands. As an alternative, Laplace approximation offers a more practical and efficient approach to uncertainty estimation. In this paper, we introduce the Identity Curvature Laplace Approximation (ICLA), a novel method that challenges the conventional posterior covariance formulation by using identity curvature and optimizing prior precision. This innovative design significantly enhances OOD detection performance on well-known datasets such as CIFAR-10, CIFAR-100, and ImageNet, while maintaining calibration scores. We attribute this improvement to the alignment issues between typical feature embeddings and curvature as measured by the Fisher information matrix. Our findings are further supported by demonstrating that incorporating Fisher penalty or sharpness-aware minimization techniques can greatly enhance the uncertainty estimation capabilities of standard Laplace approximation.", "categories": ["cs.AI", "cs.CV", "cs.LG"]}
+{"id": "2312.10494", "date": "2023-12-16", "title": "Do Bayesian Neural Networks Improve Weapon System Predictive Maintenance?", "abstract": "We implement a Bayesian inference process for Neural Networks to model the time to failure of highly reliable weapon systems with interval-censored data and time-varying covariates. We analyze and benchmark our approach, LaplaceNN, on synthetic and real datasets with standard classification metrics such as Receiver Operating Characteristic (ROC) Area Under Curve (AUC) Precision-Recall (PR) AUC, and reliability curve visualizations.", "categories": ["cs.LG"]}
+{"id": "2312.14027", "date": "2023-12-21", "title": "AdamMCMC: Combining Metropolis Adjusted Langevin with Momentum-based Optimization", "abstract": "Uncertainty estimation is a key issue when considering the application of deep neural network methods in science and engineering. In this work, we introduce a novel algorithm that quantifies epistemic uncertainty via Monte Carlo sampling from a tempered posterior distribution. It combines the well established Metropolis Adjusted Langevin Algorithm (MALA) with momentum-based optimization using Adam and leverages a prolate proposal distribution, to efficiently draw from the posterior. We prove that the constructed chain admits the Gibbs posterior as invariant distribution and approximates this posterior in total variation distance. Furthermore, we demonstrate the efficiency of the resulting algorithm and the merit of the proposed changes on a state-of-the-art classifier from high-energy particle physics.", "categories": ["cs.LG"]}
+{"id": "2312.15297", "date": "2023-12-23", "title": "Make Me a BNN: A Simple Strategy for Estimating Bayesian Uncertainty from Pre-trained Models", "abstract": "Deep Neural Networks (DNNs) are powerful tools for various computer vision tasks, yet they often struggle with reliable uncertainty quantification - a critical requirement for real-world applications. Bayesian Neural Networks (BNN) are equipped for uncertainty estimation but cannot scale to large DNNs that are highly unstable to train. To address this challenge, we introduce the Adaptable Bayesian Neural Network (ABNN), a simple and scalable strategy to seamlessly transform DNNs into BNNs in a post-hoc manner with minimal computational and training overheads. ABNN preserves the main predictive properties of DNNs while enhancing their uncertainty quantification abilities through simple BNN adaptation layers (attached to normalization layers) and a few fine-tuning steps on pre-trained models. We conduct extensive experiments across multiple datasets for image classification and semantic segmentation tasks, and our results demonstrate that ABNN achieves state-of-the-art performance without the computational budget typically associated with ensemble methods.", "categories": ["cs.CV", "cs.LG"]}
+{"id": "2312.17199", "date": "2023-12-28", "title": "Tractable Function-Space Variational Inference in Bayesian Neural Networks", "abstract": "Reliable predictive uncertainty estimation plays an important role in enabling the deployment of neural networks to safety-critical settings. A popular approach for estimating the predictive uncertainty of neural networks is to define a prior distribution over the network parameters, infer an approximate posterior distribution, and use it to make stochastic predictions. However, explicit inference over neural network parameters makes it difficult to incorporate meaningful prior information about the data-generating process into the model. In this paper, we pursue an alternative approach. Recognizing that the primary object of interest in most settings is the distribution over functions induced by the posterior distribution over neural network parameters, we frame Bayesian inference in neural networks explicitly as inferring a posterior distribution over functions and propose a scalable function-space variational inference method that allows incorporating prior information and results in reliable predictive uncertainty estimates. We show that the proposed method leads to state-of-the-art uncertainty estimation and predictive performance on a range of prediction tasks and demonstrate that it performs well on a challenging safety-critical medical diagnosis task in which reliable uncertainty estimation is essential.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2312.17411", "date": "2023-12-29", "title": "Generative Posterior Networks for Approximately Bayesian Epistemic Uncertainty Estimation", "abstract": "In many real-world problems, there is a limited set of training data, but an abundance of unlabeled data. We propose a new method, Generative Posterior Networks (GPNs), that uses unlabeled data to estimate epistemic uncertainty in high-dimensional problems. A GPN is a generative model that, given a prior distribution over functions, approximates the posterior distribution directly by regularizing the network towards samples from the prior. We prove theoretically that our method indeed approximates the Bayesian posterior and show empirically that it improves epistemic uncertainty estimation and scalability over competing methods.", "categories": ["cs.LG"]}
+{"id": "2401.00611", "date": "2023-12-31", "title": "A Compact Representation for Bayesian Neural Networks By Removing Permutation Symmetry", "abstract": "Bayesian neural networks (BNNs) are a principled approach to modeling predictive uncertainties in deep learning, which are important in safety-critical applications. Since exact Bayesian inference over the weights in a BNN is intractable, various approximate inference methods exist, among which sampling methods such as Hamiltonian Monte Carlo (HMC) are often considered the gold standard. While HMC provides high-quality samples, it lacks interpretable summary statistics because its sample mean and variance is meaningless in neural networks due to permutation symmetry. In this paper, we first show that the role of permutations can be meaningfully quantified by a number of transpositions metric. We then show that the recently proposed rebasin method allows us to summarize HMC samples into a compact representation that provides a meaningful explicit uncertainty estimate for each weight in a neural network, thus unifying sampling methods with variational inference. We show that this compact representation allows us to compare trained BNNs directly in weight space across sampling methods and variational inference, and to efficiently prune neural networks trained without explicit Bayesian frameworks by exploiting uncertainty estimates from HMC.", "categories": ["cs.AI", "cs.LG"]}

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+{"id": "2401.04744", "date": "2024-01-09", "title": "Testing Spintronics Implemented Monte Carlo Dropout-Based Bayesian Neural Networks", "abstract": "Bayesian Neural Networks (BayNNs) can inherently estimate predictive uncertainty, facilitating informed decision-making. Dropout-based BayNNs are increasingly implemented in spintronics-based computation-in-memory architectures for resource-constrained yet high-performance safety-critical applications. Although uncertainty estimation is important, the reliability of Dropout generation and BayNN computation is equally important for target applications but is overlooked in existing works. However, testing BayNNs is significantly more challenging compared to conventional NNs, due to their stochastic nature. In this paper, we present for the first time the model of the non-idealities of the spintronics-based Dropout module and analyze their impact on uncertainty estimates and accuracy. Furthermore, we propose a testing framework based on repeatability ranking for Dropout-based BayNN with up to $100\\%$ fault coverage while using only $0.2\\%$ of training data as test vectors.", "categories": ["cs.LG"]}
+{"id": "2401.11627", "date": "2024-01-21", "title": "Tight Verification of Probabilistic Robustness in Bayesian Neural Networks", "abstract": "We introduce two algorithms for computing tight guarantees on the probabilistic robustness of Bayesian Neural Networks (BNNs). Computing robustness guarantees for BNNs is a significantly more challenging task than verifying the robustness of standard Neural Networks (NNs) because it requires searching the parameters' space for safe weights. Moreover, tight and complete approaches for the verification of standard NNs, such as those based on Mixed-Integer Linear Programming (MILP), cannot be directly used for the verification of BNNs because of the polynomial terms resulting from the consecutive multiplication of variables encoding the weights. Our algorithms efficiently and effectively search the parameters' space for safe weights by using iterative expansion and the network's gradient and can be used with any verification algorithm of choice for BNNs. In addition to proving that our algorithms compute tighter bounds than the SoA, we also evaluate our algorithms against the SoA on standard benchmarks, such as MNIST and CIFAR10, showing that our algorithms compute bounds up to 40% tighter than the SoA.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2401.12418", "date": "2024-01-23", "title": "Towards Improved Variational Inference for Deep Bayesian Models", "abstract": "Deep learning has revolutionized the last decade, being at the forefront of extraordinary advances in a wide range of tasks including computer vision, natural language processing, and reinforcement learning, to name but a few. However, it is well-known that deep models trained via maximum likelihood estimation tend to be overconfident and give poorly-calibrated predictions. Bayesian deep learning attempts to address this by placing priors on the model parameters, which are then combined with a likelihood to perform posterior inference. Unfortunately, for deep models, the true posterior is intractable, forcing the user to resort to approximations. In this thesis, we explore the use of variational inference (VI) as an approximation, as it is unique in simultaneously approximating the posterior and providing a lower bound to the marginal likelihood. If tight enough, this lower bound can be used to optimize hyperparameters and to facilitate model selection. However, this capacity has rarely been used to its full extent for Bayesian neural networks, likely because the approximate posteriors typically used in practice can lack the flexibility to effectively bound the marginal likelihood. We therefore explore three aspects of Bayesian learning for deep models: 1) we ask whether it is necessary to perform inference over as many parameters as possible, or whether it is reasonable to treat many of them as optimizable hyperparameters; 2) we propose a variational posterior that provides a unified view of inference in Bayesian neural networks and deep Gaussian processes; 3) we demonstrate how VI can be improved in certain deep Gaussian process models by analytically removing symmetries from the posterior, and performing inference on Gram matrices instead of features. We hope that our contributions will provide a stepping stone to fully realize the promises of VI in the future.", "categories": ["cs.LG"]}
+{"id": "2401.12950", "date": "2024-01-23", "title": "Bayesian Semi-structured Subspace Inference", "abstract": "Semi-structured regression models enable the joint modeling of interpretable structured and complex unstructured feature effects. The structured model part is inspired by statistical models and can be used to infer the input-output relationship for features of particular importance. The complex unstructured part defines an arbitrary deep neural network and thereby provides enough flexibility to achieve competitive prediction performance. While these models can also account for aleatoric uncertainty, there is still a lack of work on accounting for epistemic uncertainty. In this paper, we address this problem by presenting a Bayesian approximation for semi-structured regression models using subspace inference. To this end, we extend subspace inference for joint posterior sampling from a full parameter space for structured effects and a subspace for unstructured effects. Apart from this hybrid sampling scheme, our method allows for tunable complexity of the subspace and can capture multiple minima in the loss landscape. Numerical experiments validate our approach's efficacy in recovering structured effect parameter posteriors in semi-structured models and approaching the full-space posterior distribution of MCMC for increasing subspace dimension. Further, our approach exhibits competitive predictive performance across simulated and real-world datasets.", "categories": ["cs.LG"]}
+{"id": "2401.17042", "date": "2024-01-30", "title": "Forecasting VIX using Bayesian Deep Learning", "abstract": "Recently, deep learning techniques are gradually replacing traditional statistical and machine learning models as the first choice for price forecasting tasks. In this paper, we leverage probabilistic deep learning for inferring the volatility index VIX. We employ the probabilistic counterpart of WaveNet, Temporal Convolutional Network (TCN), and Transformers. We show that TCN outperforms all models with an RMSE around 0.189. In addition, it has been well known that modern neural networks provide inaccurate uncertainty estimates. For solving this problem, we use the standard deviation scaling to calibrate the networks. Furthermore, we found out that MNF with Gaussian prior outperforms Reparameterization Trick and Flipout models in terms of precision and uncertainty predictions. Finally, we claim that MNF with Cauchy and LogUniform prior distributions yield well calibrated TCN and WaveNet networks being the former that best infer the VIX values.", "categories": ["cs.LG"]}
+{"id": "2402.00809", "date": "2024-02-01", "title": "Position: Bayesian Deep Learning is Needed in the Age of Large-Scale AI", "abstract": "In the current landscape of deep learning research, there is a predominant emphasis on achieving high predictive accuracy in supervised tasks involving large image and language datasets. However, a broader perspective reveals a multitude of overlooked metrics, tasks, and data types, such as uncertainty, active and continual learning, and scientific data, that demand attention. Bayesian deep learning (BDL) constitutes a promising avenue, offering advantages across these diverse settings. This paper posits that BDL can elevate the capabilities of deep learning. It revisits the strengths of BDL, acknowledges existing challenges, and highlights some exciting research avenues aimed at addressing these obstacles. Looking ahead, the discussion focuses on possible ways to combine large-scale foundation models with BDL to unlock their full potential.", "categories": ["cs.LG"]}
+{"id": "2402.01098", "date": "2024-02-02", "title": "Bayesian Deep Learning for Remaining Useful Life Estimation via Stein Variational Gradient Descent", "abstract": "A crucial task in predictive maintenance is estimating the remaining useful life of physical systems. In the last decade, deep learning has improved considerably upon traditional model-based and statistical approaches in terms of predictive performance. However, in order to optimally plan maintenance operations, it is also important to quantify the uncertainty inherent to the predictions. This issue can be addressed by turning standard frequentist neural networks into Bayesian neural networks, which are naturally capable of providing confidence intervals around the estimates. Several methods exist for training those models. Researchers have focused mostly on parametric variational inference and sampling-based techniques, which notoriously suffer from limited approximation power and large computational burden, respectively. In this work, we use Stein variational gradient descent, a recently proposed algorithm for approximating intractable distributions that overcomes the drawbacks of the aforementioned techniques. In particular, we show through experimental studies on simulated run-to-failure turbofan engine degradation data that Bayesian deep learning models trained via Stein variational gradient descent consistently outperform with respect to convergence speed and predictive performance both the same models trained via parametric variational inference and their frequentist counterparts trained via backpropagation. Furthermore, we propose a method to enhance performance based on the uncertainty information provided by the Bayesian models. We release the source code at https://github.com/lucadellalib/bdl-rul-svgd.", "categories": ["cs.LG"]}
+{"id": "2402.01484", "date": "2024-02-02", "title": "Connecting the Dots: Is Mode-Connectedness the Key to Feasible Sample-Based Inference in Bayesian Neural Networks?", "abstract": "A major challenge in sample-based inference (SBI) for Bayesian neural networks is the size and structure of the networks' parameter space. Our work shows that successful SBI is possible by embracing the characteristic relationship between weight and function space, uncovering a systematic link between overparameterization and the difficulty of the sampling problem. Through extensive experiments, we establish practical guidelines for sampling and convergence diagnosis. As a result, we present a deep ensemble initialized approach as an effective solution with competitive performance and uncertainty quantification.", "categories": ["cs.LG"]}
+{"id": "2402.02111", "date": "2024-02-03", "title": "Accelerating Look-ahead in Bayesian Optimization: Multilevel Monte Carlo is All you Need", "abstract": "We leverage multilevel Monte Carlo (MLMC) to improve the performance of multi-step look-ahead Bayesian optimization (BO) methods that involve nested expectations and maximizations. Often these expectations must be computed by Monte Carlo (MC). The complexity rate of naive MC degrades for nested operations, whereas MLMC is capable of achieving the canonical MC convergence rate for this type of problem, independently of dimension and without any smoothness assumptions. Our theoretical study focuses on the approximation improvements for twoand three-step look-ahead acquisition functions, but, as we discuss, the approach is generalizable in various ways, including beyond the context of BO. Our findings are verified numerically and the benefits of MLMC for BO are illustrated on several benchmark examples. Code is available at https://github.com/Shangda-Yang/MLMCBO .", "categories": ["cs.LG"]}
+{"id": "2402.03495", "date": "2024-02-05", "title": "Partially Stochastic Infinitely Deep Bayesian Neural Networks", "abstract": "In this paper, we present Partially Stochastic Infinitely Deep Bayesian Neural Networks, a novel family of architectures that integrates partial stochasticity into the framework of infinitely deep neural networks. Our new class of architectures is designed to improve the computational efficiency of existing architectures at training and inference time. To do this, we leverage the advantages of partial stochasticity in the infinite-depth limit which include the benefits of full stochasticity e.g. robustness, uncertainty quantification, and memory efficiency, whilst improving their limitations around computational complexity. We present a variety of architectural configurations, offering flexibility in network design including different methods for weight partition. We also provide mathematical guarantees on the expressivity of our models by establishing that our network family qualifies as Universal Conditional Distribution Approximators. Lastly, empirical evaluations across multiple tasks show that our proposed architectures achieve better downstream task performance and uncertainty quantification than their counterparts while being significantly more efficient. The code can be found at \\url{https://github.com/Sergio20f/part_stoch_inf_deep}", "categories": ["cs.LG"]}
+{"id": "2402.06173", "date": "2024-02-09", "title": "Comparison of parallel SMC and MCMC for Bayesian deep learning", "abstract": "This work systematically compares parallel implementations of consistent (asymptotically unbiased) Bayesian deep learning algorithms: sequential Monte Carlo sampler (SMC$_\\parallel$) or Markov chain Monte Carlo (MCMC$_\\parallel$). We provide a proof of convergence for SMC$_\\parallel$ showing that it theoretically achieves the same level of convergence as a single monolithic SMC sampler, while the reduced communication lowers wall-clock time. It is well-known that the first samples from MCMC need to be discarded to eliminate initialization bias, and that the number of discarded samples must grow like the logarithm of the number of parallel chains to control that bias for MCMC$_\\parallel$. A systematic empirical numerical study on MNIST, CIFAR, and IMDb, reveals that parallel implementations of both methods perform comparably to non-parallel implementations in terms of performance and total cost, and also comparably to each other. However, both methods still require a large wall-clock time, and suffer from catastrophic non-convergence if they aren't run for long enough.", "categories": ["cs.LG"]}
+{"id": "2402.07366", "date": "2024-02-12", "title": "Bayesian Deep Learning Via Expectation Maximization and Turbo Deep Approximate Message Passing", "abstract": "Efficient learning and model compression algorithm for deep neural network (DNN) is a key workhorse behind the rise of deep learning (DL). In this work, we propose a message passing based Bayesian deep learning algorithm called EM-TDAMP to avoid the drawbacks of traditional stochastic gradient descent (SGD) based learning algorithms and regularization-based model compression methods. Specifically, we formulate the problem of DNN learning and compression as a sparse Bayesian inference problem, in which group sparse prior is employed to achieve structured model compression. Then, we propose an expectation maximization (EM) framework to estimate posterior distributions for parameters (E-step) and update hyperparameters (M-step), where the E-step is realized by a newly proposed turbo deep approximate message passing (TDAMP) algorithm. We further extend the EM-TDAMP and propose a novel Bayesian federated learning framework, in which and the clients perform TDAMP to efficiently calculate the local posterior distributions based on the local data, and the central server first aggregates the local posterior distributions to update the global posterior distributions and then update hyperparameters based on EM to accelerate convergence. We detail the application of EM-TDAMP to Boston housing price prediction and handwriting recognition, and present extensive numerical results to demonstrate the advantages of EM-TDAMP.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2402.10727", "date": "2024-02-16", "title": "From Risk to Uncertainty: Generating Predictive Uncertainty Measures via Bayesian Estimation", "abstract": "There are various measures of predictive uncertainty in the literature, but their relationships to each other remain unclear. This paper uses a decomposition of statistical pointwise risk into components, associated with different sources of predictive uncertainty, namely aleatoric uncertainty (inherent data variability) and epistemic uncertainty (model-related uncertainty). Together with Bayesian methods, applied as an approximation, we build a framework that allows one to generate different predictive uncertainty measures. We validate our method on image datasets by evaluating its performance in detecting out-of-distribution and misclassified instances using the AUROC metric. The experimental results confirm that the measures derived from our framework are useful for the considered downstream tasks.", "categories": ["cs.LG"]}
+{"id": "2402.11025", "date": "2024-02-16", "title": "Training Bayesian Neural Networks with Sparse Subspace Variational Inference", "abstract": "Bayesian neural networks (BNNs) offer uncertainty quantification but come with the downside of substantially increased training and inference costs. Sparse BNNs have been investigated for efficient inference, typically by either slowly introducing sparsity throughout the training or by post-training compression of dense BNNs. The dilemma of how to cut down massive training costs remains, particularly given the requirement to learn about the uncertainty. To solve this challenge, we introduce Sparse Subspace Variational Inference (SSVI), the first fully sparse BNN framework that maintains a consistently highly sparse Bayesian model throughout the training and inference phases. Starting from a randomly initialized low-dimensional sparse subspace, our approach alternately optimizes the sparse subspace basis selection and its associated parameters. While basis selection is characterized as a non-differentiable problem, we approximate the optimal solution with a removal-and-addition strategy, guided by novel criteria based on weight distribution statistics. Our extensive experiments show that SSVI sets new benchmarks in crafting sparse BNNs, achieving, for instance, a 10-20x compression in model size with under 3\\% performance drop, and up to 20x FLOPs reduction during training compared with dense VI training. Remarkably, SSVI also demonstrates enhanced robustness to hyperparameters, reducing the need for intricate tuning in VI and occasionally even surpassing VI-trained dense BNNs on both accuracy and uncertainty metrics.", "categories": ["cs.LG"]}
+{"id": "2402.11179", "date": "2024-02-17", "title": "Uncertainty Quantification of Graph Convolution Neural Network Models of Evolving Processes", "abstract": "The application of neural network models to scientific machine learning tasks has proliferated in recent years. In particular, neural network models have proved to be adept at modeling processes with spatial-temporal complexity. Nevertheless, these highly parameterized models have garnered skepticism in their ability to produce outputs with quantified error bounds over the regimes of interest. Hence there is a need to find uncertainty quantification methods that are suitable for neural networks. In this work we present comparisons of the parametric uncertainty quantification of neural networks modeling complex spatial-temporal processes with Hamiltonian Monte Carlo and Stein variational gradient descent and its projected variant. Specifically we apply these methods to graph convolutional neural network models of evolving systems modeled with recurrent neural network and neural ordinary differential equations architectures. We show that Stein variational inference is a viable alternative to Monte Carlo methods with some clear advantages for complex neural network models. For our exemplars, Stein variational interference gave similar uncertainty profiles through time compared to Hamiltonian Monte Carlo, albeit with generally more generous variance.Projected Stein variational gradient descent also produced similar uncertainty profiles to the non-projected counterpart, but large reductions in the active weight space were confounded by the stability of the neural network predictions and the convoluted likelihood landscape.", "categories": ["cs.LG"]}
+{"id": "2402.12175", "date": "2024-02-19", "title": "Learning Discretized Bayesian Networks with GOMEA", "abstract": "Bayesian networks model relationships between random variables under uncertainty and can be used to predict the likelihood of events and outcomes while incorporating observed evidence. From an eXplainable AI (XAI) perspective, such models are interesting as they tend to be compact. Moreover, captured relations can be directly inspected by domain experts. In practice, data is often real-valued. Unless assumptions of normality can be made, discretization is often required. The optimal discretization, however, depends on the relations modelled between the variables. This complicates learning Bayesian networks from data. For this reason, most literature focuses on learning conditional dependencies between sets of variables, called structure learning. In this work, we extend an existing state-of-the-art structure learning approach based on the Gene-pool Optimal Mixing Evolutionary Algorithm (GOMEA) to jointly learn variable discretizations. The proposed Discretized Bayesian Network GOMEA (DBN-GOMEA) obtains similar or better results than the current state-of-the-art when tasked to retrieve randomly generated ground-truth networks. Moreover, leveraging a key strength of evolutionary algorithms, we can straightforwardly perform DBN learning multi-objectively. We show how this enables incorporating expert knowledge in a uniquely insightful fashion, finding multiple DBNs that trade-off complexity, accuracy, and the difference with a pre-determined expert network.", "categories": ["cs.LG"]}
+{"id": "2402.13410", "date": "2024-02-20", "title": "Bayesian Neural Networks with Domain Knowledge Priors", "abstract": "Bayesian neural networks (BNNs) have recently gained popularity due to their ability to quantify model uncertainty. However, specifying a prior for BNNs that captures relevant domain knowledge is often extremely challenging. In this work, we propose a framework for integrating general forms of domain knowledge (i.e., any knowledge that can be represented by a loss function) into a BNN prior through variational inference, while enabling computationally efficient posterior inference and sampling. Specifically, our approach results in a prior over neural network weights that assigns high probability mass to models that better align with our domain knowledge, leading to posterior samples that also exhibit this behavior. We show that BNNs using our proposed domain knowledge priors outperform those with standard priors (e.g., isotropic Gaussian, Gaussian process), successfully incorporating diverse types of prior information such as fairness, physics rules, and healthcare knowledge and achieving better predictive performance. We also present techniques for transferring the learned priors across different model architectures, demonstrating their broad utility across various settings.", "categories": ["cs.LG"]}
+{"id": "2402.14532", "date": "2024-02-22", "title": "A Framework for Variational Inference of Lightweight Bayesian Neural Networks with Heteroscedastic Uncertainties", "abstract": "Obtaining heteroscedastic predictive uncertainties from a Bayesian Neural Network (BNN) is vital to many applications. Often, heteroscedastic aleatoric uncertainties are learned as outputs of the BNN in addition to the predictive means, however doing so may necessitate adding more learnable parameters to the network. In this work, we demonstrate that both the heteroscedastic aleatoric and epistemic variance can be embedded into the variances of learned BNN parameters, improving predictive performance for lightweight networks. By complementing this approach with a moment propagation approach to inference, we introduce a relatively simple framework for sampling-free variational inference suitable for lightweight BNNs.", "categories": ["cs.LG"]}
+{"id": "2403.01272", "date": "2024-03-02", "title": "Can a Confident Prior Replace a Cold Posterior?", "abstract": "Benchmark datasets used for image classification tend to have very low levels of label noise. When Bayesian neural networks are trained on these datasets, they often underfit, misrepresenting the aleatoric uncertainty of the data. A common solution is to cool the posterior, which improves fit to the training data but is challenging to interpret from a Bayesian perspective. We explore whether posterior tempering can be replaced by a confidence-inducing prior distribution. First, we introduce a \"DirClip\" prior that is practical to sample and nearly matches the performance of a cold posterior. Second, we introduce a \"confidence prior\" that directly approximates a cold likelihood in the limit of decreasing temperature but cannot be easily sampled. Lastly, we provide several general insights into confidence-inducing priors, such as when they might diverge and how fine-tuning can mitigate numerical instability.", "categories": ["cs.LG"]}
+{"id": "2403.02311", "date": "2024-03-04", "title": "Bayesian Uncertainty Estimation by Hamiltonian Monte Carlo: Applications to Cardiac MRI Segmentation", "abstract": "Deep learning (DL)-based methods have achieved state-of-the-art performance for many medical image segmentation tasks. Nevertheless, recent studies show that deep neural networks (DNNs) can be miscalibrated and overconfident, leading to \"silent failures\" that are risky for clinical applications. Bayesian DL provides an intuitive approach to DL failure detection, based on posterior probability estimation. However, the posterior is intractable for large medical image segmentation DNNs. To tackle this challenge, we propose a Bayesian learning framework using Hamiltonian Monte Carlo (HMC), tempered by cold posterior (CP) to accommodate medical data augmentation, named HMC-CP. For HMC computation, we further propose a cyclical annealing strategy, capturing both local and global geometries of the posterior distribution, enabling highly efficient Bayesian DNN training with the same computational budget as training a single DNN. The resulting Bayesian DNN outputs an ensemble segmentation along with the segmentation uncertainty. We evaluate the proposed HMC-CP extensively on cardiac magnetic resonance image (MRI) segmentation, using in-domain steady-state free precession (SSFP) cine images as well as out-of-domain datasets of quantitative T1 and T2 mapping. Our results show that the proposed method improves both segmentation accuracy and uncertainty estimation for in- and out-of-domain data, compared with well-established baseline methods such as Monte Carlo Dropout and Deep Ensembles. Additionally, we establish a conceptual link between HMC and the commonly known stochastic gradient descent (SGD) and provide general insight into the uncertainty of DL. This uncertainty is implicitly encoded in the training dynamics but often overlooked. With reliable uncertainty estimation, our method provides a promising direction toward trustworthy DL in clinical applications.", "categories": ["cs.CV"]}
+{"id": "2403.04810", "date": "2024-03-06", "title": "Restricted Bayesian Neural Network", "abstract": "Modern deep learning tools are remarkably effective in addressing intricate problems. However, their operation as black-box models introduces increased uncertainty in predictions. Additionally, they contend with various challenges, including the need for substantial storage space in large networks, issues of overfitting, underfitting, vanishing gradients, and more. This study explores the concept of Bayesian Neural Networks, presenting a novel architecture designed to significantly alleviate the storage space complexity of a network. Furthermore, we introduce an algorithm adept at efficiently handling uncertainties, ensuring robust convergence values without becoming trapped in local optima, particularly when the objective function lacks perfect convexity.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2403.07282", "date": "2024-03-12", "title": "Enhancing Transfer Learning with Flexible Nonparametric Posterior Sampling", "abstract": "Transfer learning has recently shown significant performance across various tasks involving deep neural networks. In these transfer learning scenarios, the prior distribution for downstream data becomes crucial in Bayesian model averaging (BMA). While previous works proposed the prior over the neural network parameters centered around the pre-trained solution, such strategies have limitations when dealing with distribution shifts between upstream and downstream data. This paper introduces nonparametric transfer learning (NPTL), a flexible posterior sampling method to address the distribution shift issue within the context of nonparametric learning. The nonparametric learning (NPL) method is a recent approach that employs a nonparametric prior for posterior sampling, efficiently accounting for model misspecification scenarios, which is suitable for transfer learning scenarios that may involve the distribution shift between upstream and downstream tasks. Through extensive empirical validations, we demonstrate that our approach surpasses other baselines in BMA performance.", "categories": ["cs.LG"]}
+{"id": "2403.08609", "date": "2024-03-13", "title": "On the Convergence of Locally Adaptive and Scalable Diffusion-Based Sampling Methods for Deep Bayesian Neural Network Posteriors", "abstract": "Achieving robust uncertainty quantification for deep neural networks represents an important requirement in many real-world applications of deep learning such as medical imaging where it is necessary to assess the reliability of a neural network's prediction. Bayesian neural networks are a promising approach for modeling uncertainties in deep neural networks. Unfortunately, generating samples from the posterior distribution of neural networks is a major challenge. One significant advance in that direction would be the incorporation of adaptive step sizes, similar to modern neural network optimizers, into Monte Carlo Markov chain sampling algorithms without significantly increasing computational demand. Over the past years, several papers have introduced sampling algorithms with claims that they achieve this property. However, do they indeed converge to the correct distribution? In this paper, we demonstrate that these methods can have a substantial bias in the distribution they sample, even in the limit of vanishing step sizes and at full batch size.", "categories": ["cs.LG"]}
+{"id": "2403.10671", "date": "2024-03-15", "title": "Variation Due to Regularization Tractably Recovers Bayesian Deep Learning", "abstract": "Uncertainty quantification in deep learning is crucial for safe and reliable decision-making in downstream tasks. Existing methods quantify uncertainty at the last layer or other approximations of the network which may miss some sources of uncertainty in the model. To address this gap, we propose an uncertainty quantification method for large networks based on variation due to regularization. Essentially, predictions that are more (less) sensitive to the regularization of network parameters are less (more, respectively) certain. This principle can be implemented by deterministically tweaking the training loss during the fine-tuning phase and reflects confidence in the output as a function of all layers of the network. We show that regularization variation (RegVar) provides rigorous uncertainty estimates that, in the infinitesimal limit, exactly recover the Laplace approximation in Bayesian deep learning. We demonstrate its success in several deep learning architectures, showing it can scale tractably with the network size while maintaining or improving uncertainty quantification quality. Our experiments across multiple datasets show that RegVar not only identifies uncertain predictions effectively but also provides insights into the stability of learned representations.", "categories": ["cs.LG"]}
+{"id": "2403.14225", "date": "2024-03-21", "title": "Posterior concentrations of fully-connected Bayesian neural networks with general priors on the weights", "abstract": "Bayesian approaches for training deep neural networks (BNNs) have received significant interest and have been effectively utilized in a wide range of applications. There have been several studies on the properties of posterior concentrations of BNNs. However, most of these studies only demonstrate results in BNN models with sparse or heavy-tailed priors. Surprisingly, no theoretical results currently exist for BNNs using Gaussian priors, which are the most commonly used one. The lack of theory arises from the absence of approximation results of Deep Neural Networks (DNNs) that are non-sparse and have bounded parameters. In this paper, we present a new approximation theory for non-sparse DNNs with bounded parameters. Additionally, based on the approximation theory, we show that BNNs with non-sparse general priors can achieve near-minimax optimal posterior concentration rates to the true model.", "categories": ["cs.LG"]}
+{"id": "2403.15263", "date": "2024-03-22", "title": "Federated Bayesian Deep Learning: The Application of Statistical Aggregation Methods to Bayesian Models", "abstract": "Federated learning (FL) is an approach to training machine learning models that takes advantage of multiple distributed datasets while maintaining data privacy and reducing communication costs associated with sharing local datasets. Aggregation strategies have been developed to pool or fuse the weights and biases of distributed deterministic models; however, modern deterministic deep learning (DL) models are often poorly calibrated and lack the ability to communicate a measure of epistemic uncertainty in prediction, which is desirable for remote sensing platforms and safety-critical applications. Conversely, Bayesian DL models are often well calibrated and capable of quantifying and communicating a measure of epistemic uncertainty along with a competitive prediction accuracy. Unfortunately, because the weights and biases in Bayesian DL models are defined by a probability distribution, simple application of the aggregation methods associated with FL schemes for deterministic models is either impossible or results in sub-optimal performance. In this work, we use independent and identically distributed (IID) and non-IID partitions of the CIFAR-10 dataset and a fully variational ResNet-20 architecture to analyze six different aggregation strategies for Bayesian DL models. Additionally, we analyze the traditional federated averaging approach applied to an approximate Bayesian Monte Carlo dropout model as a lightweight alternative to more complex variational inference methods in FL. We show that aggregation strategy is a key hyperparameter in the design of a Bayesian FL system with downstream effects on accuracy, calibration, uncertainty quantification, training stability, and client compute requirements.", "categories": ["cs.LG"]}
+{"id": "2403.19083", "date": "2024-03-28", "title": "Improving Cancer Imaging Diagnosis with Bayesian Networks and Deep Learning: A Bayesian Deep Learning Approach", "abstract": "With recent advancements in the development of artificial intelligence applications using theories and algorithms in machine learning, many accurate models can be created to train and predict on given datasets. With the realization of the importance of imaging interpretation in cancer diagnosis, this article aims to investigate the theory behind Deep Learning and Bayesian Network prediction models. Based on the advantages and drawbacks of each model, different approaches will be used to construct a Bayesian Deep Learning Model, combining the strengths while minimizing the weaknesses. Finally, the applications and accuracy of the resulting Bayesian Deep Learning approach in the health industry in classifying images will be analyzed.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2404.04425", "date": "2024-04-05", "title": "Bayesian Additive Regression Networks", "abstract": "We apply Bayesian Additive Regression Tree (BART) principles to training an ensemble of small neural networks for regression tasks. Using Markov Chain Monte Carlo, we sample from the posterior distribution of neural networks that have a single hidden layer. To create an ensemble of these, we apply Gibbs sampling to update each network against the residual target value (i.e. subtracting the effect of the other networks). We demonstrate the effectiveness of this technique on several benchmark regression problems, comparing it to equivalent shallow neural networks, BART, and ordinary least squares. Our Bayesian Additive Regression Networks (BARN) provide more consistent and often more accurate results. On test data benchmarks, BARN averaged between 5 to 20 percent lower root mean square error. This error performance does come at the cost, however, of greater computation time. BARN sometimes takes on the order of a minute where competing methods take a second or less. But, BARN without cross-validated hyperparameter tuning takes about the same amount of computation time as tuned other methods. Yet BARN is still typically more accurate.", "categories": ["cs.LG"]}
+{"id": "2404.04498", "date": "2024-04-06", "title": "Bayesian Inference for Consistent Predictions in Overparameterized Nonlinear Regression", "abstract": "The remarkable generalization performance of large-scale models has been challenging the conventional wisdom of the statistical learning theory. Although recent theoretical studies have shed light on this behavior in linear models and nonlinear classifiers, a comprehensive understanding of overparameterization in nonlinear regression models is still lacking. This study explores the predictive properties of overparameterized nonlinear regression within the Bayesian framework, extending the methodology of the adaptive prior considering the intrinsic spectral structure of the data. Posterior contraction is established for generalized linear and single-neuron models with Lipschitz continuous activation functions, demonstrating the consistency in the predictions of the proposed approach. Moreover, the Bayesian framework enables uncertainty estimation of the predictions. The proposed method was validated via numerical simulations and a real data application, showing its ability to achieve accurate predictions and reliable uncertainty estimates. This work provides a theoretical understanding of the advantages of overparameterization and a principled Bayesian approach to large nonlinear models.", "categories": ["cs.LG"]}
+{"id": "2404.04550", "date": "2024-04-06", "title": "NPB-REC: A Non-parametric Bayesian Deep-learning Approach for Undersampled MRI Reconstruction with Uncertainty Estimation", "abstract": "The ability to reconstruct high-quality images from undersampled MRI data is vital in improving MRI temporal resolution and reducing acquisition times. Deep learning methods have been proposed for this task, but the lack of verified methods to quantify the uncertainty in the reconstructed images hampered clinical applicability. We introduce \"NPB-REC\", a non-parametric fully Bayesian framework, for MRI reconstruction from undersampled data with uncertainty estimation. We use Stochastic Gradient Langevin Dynamics during training to characterize the posterior distribution of the network parameters. This enables us to both improve the quality of the reconstructed images and quantify the uncertainty in the reconstructed images. We demonstrate the efficacy of our approach on a multi-coil MRI dataset from the fastMRI challenge and compare it to the baseline End-to-End Variational Network (E2E-VarNet). Our approach outperforms the baseline in terms of reconstruction accuracy by means of PSNR and SSIM ($34.55$, $0.908$ vs. $33.08$, $0.897$, $p<0.01$, acceleration rate $R=8$) and provides uncertainty measures that correlate better with the reconstruction error (Pearson correlation, $R=0.94$ vs. $R=0.91$). Additionally, our approach exhibits better generalization capabilities against anatomical distribution shifts (PSNR and SSIM of $32.38$, $0.849$ vs. $31.63$, $0.836$, $p<0.01$, training on brain data, inference on knee data, acceleration rate $R=8$). NPB-REC has the potential to facilitate the safe utilization of deep learning-based methods for MRI reconstruction from undersampled data. Code and trained models are available at \\url{https://github.com/samahkh/NPB-REC}.", "categories": ["cs.CV"]}
+{"id": "2404.11350", "date": "2024-04-17", "title": "Calibrating Bayesian Learning via Regularization, Confidence Minimization, and Selective Inference", "abstract": "The application of artificial intelligence (AI) models in fields such as engineering is limited by the known difficulty of quantifying the reliability of an AI's decision. A well-calibrated AI model must correctly report its accuracy on in-distribution (ID) inputs, while also enabling the detection of out-of-distribution (OOD) inputs. A conventional approach to improve calibration is the application of Bayesian ensembling. However, owing to computational limitations and model misspecification, practical ensembling strategies do not necessarily enhance calibration. This paper proposes an extension of variational inference (VI)-based Bayesian learning that integrates calibration regularization for improved ID performance, confidence minimization for OOD detection, and selective calibration to ensure a synergistic use of calibration regularization and confidence minimization. The scheme is constructed successively by first introducing calibration-regularized Bayesian learning (CBNN), then incorporating out-of-distribution confidence minimization (OCM) to yield CBNN-OCM, and finally integrating also selective calibration to produce selective CBNN-OCM (SCBNN-OCM). Selective calibration rejects inputs for which the calibration performance is expected to be insufficient. Numerical results illustrate the trade-offs between ID accuracy, ID calibration, and OOD calibration attained by both frequentist and Bayesian learning methods. Among the main conclusions, SCBNN-OCM is seen to achieve best ID and OOD performance as compared to existing state-of-the-art approaches at the cost of rejecting a sufficiently large number of inputs.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2404.11599", "date": "2024-04-17", "title": "Variational Bayesian Last Layers", "abstract": "We introduce a deterministic variational formulation for training Bayesian last layer neural networks. This yields a sampling-free, single-pass model and loss that effectively improves uncertainty estimation. Our variational Bayesian last layer (VBLL) can be trained and evaluated with only quadratic complexity in last layer width, and is thus (nearly) computationally free to add to standard architectures. We experimentally investigate VBLLs, and show that they improve predictive accuracy, calibration, and out of distribution detection over baselines across both regression and classification. Finally, we investigate combining VBLL layers with variational Bayesian feature learning, yielding a lower variance collapsed variational inference method for Bayesian neural networks.", "categories": ["cs.CV", "cs.LG"]}
+{"id": "2404.12923", "date": "2024-04-19", "title": "Probabilistic Numeric SMC Sampling for Bayesian Nonlinear System Identification in Continuous Time", "abstract": "In engineering, accurately modeling nonlinear dynamic systems from data contaminated by noise is both essential and complex. Established Sequential Monte Carlo (SMC) methods, used for the Bayesian identification of these systems, facilitate the quantification of uncertainty in the parameter identification process. A significant challenge in this context is the numerical integration of continuous-time ordinary differential equations (ODEs), crucial for aligning theoretical models with discretely sampled data. This integration introduces additional numerical uncertainty, a factor that is often over looked. To address this issue, the field of probabilistic numerics combines numerical methods, such as numerical integration, with probabilistic modeling to offer a more comprehensive analysis of total uncertainty. By retaining the accuracy of classical deterministic methods, these probabilistic approaches offer a deeper understanding of the uncertainty inherent in the inference process. This paper demonstrates the application of a probabilistic numerical method for solving ODEs in the joint parameter-state identification of nonlinear dynamic systems. The presented approach efficiently identifies latent states and system parameters from noisy measurements. Simultaneously incorporating probabilistic solutions to the ODE in the identification challenge. The methodology's primary advantage lies in its capability to produce posterior distributions over system parameters, thereby representing the inherent uncertainties in both the data and the identification process.", "categories": ["cs.LG"]}
+{"id": "2404.18008", "date": "2024-04-27", "title": "Implicit Generative Prior for Bayesian Neural Networks", "abstract": "Predictive uncertainty quantification is crucial for reliable decision-making in various applied domains. Bayesian neural networks offer a powerful framework for this task. However, defining meaningful priors and ensuring computational efficiency remain significant challenges, especially for complex real-world applications. This paper addresses these challenges by proposing a novel neural adaptive empirical Bayes (NA-EB) framework. NA-EB leverages a class of implicit generative priors derived from low-dimensional distributions. This allows for efficient handling of complex data structures and effective capture of underlying relationships in real-world datasets. The proposed NA-EB framework combines variational inference with a gradient ascent algorithm. This enables simultaneous hyperparameter selection and approximation of the posterior distribution, leading to improved computational efficiency. We establish the theoretical foundation of the framework through posterior and classification consistency. We demonstrate the practical applications of our framework through extensive evaluations on a variety of tasks, including the two-spiral problem, regression, 10 UCI datasets, and image classification tasks on both MNIST and CIFAR-10 datasets. The results of our experiments highlight the superiority of our proposed framework over existing methods, such as sparse variational Bayesian and generative models, in terms of prediction accuracy and uncertainty quantification.", "categories": ["cs.LG"]}
+{"id": "2404.19157", "date": "2024-04-29", "title": "Scalable Bayesian Inference in the Era of Deep Learning: From Gaussian Processes to Deep Neural Networks", "abstract": "Large neural networks trained on large datasets have become the dominant paradigm in machine learning. These systems rely on maximum likelihood point estimates of their parameters, precluding them from expressing model uncertainty. This may result in overconfident predictions and it prevents the use of deep learning models for sequential decision making. This thesis develops scalable methods to equip neural networks with model uncertainty. In particular, we leverage the linearised Laplace approximation to equip pre-trained neural networks with the uncertainty estimates provided by their tangent linear models. This turns the problem of Bayesian inference in neural networks into one of Bayesian inference in conjugate Gaussian-linear models. Alas, the cost of this remains cubic in either the number of network parameters or in the number of observations times output dimensions. By assumption, neither are tractable. We address this intractability by using stochastic gradient descent (SGD) -- the workhorse algorithm of deep learning -- to perform posterior sampling in linear models and their convex duals: Gaussian processes. With this, we turn back to linearised neural networks, finding the linearised Laplace approximation to present a number of incompatibilities with modern deep learning practices -- namely, stochastic optimisation, early stopping and normalisation layers -- when used for hyperparameter learning. We resolve these and construct a sample-based EM algorithm for scalable hyperparameter learning with linearised neural networks. We apply the above methods to perform linearised neural network inference with ResNet-50 (25M parameters) trained on Imagenet (1.2M observations and 1000 output dimensions). Additionally, we apply our methods to estimate uncertainty for 3d tomographic reconstructions obtained with the deep image prior network.", "categories": ["cs.LG"]}
+{"id": "2405.01761", "date": "2024-05-02", "title": "Multivariate Bayesian Last Layer for Regression with Uncertainty Quantification and Decomposition", "abstract": "We present new Bayesian Last Layer neural network models in the setting of multivariate regression under heteroscedastic noise, and propose EM algorithms for parameter learning. Bayesian modeling of a neural network's final layer has the attractive property of uncertainty quantification with a single forward pass. The proposed framework is capable of disentangling the aleatoric and epistemic uncertainty, and can be used to enhance a canonically trained deep neural network with uncertainty-aware capabilities.", "categories": ["cs.LG"]}
+{"id": "2405.02063", "date": "2024-05-03", "title": "Few-sample Variational Inference of Bayesian Neural Networks with Arbitrary Nonlinearities", "abstract": "Bayesian Neural Networks (BNNs) extend traditional neural networks to provide uncertainties associated with their outputs. On the forward pass through a BNN, predictions (and their uncertainties) are made either by Monte Carlo sampling network weights from the learned posterior or by analytically propagating statistical moments through the network. Though flexible, Monte Carlo sampling is computationally expensive and can be infeasible or impractical under resource constraints or for large networks. While moment propagation can ameliorate the computational costs of BNN inference, it can be difficult or impossible for networks with arbitrary nonlinearities, thereby restricting the possible set of network layers permitted with such a scheme. In this work, we demonstrate a simple yet effective approach for propagating statistical moments through arbitrary nonlinearities with only 3 deterministic samples, enabling few-sample variational inference of BNNs without restricting the set of network layers used. Furthermore, we leverage this approach to demonstrate a novel nonlinear activation function that we use to inject physics-informed prior information into output nodes of a BNN.", "categories": ["cs.LG"]}
+{"id": "2405.13535", "date": "2024-05-22", "title": "Addressing the Inconsistency in Bayesian Deep Learning via Generalized Laplace Approximation", "abstract": "In recent years, inconsistency in Bayesian deep learning has attracted significant attention. Tempered or generalized posterior distributions are frequently employed as direct and effective solutions. Nonetheless, the underlying mechanisms and the effectiveness of generalized posteriors remain active research topics. In this work, we interpret posterior tempering as a correction for model misspecification via adjustments to the joint probability, and as a recalibration of priors by reducing aleatoric uncertainty. We also introduce the generalized Laplace approximation, which requires only a simple modification to the Hessian calculation of the regularized loss and provides a flexible and scalable framework for high-quality posterior inference. We evaluate the proposed method on state-of-the-art neural networks and real-world datasets, demonstrating that the generalized Laplace approximation enhances predictive performance.", "categories": ["cs.LG"]}
+{"id": "2405.15047", "date": "2024-05-23", "title": "Credal Wrapper of Model Averaging for Uncertainty Estimation in Classification", "abstract": "This paper presents an innovative approach, called credal wrapper, to formulating a credal set representation of model averaging for Bayesian neural networks (BNNs) and deep ensembles (DEs), capable of improving uncertainty estimation in classification tasks. Given a finite collection of single predictive distributions derived from BNNs or DEs, the proposed credal wrapper approach extracts an upper and a lower probability bound per class, acknowledging the epistemic uncertainty due to the availability of a limited amount of distributions. Such probability intervals over classes can be mapped on a convex set of probabilities (a credal set) from which, in turn, a unique prediction can be obtained using a transformation called intersection probability transformation. In this article, we conduct extensive experiments on several out-of-distribution (OOD) detection benchmarks, encompassing various dataset pairs (CIFAR10/100 vs SVHN/Tiny-ImageNet, CIFAR10 vs CIFAR10-C, CIFAR100 vs CIFAR100-C and ImageNet vs ImageNet-O) and using different network architectures (such as VGG16, ResNet-18/50, EfficientNet B2, and ViT Base). Compared to the BNN and DE baselines, the proposed credal wrapper method exhibits superior performance in uncertainty estimation and achieves a lower expected calibration error on corrupted data.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2405.15579", "date": "2024-05-24", "title": "Generating density nowcasts for U.S. GDP growth with deep learning: Bayes by Backprop and Monte Carlo dropout", "abstract": "Recent results in the literature indicate that artificial neural networks (ANNs) can outperform the dynamic factor model (DFM) in terms of the accuracy of GDP nowcasts. Compared to the DFM, the performance advantage of these highly flexible, nonlinear estimators is particularly evident in periods of recessions and structural breaks. From the perspective of policy-makers, however, nowcasts are the most useful when they are conveyed with uncertainty attached to them. While the DFM and other classical time series approaches analytically derive the predictive (conditional) distribution for GDP growth, ANNs can only produce point nowcasts based on their default training procedure (backpropagation). To fill this gap, first in the literature, we adapt two different deep learning algorithms that enable ANNs to generate density nowcasts for U.S. GDP growth: Bayes by Backprop and Monte Carlo dropout. The accuracy of point nowcasts, defined as the mean of the empirical predictive distribution, is evaluated relative to a naive constant growth model for GDP and a benchmark DFM specification. Using a 1D CNN as the underlying ANN architecture, both algorithms outperform those benchmarks during the evaluation period (2012:Q1 -- 2022:Q4). Furthermore, both algorithms are able to dynamically adjust the location (mean), scale (variance), and shape (skew) of the empirical predictive distribution. The results indicate that both Bayes by Backprop and Monte Carlo dropout can effectively augment the scope and functionality of ANNs, rendering them a fully compatible and competitive alternative for classical time series approaches.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2405.16630", "date": "2024-05-26", "title": "Bayesian Inference with Deep Weakly Nonlinear Networks", "abstract": "We show at a physics level of rigor that Bayesian inference with a fully connected neural network and a shaped nonlinearity of the form $\\phi(t) = t + \\psi t^3/L$ is (perturbatively) solvable in the regime where the number of training datapoints $P$ , the input dimension $N_0$, the network layer widths $N$, and the network depth $L$ are simultaneously large. Our results hold with weak assumptions on the data; the main constraint is that $P < N_0$. We provide techniques to compute the model evidence and posterior to arbitrary order in $1/N$ and at arbitrary temperature. We report the following results from the first-order computation: 1. When the width $N$ is much larger than the depth $L$ and training set size $P$, neural network Bayesian inference coincides with Bayesian inference using a kernel. The value of $\\psi$ determines the curvature of a sphere, hyperbola, or plane into which the training data is implicitly embedded under the feature map. 2. When $LP/N$ is a small constant, neural network Bayesian inference departs from the kernel regime. At zero temperature, neural network Bayesian inference is equivalent to Bayesian inference using a data-dependent kernel, and $LP/N$ serves as an effective depth that controls the extent of feature learning. 3. In the restricted case of deep linear networks ($\\psi=0$) and noisy data, we show a simple data model for which evidence and generalization error are optimal at zero temperature. As $LP/N$ increases, both evidence and generalization further improve, demonstrating the benefit of depth in benign overfitting.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2405.17666", "date": "2024-05-27", "title": "Structured Partial Stochasticity in Bayesian Neural Networks", "abstract": "Bayesian neural network posterior distributions have a great number of modes that correspond to the same network function. The abundance of such modes can make it difficult for approximate inference methods to do their job. Recent work has demonstrated the benefits of partial stochasticity for approximate inference in Bayesian neural networks; inference can be less costly and performance can sometimes be improved. I propose a structured way to select the deterministic subset of weights that removes neuron permutation symmetries, and therefore the corresponding redundant posterior modes. With a drastically simplified posterior distribution, the performance of existing approximate inference schemes is found to be greatly improved.", "categories": ["cs.LG"]}
+{"id": "2405.18351", "date": "2024-05-28", "title": "Evaluating Bayesian deep learning for radio galaxy classification", "abstract": "The radio astronomy community is rapidly adopting deep learning techniques to deal with the huge data volumes expected from the next generation of radio observatories. Bayesian neural networks (BNNs) provide a principled way to model uncertainty in the predictions made by such deep learning models and will play an important role in extracting well-calibrated uncertainty estimates on their outputs. In this work, we evaluate the performance of different BNNs against the following criteria: predictive performance, uncertainty calibration and distribution-shift detection for the radio galaxy classification problem.", "categories": ["cs.LG"]}
+{"id": "2405.19681", "date": "2024-05-30", "title": "Bayesian Online Natural Gradient (BONG)", "abstract": "We propose a novel approach to sequential Bayesian inference based on variational Bayes (VB). The key insight is that, in the online setting, we do not need to add the KL term to regularize to the prior (which comes from the posterior at the previous timestep); instead we can optimize just the expected log-likelihood, performing a single step of natural gradient descent starting at the prior predictive. We prove this method recovers exact Bayesian inference if the model is conjugate. We also show how to compute an efficient deterministic approximation to the VB objective, as well as our simplified objective, when the variational distribution is Gaussian or a sub-family, including the case of a diagonal plus low-rank precision matrix. We show empirically that our method outperforms other online VB methods in the non-conjugate setting, such as online learning for neural networks, especially when controlling for computational costs.", "categories": ["cs.LG"]}
+{"id": "2406.00104", "date": "2024-05-31", "title": "Scalable Bayesian Learning with posteriors", "abstract": "Although theoretically compelling, Bayesian learning with modern machine learning models is computationally challenging since it requires approximating a high dimensional posterior distribution. In this work, we (i) introduce posteriors, an easily extensible PyTorch library hosting general-purpose implementations making Bayesian learning accessible and scalable to large data and parameter regimes; (ii) present a tempered framing of stochastic gradient Markov chain Monte Carlo, as implemented in posteriors, that transitions seamlessly into optimization and unveils a minor modification to deep ensembles to ensure they are asymptotically unbiased for the Bayesian posterior, and (iii) demonstrate and compare the utility of Bayesian approximations through experiments including an investigation into the cold posterior effect and applications with large language models.", "categories": ["cs.LG"]}
+{"id": "2406.02177", "date": "2024-06-04", "title": "One-Shot Federated Learning with Bayesian Pseudocoresets", "abstract": "Optimization-based techniques for federated learning (FL) often come with prohibitive communication cost, as high dimensional model parameters need to be communicated repeatedly between server and clients. In this paper, we follow a Bayesian approach allowing to perform FL with one-shot communication, by solving the global inference problem as a product of local client posteriors. For models with multi-modal likelihoods, such as neural networks, a naive application of this scheme is hampered, since clients will capture different posterior modes, causing a destructive collapse of the posterior on the server side. Consequently, we explore approximate inference in the function-space representation of client posteriors, hence suffering less or not at all from multi-modality. We show that distributed function-space inference is tightly related to learning Bayesian pseudocoresets and develop a tractable Bayesian FL algorithm on this insight. We show that this approach achieves prediction performance competitive to state-of-the-art while showing a striking reduction in communication cost of up to two orders of magnitude. Moreover, due to its Bayesian nature, our method also delivers well-calibrated uncertainty estimates.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2406.03082", "date": "2024-06-05", "title": "Learning Solutions of Stochastic Optimization Problems with Bayesian Neural Networks", "abstract": "Mathematical solvers use parametrized Optimization Problems (OPs) as inputs to yield optimal decisions. In many real-world settings, some of these parameters are unknown or uncertain. Recent research focuses on predicting the value of these unknown parameters using available contextual features, aiming to decrease decision regret by adopting end-to-end learning approaches. However, these approaches disregard prediction uncertainty and therefore make the mathematical solver susceptible to provide erroneous decisions in case of low-confidence predictions. We propose a novel framework that models prediction uncertainty with Bayesian Neural Networks (BNNs) and propagates this uncertainty into the mathematical solver with a Stochastic Programming technique. The differentiable nature of BNNs and differentiable mathematical solvers allow for two different learning approaches: In the Decoupled learning approach, we update the BNN weights to increase the quality of the predictions' distribution of the OP parameters, while in the Combined learning approach, we update the weights aiming to directly minimize the expected OP's cost function in a stochastic end-to-end fashion. We do an extensive evaluation using synthetic data with various noise properties and a real dataset, showing that decisions regret are generally lower (better) with both proposed methods.", "categories": ["cs.LG"]}
+{"id": "2406.03260", "date": "2024-06-05", "title": "Feature learning in finite-width Bayesian deep linear networks with multiple outputs and convolutional layers", "abstract": "Deep linear networks have been extensively studied, as they provide simplified models of deep learning. However, little is known in the case of finite-width architectures with multiple outputs and convolutional layers. In this manuscript, we provide rigorous results for the statistics of functions implemented by the aforementioned class of networks, thus moving closer to a complete characterization of feature learning in the Bayesian setting. Our results include: (i) an exact and elementary non-asymptotic integral representation for the joint prior distribution over the outputs, given in terms of a mixture of Gaussians; (ii) an analytical formula for the posterior distribution in the case of squared error loss function (Gaussian likelihood); (iii) a quantitative description of the feature learning infinite-width regime, using large deviation theory. From a physical perspective, deep architectures with multiple outputs or convolutional layers represent different manifestations of kernel shape renormalization, and our work provides a dictionary that translates this physics intuition and terminology into rigorous Bayesian statistics.", "categories": ["cs.LG"]}
+{"id": "2406.03334", "date": "2024-06-05", "title": "Reparameterization invariance in approximate Bayesian inference", "abstract": "Current approximate posteriors in Bayesian neural networks (BNNs) exhibit a crucial limitation: they fail to maintain invariance under reparameterization, i.e. BNNs assign different posterior densities to different parametrizations of identical functions. This creates a fundamental flaw in the application of Bayesian principles as it breaks the correspondence between uncertainty over the parameters with uncertainty over the parametrized function. In this paper, we investigate this issue in the context of the increasingly popular linearized Laplace approximation. Specifically, it has been observed that linearized predictives alleviate the common underfitting problems of the Laplace approximation. We develop a new geometric view of reparametrizations from which we explain the success of linearization. Moreover, we demonstrate that these reparameterization invariance properties can be extended to the original neural network predictive using a Riemannian diffusion process giving a straightforward algorithm for approximate posterior sampling, which empirically improves posterior fit.", "categories": ["cs.LG"]}
+{"id": "2406.03369", "date": "2024-06-05", "title": "Posterior and variational inference for deep neural networks with heavy-tailed weights", "abstract": "We consider deep neural networks in a Bayesian framework with a prior distribution sampling the network weights at random. Following a recent idea of Agapiou and Castillo (2023), who show that heavy-tailed prior distributions achieve automatic adaptation to smoothness, we introduce a simple Bayesian deep learning prior based on heavy-tailed weights and ReLU activation. We show that the corresponding posterior distribution achieves near-optimal minimax contraction rates, simultaneously adaptive to both intrinsic dimension and smoothness of the underlying function, in a variety of contexts including nonparametric regression, geometric data and Besov spaces. While most works so far need a form of model selection built-in within the prior distribution, a key aspect of our approach is that it does not require to sample hyperparameters to learn the architecture of the network. We also provide variational Bayes counterparts of the results, that show that mean-field variational approximations still benefit from near-optimal theoretical support.", "categories": ["cs.LG"]}
+{"id": "2406.04317", "date": "2024-06-06", "title": "Regularized KL-Divergence for Well-Defined Function-Space Variational Inference in Bayesian neural networks", "abstract": "Bayesian neural networks (BNN) promise to combine the predictive performance of neural networks with principled uncertainty modeling important for safety-critical systems and decision making. However, posterior uncertainty estimates depend on the choice of prior, and finding informative priors in weight-space has proven difficult. This has motivated variational inference (VI) methods that pose priors directly on the function generated by the BNN rather than on weights. In this paper, we address a fundamental issue with such function-space VI approaches pointed out by Burt et al. (2020), who showed that the objective function (ELBO) is negative infinite for most priors of interest. Our solution builds on generalized VI (Knoblauch et al., 2019) with the regularized KL divergence (Quang, 2019) and is, to the best of our knowledge, the first well-defined variational objective for function-space inference in BNNs with Gaussian process (GP) priors. Experiments show that our method incorporates the properties specified by the GP prior on synthetic and small real-world data sets, and provides competitive uncertainty estimates for regression, classification and out-of-distribution detection compared to BNN baselines with both function and weight-space priors.", "categories": ["cs.LG"]}
+{"id": "2406.06307", "date": "2024-06-10", "title": "Building Continuous Quantum-Classical Bayesian Neural Networks for a Classical Clinical Dataset", "abstract": "In this work, we are introducing a Quantum-Classical Bayesian Neural Network (QCBNN) that is capable to perform uncertainty-aware classification of classical medical dataset. This model is a symbiosis of a classical Convolutional NN that performs ultra-sound image processing and a quantum circuit that generates its stochastic weights, within a Bayesian learning framework. To test the utility of this idea for the possible future deployment in the medical sector we track multiple behavioral metrics that capture both predictive performance as well as model's uncertainty. It is our ambition to create a hybrid model that is capable to classify samples in a more uncertainty aware fashion, which will advance the trustworthiness of these models and thus bring us step closer to utilizing them in the industry. We test multiple setups for quantum circuit for this task, and our best architectures display bigger uncertainty gap between correctly and incorrectly identified samples than its classical benchmark at an expense of a slight drop in predictive performance. The innovation of this paper is two-fold: (1) combining of different approaches that allow the stochastic weights from the quantum circuit to be continues thus allowing the model to classify application-driven dataset; (2) studying architectural features of quantum circuit that make-or-break these models, which pave the way into further investigation of more informed architectural designs.", "categories": ["cs.LG"]}
+{"id": "2406.09048", "date": "2024-06-10", "title": "Central Limit Theorem for Bayesian Neural Network trained with Variational Inference", "abstract": "In this paper, we rigorously derive Central Limit Theorems (CLT) for Bayesian two-layerneural networks in the infinite-width limit and trained by variational inference on a regression task. The different networks are trained via different maximization schemes of the regularized evidence lower bound: (i) the idealized case with exact estimation of a multiple Gaussian integral from the reparametrization trick, (ii) a minibatch scheme using Monte Carlo sampling, commonly known as Bayes-by-Backprop, and (iii) a computationally cheaper algorithm named Minimal VI. The latter was recently introduced by leveraging the information obtained at the level of the mean-field limit. Laws of large numbers are already rigorously proven for the three schemes that admits the same asymptotic limit. By deriving CLT, this work shows that the idealized and Bayes-by-Backprop schemes have similar fluctuation behavior, that is different from the Minimal VI one. Numerical experiments then illustrate that the Minimal VI scheme is still more efficient, in spite of bigger variances, thanks to its important gain in computational complexity.", "categories": ["cs.LG"]}
+{"id": "2406.06946", "date": "2024-06-11", "title": "Sparse Bayesian Networks: Efficient Uncertainty Quantification in Medical Image Analysis", "abstract": "Efficiently quantifying predictive uncertainty in medical images remains a challenge. While Bayesian neural networks (BNN) offer predictive uncertainty, they require substantial computational resources to train. Although Bayesian approximations such as ensembles have shown promise, they still suffer from high training and inference costs. Existing approaches mainly address the costs of BNN inference post-training, with little focus on improving training efficiency and reducing parameter complexity. This study introduces a training procedure for a sparse (partial) Bayesian network. Our method selectively assigns a subset of parameters as Bayesian by assessing their deterministic saliency through gradient sensitivity analysis. The resulting network combines deterministic and Bayesian parameters, exploiting the advantages of both representations to achieve high task-specific performance and minimize predictive uncertainty. Demonstrated on multi-label ChestMNIST for classification and ISIC, LIDC-IDRI for segmentation, our approach achieves competitive performance and predictive uncertainty estimation by reducing Bayesian parameters by over 95\\%, significantly reducing computational expenses compared to fully Bayesian and ensemble methods.", "categories": ["cs.CV"]}
+{"id": "2406.14838", "date": "2024-06-21", "title": "Bayesian neural networks for predicting uncertainty in full-field material response", "abstract": "Stress and material deformation field predictions are among the most important tasks in computational mechanics. These predictions are typically made by solving the governing equations of continuum mechanics using finite element analysis, which can become computationally prohibitive considering complex microstructures and material behaviors. Machine learning (ML) methods offer potentially cost effective surrogates for these applications. However, existing ML surrogates are either limited to low-dimensional problems and/or do not provide uncertainty estimates in the predictions. This work proposes an ML surrogate framework for stress field prediction and uncertainty quantification for diverse materials microstructures. A modified Bayesian U-net architecture is employed to provide a data-driven image-to-image mapping from initial microstructure to stress field with prediction (epistemic) uncertainty estimates. The Bayesian posterior distributions for the U-net parameters are estimated using three state-of-the-art inference algorithms: the posterior sampling-based Hamiltonian Monte Carlo method and two variational approaches, the Monte-Carlo Dropout method and the Bayes by Backprop algorithm. A systematic comparison of the predictive accuracy and uncertainty estimates for these methods is performed for a fiber reinforced composite material and polycrystalline microstructure application. It is shown that the proposed methods yield predictions of high accuracy compared to the FEA solution, while uncertainty estimates depend on the inference approach. Generally, the Hamiltonian Monte Carlo and Bayes by Backprop methods provide consistent uncertainty estimates. Uncertainty estimates from Monte Carlo Dropout, on the other hand, are more difficult to interpret and depend strongly on the method's design.", "categories": ["cs.LG"]}
+{"id": "2406.15664", "date": "2024-06-21", "title": "Flat Posterior Does Matter For Bayesian Model Averaging", "abstract": "Bayesian neural networks (BNNs) estimate the posterior distribution of model parameters and utilize posterior samples for Bayesian Model Averaging (BMA) in prediction. However, despite the crucial role of flatness in the loss landscape in improving the generalization of neural networks, its impact on BMA has been largely overlooked. In this work, we explore how posterior flatness influences BMA generalization and empirically demonstrate that (1) most approximate Bayesian inference methods fail to yield a flat posterior and (2) BMA predictions, without considering posterior flatness, are less effective at improving generalization. To address this, we propose Flat Posterior-aware Bayesian Model Averaging (FP-BMA), a novel training objective that explicitly encourages flat posteriors in a principled Bayesian manner. We also introduce a Flat Posterior-aware Bayesian Transfer Learning scheme that enhances generalization in downstream tasks. Empirically, we show that FP-BMA successfully captures flat posteriors, improving generalization performance.", "categories": ["cs.LG"]}

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+{"id": "2407.01015", "date": "2024-07-01", "title": "Bayesian Entropy Neural Networks for Physics-Aware Prediction", "abstract": "This paper addresses the need for deep learning models to integrate well-defined constraints into their outputs, driven by their application in surrogate models, learning with limited data and partial information, and scenarios requiring flexible model behavior to incorporate non-data sample information. We introduce Bayesian Entropy Neural Networks (BENN), a framework grounded in Maximum Entropy (MaxEnt) principles, designed to impose constraints on Bayesian Neural Network (BNN) predictions. BENN is capable of constraining not only the predicted values but also their derivatives and variances, ensuring a more robust and reliable model output. To achieve simultaneous uncertainty quantification and constraint satisfaction, we employ the method of multipliers approach. This allows for the concurrent estimation of neural network parameters and the Lagrangian multipliers associated with the constraints. Our experiments, spanning diverse applications such as beam deflection modeling and microstructure generation, demonstrate the effectiveness of BENN. The results highlight significant improvements over traditional BNNs and showcase competitive performance relative to contemporary constrained deep learning methods.", "categories": ["cs.LG"]}
+{"id": "2407.01985", "date": "2024-07-02", "title": "The Epistemic Uncertainty Hole: an issue of Bayesian Neural Networks", "abstract": "Bayesian Deep Learning (BDL) gives access not only to aleatoric uncertainty, as standard neural networks already do, but also to epistemic uncertainty, a measure of confidence a model has in its own predictions. In this article, we show through experiments that the evolution of epistemic uncertainty metrics regarding the model size and the size of the training set, goes against theoretical expectations. More precisely, we observe that the epistemic uncertainty collapses literally in the presence of large models and sometimes also of little training data, while we expect the exact opposite behaviour. This phenomenon, which we call \"epistemic uncertainty hole\", is all the more problematic as it undermines the entire applicative potential of BDL, which is based precisely on the use of epistemic uncertainty. As an example, we evaluate the practical consequences of this uncertainty hole on one of the main applications of BDL, namely the detection of out-of-distribution samples", "categories": ["cs.LG"]}
+{"id": "2407.02721", "date": "2024-07-03", "title": "Model and Feature Diversity for Bayesian Neural Networks in Mutual Learning", "abstract": "Bayesian Neural Networks (BNNs) offer probability distributions for model parameters, enabling uncertainty quantification in predictions. However, they often underperform compared to deterministic neural networks. Utilizing mutual learning can effectively enhance the performance of peer BNNs. In this paper, we propose a novel approach to improve BNNs performance through deep mutual learning. The proposed approaches aim to increase diversity in both network parameter distributions and feature distributions, promoting peer networks to acquire distinct features that capture different characteristics of the input, which enhances the effectiveness of mutual learning. Experimental results demonstrate significant improvements in the classification accuracy, negative log-likelihood, and expected calibration error when compared to traditional mutual learning for BNNs.", "categories": ["cs.CV", "cs.LG"]}
+{"id": "2407.05521", "date": "2024-07-07", "title": "Accelerating MRI Uncertainty Estimation with Mask-based Bayesian Neural Network", "abstract": "Accurate and reliable Magnetic Resonance Imaging (MRI) analysis is particularly important for adaptive radiotherapy, a recent medical advance capable of improving cancer diagnosis and treatment. Recent studies have shown that IVIM-NET, a deep neural network (DNN), can achieve high accuracy in MRI analysis, indicating the potential of deep learning to enhance diagnostic capabilities in healthcare. However, IVIM-NET does not provide calibrated uncertainty information needed for reliable and trustworthy predictions in healthcare. Moreover, the expensive computation and memory demands of IVIM-NET reduce hardware performance, hindering widespread adoption in realistic scenarios. To address these challenges, this paper proposes an algorithm-hardware co-optimization flow for high-performance and reliable MRI analysis. At the algorithm level, a transformation design flow is introduced to convert IVIM-NET to a mask-based Bayesian Neural Network (BayesNN), facilitating reliable and efficient uncertainty estimation. At the hardware level, we propose an FPGA-based accelerator with several hardware optimizations, such as mask-zero skipping and operation reordering. Experimental results demonstrate that our co-design approach can satisfy the uncertainty requirements of MRI analysis, while achieving 7.5 times and 32.5 times speedup on an Xilinx VU13P FPGA compared to GPU and CPU implementations with reduced power consumption.", "categories": ["cs.AI"]}
+{"id": "2407.06935", "date": "2024-07-09", "title": "Bayesian Federated Learning with Hamiltonian Monte Carlo: Algorithm and Theory", "abstract": "This work introduces a novel and efficient Bayesian federated learning algorithm, namely, the Federated Averaging stochastic Hamiltonian Monte Carlo (FA-HMC), for parameter estimation and uncertainty quantification. We establish rigorous convergence guarantees of FA-HMC on non-iid distributed data sets, under the strong convexity and Hessian smoothness assumptions. Our analysis investigates the effects of parameter space dimension, noise on gradients and momentum, and the frequency of communication (between the central node and local nodes) on the convergence and communication costs of FA-HMC. Beyond that, we establish the tightness of our analysis by showing that the convergence rate cannot be improved even for continuous FA-HMC process. Moreover, extensive empirical studies demonstrate that FA-HMC outperforms the existing Federated Averaging-Langevin Monte Carlo (FA-LD) algorithm.", "categories": ["cs.LG"]}
+{"id": "2407.13711", "date": "2024-07-18", "title": "FSP-Laplace: Function-Space Priors for the Laplace Approximation in Bayesian Deep Learning", "abstract": "Laplace approximations are popular techniques for endowing deep networks with epistemic uncertainty estimates as they can be applied without altering the predictions of the trained network, and they scale to large models and datasets. While the choice of prior strongly affects the resulting posterior distribution, computational tractability and lack of interpretability of the weight space typically limit the Laplace approximation to isotropic Gaussian priors, which are known to cause pathological behavior as depth increases. As a remedy, we directly place a prior on function space. More precisely, since Lebesgue densities do not exist on infinite-dimensional function spaces, we recast training as finding the so-called weak mode of the posterior measure under a Gaussian process (GP) prior restricted to the space of functions representable by the neural network. Through the GP prior, one can express structured and interpretable inductive biases, such as regularity or periodicity, directly in function space, while still exploiting the implicit inductive biases that allow deep networks to generalize. After model linearization, the training objective induces a negative log-posterior density to which we apply a Laplace approximation, leveraging highly scalable methods from matrix-free linear algebra. Our method provides improved results where prior knowledge is abundant (as is the case in many scientific inference tasks). At the same time, it stays competitive for black-box supervised learning problems, where neural networks typically excel.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2407.17033", "date": "2024-07-24", "title": "Sparse Inducing Points in Deep Gaussian Processes: Enhancing Modeling with Denoising Diffusion Variational Inference", "abstract": "Deep Gaussian processes (DGPs) provide a robust paradigm for Bayesian deep learning. In DGPs, a set of sparse integration locations called inducing points are selected to approximate the posterior distribution of the model. This is done to reduce computational complexity and improve model efficiency. However, inferring the posterior distribution of inducing points is not straightforward. Traditional variational inference approaches to posterior approximation often lead to significant bias. To address this issue, we propose an alternative method called Denoising Diffusion Variational Inference (DDVI) that uses a denoising diffusion stochastic differential equation (SDE) to generate posterior samples of inducing variables. We rely on score matching methods for denoising diffusion model to approximate score functions with a neural network. Furthermore, by combining classical mathematical theory of SDEs with the minimization of KL divergence between the approximate and true processes, we propose a novel explicit variational lower bound for the marginal likelihood function of DGP. Through experiments on various datasets and comparisons with baseline methods, we empirically demonstrate the effectiveness of DDVI for posterior inference of inducing points for DGP models.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2407.18802", "date": "2024-07-26", "title": "Log-Concave Coupling for Sampling Neural Net Posteriors", "abstract": "In this work, we present a sampling algorithm for single hidden layer neural networks. This algorithm is built upon a recursive series of Bayesian posteriors using a method we call Greedy Bayes. Sampling of the Bayesian posterior for neuron weight vectors $w$ of dimension $d$ is challenging because of its multimodality. Our algorithm to tackle this problem is based on a coupling of the posterior density for $w$ with an auxiliary random variable $\\xi$. The resulting reverse conditional $w|\\xi$ of neuron weights given auxiliary random variable is shown to be log concave. In the construction of the posterior distributions we provide some freedom in the choice of the prior. In particular, for Gaussian priors on $w$ with suitably small variance, the resulting marginal density of the auxiliary variable $\\xi$ is proven to be strictly log concave for all dimensions $d$. For a uniform prior on the unit $\\ell_1$ ball, evidence is given that the density of $\\xi$ is again strictly log concave for sufficiently large $d$. The score of the marginal density of the auxiliary random variable $\\xi$ is determined by an expectation over $w|\\xi$ and thus can be computed by various rapidly mixing Markov Chain Monte Carlo methods. Moreover, the computation of the score of $\\xi$ permits methods of sampling $\\xi$ by a stochastic diffusion (Langevin dynamics) with drift function built from this score. With such dynamics, information-theoretic methods pioneered by Bakry and Emery show that accurate sampling of $\\xi$ is obtained rapidly when its density is indeed strictly log-concave. After which, one more draw from $w|\\xi$, produces neuron weights $w$ whose marginal distribution is from the desired posterior.", "categories": ["cs.LG"]}
+{"id": "2407.18807", "date": "2024-07-26", "title": "When narrower is better: the narrow width limit of Bayesian parallel branching neural networks", "abstract": "The infinite width limit of random neural networks is known to result in Neural Networks as Gaussian Process (NNGP) (Lee et al. (2018)), characterized by task-independent kernels. It is widely accepted that larger network widths contribute to improved generalization (Park et al. (2019)). However, this work challenges this notion by investigating the narrow width limit of the Bayesian Parallel Branching Neural Network (BPB-NN), an architecture that resembles neural networks with residual blocks. We demonstrate that when the width of a BPB-NN is significantly smaller compared to the number of training examples, each branch exhibits more robust learning due to a symmetry breaking of branches in kernel renormalization. Surprisingly, the performance of a BPB-NN in the narrow width limit is generally superior to or comparable to that achieved in the wide width limit in bias-limited scenarios. Furthermore, the readout norms of each branch in the narrow width limit are mostly independent of the architectural hyperparameters but generally reflective of the nature of the data. We demonstrate such phenomenon primarily in the branching graph neural networks, where each branch represents a different order of convolutions of the graph; we also extend the results to other more general architectures such as the residual-MLP and demonstrate that the narrow width effect is a general feature of the branching networks. Our results characterize a newly defined narrow-width regime for parallel branching networks in general.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2407.20891", "date": "2024-07-30", "title": "Bayesian Low-Rank LeArning (Bella): A Practical Approach to Bayesian Neural Networks", "abstract": "Computational complexity of Bayesian learning is impeding its adoption in practical, large-scale tasks. Despite demonstrations of significant merits such as improved robustness and resilience to unseen or out-of-distribution inputs over their non- Bayesian counterparts, their practical use has faded to near insignificance. In this study, we introduce an innovative framework to mitigate the computational burden of Bayesian neural networks (BNNs). Our approach follows the principle of Bayesian techniques based on deep ensembles, but significantly reduces their cost via multiple low-rank perturbations of parameters arising from a pre-trained neural network. Both vanilla version of ensembles as well as more sophisticated schemes such as Bayesian learning with Stein Variational Gradient Descent (SVGD), previously deemed impractical for large models, can be seamlessly implemented within the proposed framework, called Bayesian Low-Rank LeArning (Bella). In a nutshell, i) Bella achieves a dramatic reduction in the number of trainable parameters required to approximate a Bayesian posterior; and ii) it not only maintains, but in some instances, surpasses the performance of conventional Bayesian learning methods and non-Bayesian baselines. Our results with large-scale tasks such as ImageNet, CAMELYON17, DomainNet, VQA with CLIP, LLaVA demonstrate the effectiveness and versatility of Bella in building highly scalable and practical Bayesian deep models for real-world applications.", "categories": ["cs.AI", "cs.CV", "cs.LG"]}
+{"id": "2408.00681", "date": "2024-08-01", "title": "Alpha-VI DeepONet: A prior-robust variational Bayesian approach for enhancing DeepONets with uncertainty quantification", "abstract": "We introduce a novel deep operator network (DeepONet) framework that incorporates generalised variational inference (GVI) using R\\'enyi's $\\alpha$-divergence to learn complex operators while quantifying uncertainty. By incorporating Bayesian neural networks as the building blocks for the branch and trunk networks, our framework endows DeepONet with uncertainty quantification. The use of R\\'enyi's $\\alpha$-divergence, instead of the Kullback-Leibler divergence (KLD), commonly used in standard variational inference, mitigates issues related to prior misspecification that are prevalent in Variational Bayesian DeepONets. This approach offers enhanced flexibility and robustness. We demonstrate that modifying the variational objective function yields superior results in terms of minimising the mean squared error and improving the negative log-likelihood on the test set. Our framework's efficacy is validated across various mechanical systems, where it outperforms both deterministic and standard KLD-based VI DeepONets in predictive accuracy and uncertainty quantification. The hyperparameter $\\alpha$, which controls the degree of robustness, can be tuned to optimise performance for specific problems. We apply this approach to a range of mechanics problems, including gravity pendulum, advection-diffusion, and diffusion-reaction systems. Our findings underscore the potential of $\\alpha$-VI DeepONet to advance the field of data-driven operator learning and its applications in engineering and scientific domains.", "categories": ["cs.LG"]}
+{"id": "2408.00838", "date": "2024-08-01", "title": "Calibrating Bayesian Generative Machine Learning for Bayesiamplification", "abstract": "Recently, combinations of generative and Bayesian machine learning have been introduced in particle physics for both fast detector simulation and inference tasks. These neural networks aim to quantify the uncertainty on the generated distribution originating from limited training statistics. The interpretation of a distribution-wide uncertainty however remains ill-defined. We show a clear scheme for quantifying the calibration of Bayesian generative machine learning models. For a Continuous Normalizing Flow applied to a low-dimensional toy example, we evaluate the calibration of Bayesian uncertainties from either a mean-field Gaussian weight posterior, or Monte Carlo sampling network weights, to gauge their behaviour on unsteady distribution edges. Well calibrated uncertainties can then be used to roughly estimate the number of uncorrelated truth samples that are equivalent to the generated sample and clearly indicate data amplification for smooth features of the distribution.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2408.02706", "date": "2024-08-05", "title": "Bayesian Kolmogorov Arnold Networks (Bayesian_KANs): A Probabilistic Approach to Enhance Accuracy and Interpretability", "abstract": "Because of its strong predictive skills, deep learning has emerged as an essential tool in many industries, including healthcare. Traditional deep learning models, on the other hand, frequently lack interpretability and omit to take prediction uncertainty into account two crucial components of clinical decision making. In order to produce explainable and uncertainty aware predictions, this study presents a novel framework called Bayesian Kolmogorov Arnold Networks (BKANs), which combines the expressive capacity of Kolmogorov Arnold Networks with Bayesian inference. We employ BKANs on two medical datasets, which are widely used benchmarks for assessing machine learning models in medical diagnostics: the Pima Indians Diabetes dataset and the Cleveland Heart Disease dataset. Our method provides useful insights into prediction confidence and decision boundaries and outperforms traditional deep learning models in terms of prediction accuracy. Moreover, BKANs' capacity to represent aleatoric and epistemic uncertainty guarantees doctors receive more solid and trustworthy decision support. Our Bayesian strategy improves the interpretability of the model and considerably minimises overfitting, which is important for tiny and imbalanced medical datasets, according to experimental results. We present possible expansions to further use BKANs in more complicated multimodal datasets and address the significance of these discoveries for future research in building reliable AI systems for healthcare. This work paves the way for a new paradigm in deep learning model deployment in vital sectors where transparency and reliability are crucial.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2408.03746", "date": "2024-08-07", "title": "Flexible Bayesian Last Layer Models Using Implicit Priors and Diffusion Posterior Sampling", "abstract": "Bayesian Last Layer (BLL) models focus solely on uncertainty in the output layer of neural networks, demonstrating comparable performance to more complex Bayesian models. However, the use of Gaussian priors for last layer weights in Bayesian Last Layer (BLL) models limits their expressive capacity when faced with non-Gaussian, outlier-rich, or high-dimensional datasets. To address this shortfall, we introduce a novel approach that combines diffusion techniques and implicit priors for variational learning of Bayesian last layer weights. This method leverages implicit distributions for modeling weight priors in BLL, coupled with diffusion samplers for approximating true posterior predictions, thereby establishing a comprehensive Bayesian prior and posterior estimation strategy. By delivering an explicit and computationally efficient variational lower bound, our method aims to augment the expressive abilities of BLL models, enhancing model accuracy, calibration, and out-of-distribution detection proficiency. Through detailed exploration and experimental validation, We showcase the method's potential for improving predictive accuracy and uncertainty quantification while ensuring computational efficiency.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2408.05496", "date": "2024-08-10", "title": "Variational Inference Failures Under Model Symmetries: Permutation Invariant Posteriors for Bayesian Neural Networks", "abstract": "Weight space symmetries in neural network architectures, such as permutation symmetries in MLPs, give rise to Bayesian neural network (BNN) posteriors with many equivalent modes. This multimodality poses a challenge for variational inference (VI) techniques, which typically rely on approximating the posterior with a unimodal distribution. In this work, we investigate the impact of weight space permutation symmetries on VI. We demonstrate, both theoretically and empirically, that these symmetries lead to biases in the approximate posterior, which degrade predictive performance and posterior fit if not explicitly accounted for. To mitigate this behavior, we leverage the symmetric structure of the posterior and devise a symmetrization mechanism for constructing permutation invariant variational posteriors. We show that the symmetrized distribution has a strictly better fit to the true posterior, and that it can be trained using the original ELBO objective with a modified KL regularization term. We demonstrate experimentally that our approach mitigates the aforementioned biases and results in improved predictions and a higher ELBO.", "categories": ["cs.LG"]}
+{"id": "2408.09140", "date": "2024-08-17", "title": "Learning to Explore for Stochastic Gradient MCMC", "abstract": "Bayesian Neural Networks(BNNs) with high-dimensional parameters pose a challenge for posterior inference due to the multi-modality of the posterior distributions. Stochastic Gradient MCMC(SGMCMC) with cyclical learning rate scheduling is a promising solution, but it requires a large number of sampling steps to explore high-dimensional multi-modal posteriors, making it computationally expensive. In this paper, we propose a meta-learning strategy to build \\gls{sgmcmc} which can efficiently explore the multi-modal target distributions. Our algorithm allows the learned SGMCMC to quickly explore the high-density region of the posterior landscape. Also, we show that this exploration property is transferrable to various tasks, even for the ones unseen during a meta-training stage. Using popular image classification benchmarks and a variety of downstream tasks, we demonstrate that our method significantly improves the sampling efficiency, achieving better performance than vanilla \\gls{sgmcmc} without incurring significant computational overhead.", "categories": ["cs.AI", "cs.CV", "cs.LG"]}
+{"id": "2408.14325", "date": "2024-08-26", "title": "Function-Space MCMC for Bayesian Wide Neural Networks", "abstract": "Bayesian Neural Networks represent a fascinating confluence of deep learning and probabilistic reasoning, offering a compelling framework for understanding uncertainty in complex predictive models. In this paper, we investigate the use of the preconditioned Crank-Nicolson algorithm and its Langevin version to sample from a reparametrised posterior distribution of the neural network's weights, as the widths grow larger. In addition to being robust in the infinite-dimensional setting, we prove that the acceptance probabilities of the proposed algorithms approach 1 as the width of the network increases, independently of any stepsize tuning. Moreover, we examine and compare how the mixing speeds of the underdamped Langevin Monte Carlo, the preconditioned Crank-Nicolson and the preconditioned Crank-Nicolson Langevin samplers are influenced by changes in the network width in some real-world cases. Our findings suggest that, in wide Bayesian Neural Networks configurations, the preconditioned Crank-Nicolson algorithm allows for a scalable and more efficient sampling of the reparametrised posterior distribution, as also evidenced by a higher effective sample size and improved diagnostic results compared with the other analysed algorithms.", "categories": ["cs.LG"]}
+{"id": "2408.16429", "date": "2024-08-29", "title": "Gradient-free variational learning with conditional mixture networks", "abstract": "Balancing computational efficiency with robust predictive performance is crucial in supervised learning, especially for critical applications. Standard deep learning models, while accurate and scalable, often lack probabilistic features like calibrated predictions and uncertainty quantification. Bayesian methods address these issues but can be computationally expensive as model and data complexity increase. Previous work shows that fast variational methods can reduce the compute requirements of Bayesian methods by eliminating the need for gradient computation or sampling, but are often limited to simple models. We introduce CAVI-CMN, a fast, gradient-free variational method for training conditional mixture networks (CMNs), a probabilistic variant of the mixture-of-experts (MoE) model. CMNs are composed of linear experts and a softmax gating network. By exploiting conditional conjugacy and P\\'olya-Gamma augmentation, we furnish Gaussian likelihoods for the weights of both the linear layers and the gating network. This enables efficient variational updates using coordinate ascent variational inference (CAVI), avoiding traditional gradient-based optimization. We validate this approach by training two-layer CMNs on standard classification benchmarks from the UCI repository. CAVI-CMN achieves competitive and often superior predictive accuracy compared to maximum likelihood estimation (MLE) with backpropagation, while maintaining competitive runtime and full posterior distributions over all model parameters. Moreover, as input size or the number of experts increases, computation time scales competitively with MLE and other gradient-based solutions like black-box variational inference (BBVI), making CAVI-CMN a promising tool for deep, fast, and gradient-free Bayesian networks.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2409.05234", "date": "2024-09-08", "title": "Empowering Bayesian Neural Networks with Functional Priors through Anchored Ensembling for Mechanics Surrogate Modeling Applications", "abstract": "In recent years, neural networks (NNs) have become increasingly popular for surrogate modeling tasks in mechanics and materials modeling applications. While traditional NNs are deterministic functions that rely solely on data to learn the input--output mapping, casting NN training within a Bayesian framework allows to quantify uncertainties, in particular epistemic uncertainties that arise from lack of training data, and to integrate a priori knowledge via the Bayesian prior. However, the high dimensionality and non-physicality of the NN parameter space, and the complex relationship between parameters (NN weights) and predicted outputs, renders both prior design and posterior inference challenging. In this work we present a novel BNN training scheme based on anchored ensembling that can integrate a priori information available in the function space, from e.g. low-fidelity models. The anchoring scheme makes use of low-rank correlations between NN parameters, learnt from pre-training to realizations of the functional prior. We also perform a study to demonstrate how correlations between NN weights, which are often neglected in existing BNN implementations, is critical to appropriately transfer knowledge between the function-space and parameter-space priors. Performance of our novel BNN algorithm is first studied on a small 1D example to illustrate the algorithm's behavior in both interpolation and extrapolation settings. Then, a thorough assessment is performed on a multi--input--output materials surrogate modeling example, where we demonstrate the algorithm's capabilities both in terms of accuracy and quality of the uncertainty estimation, for both in-distribution and out-of-distribution data.", "categories": ["cs.LG"]}
+{"id": "2409.08754", "date": "2024-09-13", "title": "Uncertainty Estimation by Density Aware Evidential Deep Learning", "abstract": "Evidential deep learning (EDL) has shown remarkable success in uncertainty estimation. However, there is still room for improvement, particularly in out-of-distribution (OOD) detection and classification tasks. The limited OOD detection performance of EDL arises from its inability to reflect the distance between the testing example and training data when quantifying uncertainty, while its limited classification performance stems from its parameterization of the concentration parameters. To address these limitations, we propose a novel method called Density Aware Evidential Deep Learning (DAEDL). DAEDL integrates the feature space density of the testing example with the output of EDL during the prediction stage, while using a novel parameterization that resolves the issues in the conventional parameterization. We prove that DAEDL enjoys a number of favorable theoretical properties. DAEDL demonstrates state-of-the-art performance across diverse downstream tasks related to uncertainty estimation and classification", "categories": ["cs.LG"]}
+{"id": "2409.16632", "date": "2024-09-25", "title": "Functional Stochastic Gradient MCMC for Bayesian Neural Networks", "abstract": "Classical parameter-space Bayesian inference for Bayesian neural networks (BNNs) suffers from several unresolved prior issues, such as knowledge encoding intractability and pathological behaviours in deep networks, which can lead to improper posterior inference. To address these issues, functional Bayesian inference has recently been proposed leveraging functional priors, such as the emerging functional variational inference. In addition to variational methods, stochastic gradient Markov Chain Monte Carlo (MCMC) is another scalable and effective inference method for BNNs to asymptotically generate samples from the true posterior by simulating continuous dynamics. However, existing MCMC methods perform solely in parameter space and inherit the unresolved prior issues, while extending these dynamics to function space is a non-trivial undertaking. In this paper, we introduce novel functional MCMC schemes, including stochastic gradient versions, based on newly designed diffusion dynamics that can incorporate more informative functional priors. Moreover, we prove that the stationary measure of these functional dynamics is the target posterior over functions. Our functional MCMC schemes demonstrate improved performance in both predictive accuracy and uncertainty quantification on several tasks compared to naive parameter-space MCMC and functional variational inference.", "categories": ["cs.LG"]}
+{"id": "2409.17085", "date": "2024-09-25", "title": "Parameter-efficient Bayesian Neural Networks for Uncertainty-aware Depth Estimation", "abstract": "State-of-the-art computer vision tasks, like monocular depth estimation (MDE), rely heavily on large, modern Transformer-based architectures. However, their application in safety-critical domains demands reliable predictive performance and uncertainty quantification. While Bayesian neural networks provide a conceptually simple approach to serve those requirements, they suffer from the high dimensionality of the parameter space. Parameter-efficient fine-tuning (PEFT) methods, in particular low-rank adaptations (LoRA), have emerged as a popular strategy for adapting large-scale models to down-stream tasks by performing parameter inference on lower-dimensional subspaces. In this work, we investigate the suitability of PEFT methods for subspace Bayesian inference in large-scale Transformer-based vision models. We show that, indeed, combining BitFit, DiffFit, LoRA, and CoLoRA, a novel LoRA-inspired PEFT method, with Bayesian inference enables more robust and reliable predictive performance in MDE.", "categories": ["cs.CV"]}
+{"id": "2410.01284", "date": "2024-10-02", "title": "Deep Kernel Posterior Learning under Infinite Variance Prior Weights", "abstract": "Neal (1996) proved that infinitely wide shallow Bayesian neural networks (BNN) converge to Gaussian processes (GP), when the network weights have bounded prior variance. Cho & Saul (2009) provided a useful recursive formula for deep kernel processes for relating the covariance kernel of each layer to the layer immediately below. Moreover, they worked out the form of the layer-wise covariance kernel in an explicit manner for several common activation functions. Recent works, including Aitchison et al. (2021), have highlighted that the covariance kernels obtained in this manner are deterministic and hence, precludes any possibility of representation learning, which amounts to learning a non-degenerate posterior of a random kernel given the data. To address this, they propose adding artificial noise to the kernel to retain stochasticity, and develop deep kernel inverse Wishart processes. Nonetheless, this artificial noise injection could be critiqued in that it would not naturally emerge in a classic BNN architecture under an infinite-width limit. To address this, we show that a Bayesian deep neural network, where each layer width approaches infinity, and all network weights are elliptically distributed with infinite variance, converges to a process with $\\alpha$-stable marginals in each layer that has a conditionally Gaussian representation. These conditional random covariance kernels could be recursively linked in the manner of Cho & Saul (2009), even though marginally the process exhibits stable behavior, and hence covariances are not even necessarily defined. We also provide useful generalizations of the recent results of Lor\\'ia & Bhadra (2024) on shallow networks to multi-layer networks, and remedy the computational burden of their approach. The computational and statistical benefits over competing approaches stand out in simulations and in demonstrations on benchmark data sets.", "categories": ["cs.LG"]}
+{"id": "2410.01687", "date": "2024-10-02", "title": "Uncertainty Quantification with Bayesian Higher Order ReLU KANs", "abstract": "We introduce the first method of uncertainty quantification in the domain of Kolmogorov-Arnold Networks, specifically focusing on (Higher Order) ReLUKANs to enhance computational efficiency given the computational demands of Bayesian methods. The method we propose is general in nature, providing access to both epistemic and aleatoric uncertainties. It is also capable of generalization to other various basis functions. We validate our method through a series of closure tests, including simple one-dimensional functions and application to the domain of (Stochastic) Partial Differential Equations. Referring to the latter, we demonstrate the method's ability to correctly identify functional dependencies introduced through the inclusion of a stochastic term. The code supporting this work can be found at https://github.com/wmdataphys/Bayesian-HR-KAN", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2410.03085", "date": "2024-10-04", "title": "Optimization Proxies using Limited Labeled Data and Training Time -- A Semi-Supervised Bayesian Neural Network Approach", "abstract": "Constrained optimization problems arise in various engineering systems such as inventory management and power grids. Standard deep neural network (DNN) based machine learning proxies are ineffective in practical settings where labeled data is scarce and training times are limited. We propose a semi-supervised Bayesian Neural Networks (BNNs) based optimization proxy for this complex regime, wherein training commences in a sandwiched fashion, alternating between a supervised learning step for minimizing cost, and an unsupervised learning step for enforcing constraint feasibility. We show that the proposed semi-supervised BNN outperforms DNN architectures on important non-convex constrained optimization problems from energy network operations, achieving up to a tenfold reduction in expected maximum equality gap and halving the inequality gaps. Further, the BNN's ability to provide posterior samples is leveraged to construct practically meaningful probabilistic confidence bounds on performance using a limited validation data, unlike prior methods. The implementation code for this study is available at: https://github.com/kaarthiksundar/BNN-OPF/.", "categories": ["cs.LG"]}
+{"id": "2410.04196", "date": "2024-10-05", "title": "Improving Generalization with Flat Hilbert Bayesian Inference", "abstract": "We introduce Flat Hilbert Bayesian Inference (FHBI), an algorithm designed to enhance generalization in Bayesian inference. Our approach involves an iterative two-step procedure with an adversarial functional perturbation step and a functional descent step within a reproducing kernel Hilbert space. This methodology is supported by a theoretical analysis that extends previous findings on generalization ability from finite-dimensional Euclidean spaces to infinite-dimensional functional spaces. To evaluate the effectiveness of FHBI, we conduct comprehensive comparisons against nine baseline methods on the \\texttt{VTAB-1K} benchmark, which encompasses 19 diverse datasets across various domains with diverse semantics. Empirical results demonstrate that FHBI consistently outperforms the baselines by notable margins, highlighting its practical efficacy.", "categories": ["cs.LG"]}
+{"id": "2410.05757", "date": "2024-10-08", "title": "Temperature Optimization for Bayesian Deep Learning", "abstract": "The Cold Posterior Effect (CPE) is a phenomenon in Bayesian Deep Learning (BDL), where tempering the posterior to a cold temperature often improves the predictive performance of the posterior predictive distribution (PPD). Although the term `CPE' suggests colder temperatures are inherently better, the BDL community increasingly recognizes that this is not always the case. Despite this, there remains no systematic method for finding the optimal temperature beyond grid search. In this work, we propose a data-driven approach to select the temperature that maximizes test log-predictive density, treating the temperature as a model parameter and estimating it directly from the data. We empirically demonstrate that our method performs comparably to grid search, at a fraction of the cost, across both regression and classification tasks. Finally, we highlight the differing perspectives on CPE between the BDL and Generalized Bayes communities: while the former primarily emphasizes the predictive performance of the PPD, the latter prioritizes the utility of the posterior under model misspecification; these distinct objectives lead to different temperature preferences.", "categories": ["cs.LG"]}
+{"id": "2410.06349", "date": "2024-10-08", "title": "Robust Domain Generalisation with Causal Invariant Bayesian Neural Networks", "abstract": "Deep neural networks can obtain impressive performance on various tasks under the assumption that their training domain is identical to their target domain. Performance can drop dramatically when this assumption does not hold. One explanation for this discrepancy is the presence of spurious domain-specific correlations in the training data that the network exploits. Causal mechanisms, in the other hand, can be made invariant under distribution changes as they allow disentangling the factors of distribution underlying the data generation. Yet, learning causal mechanisms to improve out-of-distribution generalisation remains an under-explored area. We propose a Bayesian neural architecture that disentangles the learning of the the data distribution from the inference process mechanisms. We show theoretically and experimentally that our model approximates reasoning under causal interventions. We demonstrate the performance of our method, outperforming point estimate-counterparts, on out-of-distribution image recognition tasks where the data distribution acts as strong adversarial confounders.", "categories": ["cs.LG"]}
+{"id": "2410.10395", "date": "2024-10-14", "title": "Improved Depth Estimation of Bayesian Neural Networks", "abstract": "This paper proposes improvements over earlier work by Nazareth and Blei (2022) for estimating the depth of Bayesian neural networks. Here, we propose a discrete truncated normal distribution over the network depth to independently learn its mean and variance. Posterior distributions are inferred by minimizing the variational free energy, which balances the model complexity and accuracy. Our method improves test accuracy on the spiral data set and reduces the variance in posterior depth estimates.", "categories": ["cs.LG"]}
+{"id": "2410.19780", "date": "2024-10-14", "title": "Sampling from Bayesian Neural Network Posteriors with Symmetric Minibatch Splitting Langevin Dynamics", "abstract": "We propose a scalable kinetic Langevin dynamics algorithm for sampling parameter spaces of big data and AI applications. Our scheme combines a symmetric forward/backward sweep over minibatches with a symmetric discretization of Langevin dynamics. For a particular Langevin splitting method (UBU), we show that the resulting Symmetric Minibatch Splitting-UBU (SMS-UBU) integrator has bias $O(h^2 d^{1/2})$ in dimension $d>0$ with stepsize $h>0$, despite only using one minibatch per iteration, thus providing excellent control of the sampling bias as a function of the stepsize. We apply the algorithm to explore local modes of the posterior distribution of Bayesian neural networks (BNNs) and evaluate the calibration performance of the posterior predictive probabilities for neural networks with convolutional neural network architectures for classification problems on three different datasets (Fashion-MNIST, Celeb-A and chest X-ray). Our results indicate that BNNs sampled with SMS-UBU can offer significantly better calibration performance compared to standard methods of training and stochastic weight averaging.", "categories": ["cs.LG"]}
+{"id": "2410.15310", "date": "2024-10-20", "title": "On Cold Posteriors of Probabilistic Neural Networks: Understanding the Cold Posterior Effect and A New Way to Learn Cold Posteriors with Tight Generalization Guarantees", "abstract": "Bayesian inference provides a principled probabilistic framework for quantifying uncertainty by updating beliefs based on prior knowledge and observed data through Bayes' theorem. In Bayesian deep learning, neural network weights are treated as random variables with prior distributions, allowing for a probabilistic interpretation and quantification of predictive uncertainty. However, Bayesian methods lack theoretical generalization guarantees for unseen data. PAC-Bayesian analysis addresses this limitation by offering a frequentist framework to derive generalization bounds for randomized predictors, thereby certifying the reliability of Bayesian methods in machine learning. Temperature $T$, or inverse-temperature $\\lambda = \\frac{1}{T}$, originally from statistical mechanics in physics, naturally arises in various areas of statistical inference, including Bayesian inference and PAC-Bayesian analysis. In Bayesian inference, when $T < 1$ (``cold'' posteriors), the likelihood is up-weighted, resulting in a sharper posterior distribution. Conversely, when $T > 1$ (``warm'' posteriors), the likelihood is down-weighted, leading to a more diffuse posterior distribution. By balancing the influence of observed data and prior regularization, temperature adjustments can address issues of underfitting or overfitting in Bayesian models, bringing improved predictive performance.", "categories": ["cs.LG"]}
+{"id": "2410.15777", "date": "2024-10-21", "title": "Revisiting the Equivalence of Bayesian Neural Networks and Gaussian Processes: On the Importance of Learning Activations", "abstract": "Gaussian Processes (GPs) provide a convenient framework for specifying function-space priors, making them a natural choice for modeling uncertainty. In contrast, Bayesian Neural Networks (BNNs) offer greater scalability and extendability but lack the advantageous properties of GPs. This motivates the development of BNNs capable of replicating GP-like behavior. However, existing solutions are either limited to specific GP kernels or rely on heuristics. We demonstrate that trainable activations are crucial for effective mapping of GP priors to wide BNNs. Specifically, we leverage the closed-form 2-Wasserstein distance for efficient gradient-based optimization of reparameterized priors and activations. Beyond learned activations, we also introduce trainable periodic activations that ensure global stationarity by design, and functional priors conditioned on GP hyperparameters to allow efficient model selection. Empirically, our method consistently outperforms existing approaches or matches performance of the heuristic methods, while offering stronger theoretical foundations.", "categories": ["cs.LG"]}
+{"id": "2410.16420", "date": "2024-10-21", "title": "BI-EqNO: Generalized Approximate Bayesian Inference with an Equivariant Neural Operator Framework", "abstract": "Bayesian inference offers a robust framework for updating prior beliefs based on new data using Bayes' theorem, but exact inference is often computationally infeasible, necessitating approximate methods. Though widely used, these methods struggle to estimate marginal likelihoods accurately, particularly due to the rigid functional structures of deterministic models like Gaussian processes and the limitations of small sample sizes in stochastic models like the ensemble Kalman method. In this work, we introduce BI-EqNO, an equivariant neural operator framework for generalized approximate Bayesian inference, designed to enhance both deterministic and stochastic approaches. BI-EqNO transforms priors into posteriors conditioned on observation data through data-driven training. The framework is flexible, supporting diverse prior and posterior representations with arbitrary discretizations and varying numbers of observations. Crucially, BI-EqNO's architecture ensures (1) permutation equivariance between prior and posterior representations, and (2) permutation invariance with respect to observational data. We demonstrate BI-EqNO's utility through two examples: (1) as a generalized Gaussian process (gGP) for regression, and (2) as an ensemble neural filter (EnNF) for sequential data assimilation. Results show that gGP outperforms traditional Gaussian processes by offering a more flexible representation of covariance functions. Additionally, EnNF not only outperforms the ensemble Kalman filter in small-ensemble settings but also has the potential to function as a \"super\" ensemble filter, capable of representing and integrating multiple ensemble filters for enhanced assimilation performance. This study highlights BI-EqNO's versatility and effectiveness, improving Bayesian inference through data-driven training while reducing computational costs across various applications.", "categories": ["cs.LG"]}
+{"id": "2410.16901", "date": "2024-10-22", "title": "Bayes without Underfitting: Fully Correlated Deep Learning Posteriors via Alternating Projections", "abstract": "Bayesian deep learning all too often underfits so that the Bayesian prediction is less accurate than a simple point estimate. Uncertainty quantification then comes at the cost of accuracy. For linearized models, the null space of the generalized Gauss-Newton matrix corresponds to parameters that preserve the training predictions of the point estimate. We propose to build Bayesian approximations in this null space, thereby guaranteeing that the Bayesian predictive does not underfit. We suggest a matrix-free algorithm for projecting onto this null space, which scales linearly with the number of parameters and quadratically with the number of output dimensions. We further propose an approximation that only scales linearly with parameters to make the method applicable to generative models. An extensive empirical evaluation shows that the approach scales to large models, including vision transformers with 28 million parameters.", "categories": ["cs.LG"]}
+{"id": "2410.22065", "date": "2024-10-29", "title": "Hamiltonian Monte Carlo on ReLU Neural Networks is Inefficient", "abstract": "We analyze the error rates of the Hamiltonian Monte Carlo algorithm with leapfrog integrator for Bayesian neural network inference. We show that due to the non-differentiability of activation functions in the ReLU family, leapfrog HMC for networks with these activation functions has a large local error rate of $\\Omega(\\epsilon)$ rather than the classical error rate of $O(\\epsilon^3)$. This leads to a higher rejection rate of the proposals, making the method inefficient. We then verify our theoretical findings through empirical simulations as well as experiments on a real-world dataset that highlight the inefficiency of HMC inference on ReLU-based neural networks compared to analytical networks.", "categories": ["cs.LG"]}
+{"id": "2410.22948", "date": "2024-10-30", "title": "ELBOing Stein: Variational Bayes with Stein Mixture Inference", "abstract": "Stein variational gradient descent (SVGD) [Liu and Wang, 2016] performs approximate Bayesian inference by representing the posterior with a set of particles. However, SVGD suffers from variance collapse, i.e. poor predictions due to underestimating uncertainty [Ba et al., 2021], even for moderately-dimensional models such as small Bayesian neural networks (BNNs). To address this issue, we generalize SVGD by letting each particle parameterize a component distribution in a mixture model. Our method, Stein Mixture Inference (SMI), optimizes a lower bound to the evidence (ELBO) and introduces user-specified guides parameterized by particles. SMI extends the Nonlinear SVGD framework [Wang and Liu, 2019] to the case of variational Bayes. SMI effectively avoids variance collapse, judging by a previously described test developed for this purpose, and performs well on standard data sets. In addition, SMI requires considerably fewer particles than SVGD to accurately estimate uncertainty for small BNNs. The synergistic combination of NSVGD, ELBO optimization and user-specified guides establishes a promising approach towards variational Bayesian inference in the case of tall and wide data.", "categories": ["cs.LG"]}
+{"id": "2411.00161", "date": "2024-10-31", "title": "Residual Deep Gaussian Processes on Manifolds", "abstract": "We propose practical deep Gaussian process models on Riemannian manifolds, similar in spirit to residual neural networks. With manifold-to-manifold hidden layers and an arbitrary last layer, they can model manifold- and scalar-valued functions, as well as vector fields. We target data inherently supported on manifolds, which is too complex for shallow Gaussian processes thereon. For example, while the latter perform well on high-altitude wind data, they struggle with the more intricate, nonstationary patterns at low altitudes. Our models significantly improve performance in these settings, enhancing prediction quality and uncertainty calibration, and remain robust to overfitting, reverting to shallow models when additional complexity is unneeded. We further showcase our models on Bayesian optimisation problems on manifolds, using stylised examples motivated by robotics, and obtain substantial improvements in later stages of the optimisation process. Finally, we show our models to have potential for speeding up inference for non-manifold data, when, and if, it can be mapped to a proxy manifold well enough.", "categories": ["cs.LG"]}
+{"id": "2411.00259", "date": "2024-10-31", "title": "Enhancing Diversity in Bayesian Deep Learning via Hyperspherical Energy Minimization of CKA", "abstract": "Particle-based Bayesian deep learning often requires a similarity metric to compare two networks. However, naive similarity metrics lack permutation invariance and are inappropriate for comparing networks. Centered Kernel Alignment (CKA) on feature kernels has been proposed to compare deep networks but has not been used as an optimization objective in Bayesian deep learning. In this paper, we explore the use of CKA in Bayesian deep learning to generate diverse ensembles and hypernetworks that output a network posterior. Noting that CKA projects kernels onto a unit hypersphere and that directly optimizing the CKA objective leads to diminishing gradients when two networks are very similar. We propose adopting the approach of hyperspherical energy (HE) on top of CKA kernels to address this drawback and improve training stability. Additionally, by leveraging CKA-based feature kernels, we derive feature repulsive terms applied to synthetically generated outlier examples. Experiments on both diverse ensembles and hypernetworks show that our approach significantly outperforms baselines in terms of uncertainty quantification in both synthetic and realistic outlier detection tasks.", "categories": ["cs.LG"]}
+{"id": "2411.00273", "date": "2024-11-01", "title": "Efficient Model Compression for Bayesian Neural Networks", "abstract": "Model Compression has drawn much attention within the deep learning community recently. Compressing a dense neural network offers many advantages including lower computation cost, deployability to devices of limited storage and memories, and resistance to adversarial attacks. This may be achieved via weight pruning or fully discarding certain input features. Here we demonstrate a novel strategy to emulate principles of Bayesian model selection in a deep learning setup. Given a fully connected Bayesian neural network with spike-and-slab priors trained via a variational algorithm, we obtain the posterior inclusion probability for every node that typically gets lost. We employ these probabilities for pruning and feature selection on a host of simulated and real-world benchmark data and find evidence of better generalizability of the pruned model in all our experiments.", "categories": ["cs.LG"]}
+{"id": "2411.01887", "date": "2024-11-04", "title": "Stein Variational Newton Neural Network Ensembles", "abstract": "Deep neural network ensembles are powerful tools for uncertainty quantification, which have recently been re-interpreted from a Bayesian perspective. However, current methods inadequately leverage second-order information of the loss landscape, despite the recent availability of efficient Hessian approximations. We propose a novel approximate Bayesian inference method that modifies deep ensembles to incorporate Stein Variational Newton updates. Our approach uniquely integrates scalable modern Hessian approximations, achieving faster convergence and more accurate posterior distribution approximations. We validate the effectiveness of our method on diverse regression and classification tasks, demonstrating superior performance with a significantly reduced number of training epochs compared to existing ensemble-based methods, while enhancing uncertainty quantification and robustness against overfitting.", "categories": ["cs.LG"]}
+{"id": "2411.05899", "date": "2024-11-08", "title": "Streaming Bayes GFlowNets", "abstract": "Bayes' rule naturally allows for inference refinement in a streaming fashion, without the need to recompute posteriors from scratch whenever new data arrives. In principle, Bayesian streaming is straightforward: we update our prior with the available data and use the resulting posterior as a prior when processing the next data chunk. In practice, however, this recipe entails i) approximating an intractable posterior at each time step; and ii) encapsulating results appropriately to allow for posterior propagation. For continuous state spaces, variational inference (VI) is particularly convenient due to its scalability and the tractability of variational posteriors. For discrete state spaces, however, state-of-the-art VI results in analytically intractable approximations that are ill-suited for streaming settings. To enable streaming Bayesian inference over discrete parameter spaces, we propose streaming Bayes GFlowNets (abbreviated as SB-GFlowNets) by leveraging the recently proposed GFlowNets -- a powerful class of amortized samplers for discrete compositional objects. Notably, SB-GFlowNet approximates the initial posterior using a standard GFlowNet and subsequently updates it using a tailored procedure that requires only the newly observed data. Our case studies in linear preference learning and phylogenetic inference showcase the effectiveness of SB-GFlowNets in sampling from an unnormalized posterior in a streaming setting. As expected, we also observe that SB-GFlowNets is significantly faster than repeatedly training a GFlowNet from scratch to sample from the full posterior.", "categories": ["cs.LG"]}
+{"id": "2411.08739", "date": "2024-11-13", "title": "Bayesian Comparisons Between Representations", "abstract": "Which neural networks are similar is a fundamental question for both machine learning and neuroscience. Here, it is proposed to base comparisons on the predictive distributions of linear readouts from intermediate representations. In Bayesian statistics, the prior predictive distribution is a full description of the inductive bias and generalization of a model, making it a great basis for comparisons. This distribution directly gives the evidence a dataset would provide in favor of the model. If we want to compare multiple models to each other, we can use a metric for probability distributions like the Jensen-Shannon distance or the total variation distance. As these are metrics, this induces pseudo-metrics for representations, which measure how well two representations could be distinguished based on a linear read out. For a linear readout with a Gaussian prior on the read-out weights and Gaussian noise, we can analytically compute the (prior and posterior) predictive distributions without approximations. These distributions depend only on the linear kernel matrix of the representations in the model. Thus, the Bayesian metrics connect to both linear read-out based comparisons and kernel based metrics like centered kernel alignment and representational similarity analysis. The new methods are demonstrated with deep neural networks trained on ImageNet-1k comparing them to each other and a small subset of the Natural Scenes Dataset. The Bayesian comparisons are correlated to but distinct from existing metrics. Evaluations vary slightly less across random image samples and yield informative results with full uncertainty information. Thus the proposed Bayesian metrics nicely extend our toolkit for comparing representations.", "categories": ["cs.LG"]}
+{"id": "2411.11132", "date": "2024-11-17", "title": "Variational Bayesian Bow tie Neural Networks with Shrinkage", "abstract": "Despite the dominant role of deep models in machine learning, limitations persist, including overconfident predictions, susceptibility to adversarial attacks, and underestimation of variability in predictions. The Bayesian paradigm provides a natural framework to overcome such issues and has become the gold standard for uncertainty estimation with deep models, also providing improved accuracy and a framework for tuning critical hyperparameters. However, exact Bayesian inference is challenging, typically involving variational algorithms that impose strong independence and distributional assumptions. Moreover, existing methods are sensitive to the architectural choice of the network. We address these issues by focusing on a stochastic relaxation of the standard feed-forward rectified neural network and using sparsity-promoting priors on the weights of the neural network for increased robustness to architectural design. Thanks to Polya-Gamma data augmentation tricks, which render a conditionally linear and Gaussian model, we derive a fast, approximate variational inference algorithm that avoids distributional assumptions and independence across layers. Suitable strategies to further improve scalability and account for multimodality are considered.", "categories": ["cs.LG"]}
+{"id": "2411.12102", "date": "2024-11-18", "title": "BALI: Learning Neural Networks via Bayesian Layerwise Inference", "abstract": "We introduce a new method for learning Bayesian neural networks, treating them as a stack of multivariate Bayesian linear regression models. The main idea is to infer the layerwise posterior exactly if we know the target outputs of each layer. We define these pseudo-targets as the layer outputs from the forward pass, updated by the backpropagated gradients of the objective function. The resulting layerwise posterior is a matrix-normal distribution with a Kronecker-factorized covariance matrix, which can be efficiently inverted. Our method extends to the stochastic mini-batch setting using an exponential moving average over natural-parameter terms, thus gradually forgetting older data. The method converges in few iterations and performs as well as or better than leading Bayesian neural network methods on various regression, classification, and out-of-distribution detection benchmarks.", "categories": ["cs.LG"]}
+{"id": "2411.14202", "date": "2024-11-21", "title": "Revised Regularization for Efficient Continual Learning through Correlation-Based Parameter Update in Bayesian Neural Networks", "abstract": "We propose a Bayesian neural network-based continual learning algorithm using Variational Inference, aiming to overcome several drawbacks of existing methods. Specifically, in continual learning scenarios, storing network parameters at each step to retain knowledge poses challenges. This is compounded by the crucial need to mitigate catastrophic forgetting, particularly given the limited access to past datasets, which complicates maintaining correspondence between network parameters and datasets across all sessions. Current methods using Variational Inference with KL divergence risk catastrophic forgetting during uncertain node updates and coupled disruptions in certain nodes. To address these challenges, we propose the following strategies. To reduce the storage of the dense layer parameters, we propose a parameter distribution learning method that significantly reduces the storage requirements. In the continual learning framework employing variational inference, our study introduces a regularization term that specifically targets the dynamics and population of the mean and variance of the parameters. This term aims to retain the benefits of KL divergence while addressing related challenges. To ensure proper correspondence between network parameters and the data, our method introduces an importance-weighted Evidence Lower Bound term to capture data and parameter correlations. This enables storage of common and distinctive parameter hyperspace bases. The proposed method partitions the parameter space into common and distinctive subspaces, with conditions for effective backward and forward knowledge transfer, elucidating the network-parameter dataset correspondence. The experimental results demonstrate the effectiveness of our method across diverse datasets and various combinations of sequential datasets, yielding superior performance compared to existing approaches.", "categories": ["cs.CV", "cs.LG"]}
+{"id": "2411.18425", "date": "2024-11-27", "title": "Streamlining Prediction in Bayesian Deep Learning", "abstract": "The rising interest in Bayesian deep learning (BDL) has led to a plethora of methods for estimating the posterior distribution. However, efficient computation of inferences, such as predictions, has been largely overlooked with Monte Carlo integration remaining the standard. In this work we examine streamlining prediction in BDL through a single forward pass without sampling. For this we use local linearisation on activation functions and local Gaussian approximations at linear layers. Thus allowing us to analytically compute an approximation to the posterior predictive distribution. We showcase our approach for both MLP and transformers, such as ViT and GPT-2, and assess its performance on regression and classification tasks. Open-source library: https://github.com/AaltoML/SUQ", "categories": ["cs.LG"]}
+{"id": "2411.19729", "date": "2024-11-29", "title": "Risk-Averse Certification of Bayesian Neural Networks", "abstract": "In light of the inherently complex and dynamic nature of real-world environments, incorporating risk measures is crucial for the robustness evaluation of deep learning models. In this work, we propose a Risk-Averse Certification framework for Bayesian neural networks called RAC-BNN. Our method leverages sampling and optimisation to compute a sound approximation of the output set of a BNN, represented using a set of template polytopes. To enhance robustness evaluation, we integrate a coherent distortion risk measure--Conditional Value at Risk (CVaR)--into the certification framework, providing probabilistic guarantees based on empirical distributions obtained through sampling. We validate RAC-BNN on a range of regression and classification benchmarks and compare its performance with a state-of-the-art method. The results show that RAC-BNN effectively quantifies robustness under worst-performing risky scenarios, and achieves tighter certified bounds and higher efficiency in complex tasks.", "categories": ["cs.LG"]}
+{"id": "2412.01993", "date": "2024-12-02", "title": "Generalized EXTRA stochastic gradient Langevin dynamics", "abstract": "Langevin algorithms are popular Markov Chain Monte Carlo methods for Bayesian learning, particularly when the aim is to sample from the posterior distribution of a parametric model, given the input data and the prior distribution over the model parameters. Their stochastic versions such as stochastic gradient Langevin dynamics (SGLD) allow iterative learning based on randomly sampled mini-batches of large datasets and are scalable to large datasets. However, when data is decentralized across a network of agents subject to communication and privacy constraints, standard SGLD algorithms cannot be applied. Instead, we employ decentralized SGLD (DE-SGLD) algorithms, where Bayesian learning is performed collaboratively by a network of agents without sharing individual data. Nonetheless, existing DE-SGLD algorithms induce a bias at every agent that can negatively impact performance; this bias persists even when using full batches and is attributable to network effects. Motivated by the EXTRA algorithm and its generalizations for decentralized optimization, we propose the generalized EXTRA stochastic gradient Langevin dynamics, which eliminates this bias in the full-batch setting. Moreover, we show that, in the mini-batch setting, our algorithm provides performance bounds that significantly improve upon those of standard DE-SGLD algorithms in the literature. Our numerical results also demonstrate the efficiency of the proposed approach.", "categories": ["cs.LG"]}
+{"id": "2412.03312", "date": "2024-12-04", "title": "Path-Guided Particle-based Sampling", "abstract": "Particle-based Bayesian inference methods by sampling from a partition-free target (posterior) distribution, e.g., Stein variational gradient descent (SVGD), have attracted significant attention. We propose a path-guided particle-based sampling~(PGPS) method based on a novel Log-weighted Shrinkage (LwS) density path linking an initial distribution to the target distribution. We propose to utilize a Neural network to learn a vector field motivated by the Fokker-Planck equation of the designed density path. Particles, initiated from the initial distribution, evolve according to the ordinary differential equation defined by the vector field. The distribution of these particles is guided along a density path from the initial distribution to the target distribution. The proposed LwS density path allows for an efficient search of modes of the target distribution while canonical methods fail. We theoretically analyze the Wasserstein distance of the distribution of the PGPS-generated samples and the target distribution due to approximation and discretization errors. Practically, the proposed PGPS-LwS method demonstrates higher Bayesian inference accuracy and better calibration ability in experiments conducted on both synthetic and real-world Bayesian learning tasks, compared to baselines, such as SVGD and Langevin dynamics, etc.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2412.15758", "date": "2024-12-20", "title": "Function Space Diversity for Uncertainty Prediction via Repulsive Last-Layer Ensembles", "abstract": "Bayesian inference in function space has gained attention due to its robustness against overparameterization in neural networks. However, approximating the infinite-dimensional function space introduces several challenges. In this work, we discuss function space inference via particle optimization and present practical modifications that improve uncertainty estimation and, most importantly, make it applicable for large and pretrained networks. First, we demonstrate that the input samples, where particle predictions are enforced to be diverse, are detrimental to the model performance. While diversity on training data itself can lead to underfitting, the use of label-destroying data augmentation, or unlabeled out-of-distribution data can improve prediction diversity and uncertainty estimates. Furthermore, we take advantage of the function space formulation, which imposes no restrictions on network parameterization other than sufficient flexibility. Instead of using full deep ensembles to represent particles, we propose a single multi-headed network that introduces a minimal increase in parameters and computation. This allows seamless integration to pretrained networks, where this repulsive last-layer ensemble can be used for uncertainty aware fine-tuning at minimal additional cost. We achieve competitive results in disentangling aleatoric and epistemic uncertainty for active learning, detecting out-of-domain data, and providing calibrated uncertainty estimates under distribution shifts with minimal compute and memory.", "categories": ["cs.LG"]}

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+{"id": "2501.04272", "date": "2025-01-08", "title": "On weight and variance uncertainty in neural networks for regression tasks", "abstract": "We investigate the problem of weight uncertainty originally proposed by [Blundell et al. (2015). Weight uncertainty in neural networks. In International conference on machine learning, 1613-1622, PMLR.] in the context of neural networks designed for regression tasks, and we extend their framework by incorporating variance uncertainty into the model. Our analysis demonstrates that explicitly modeling uncertainty in the variance parameter can significantly enhance the predictive performance of Bayesian neural networks. By considering a full posterior distribution over the variance, the model achieves improved generalization compared to approaches that treat variance as fixed or deterministic. We evaluate the generalization capability of our proposed approach through a function approximation example and further validate it on the riboflavin genetic dataset. Our exploration encompasses both fully connected dense networks and dropout neural networks, employing Gaussian and spike-and-slab priors respectively for the network weights, providing a comprehensive assessment of how variance uncertainty affects model performance across different architectural choices.", "categories": ["cs.LG"]}
+{"id": "2501.06962", "date": "2025-01-12", "title": "Compact Bayesian Neural Networks via pruned MCMC sampling", "abstract": "Bayesian Neural Networks (BNNs) offer robust uncertainty quantification in model predictions, but training them presents a significant computational challenge. This is mainly due to the problem of sampling multimodal posterior distributions using Markov Chain Monte Carlo (MCMC) sampling and variational inference algorithms. Moreover, the number of model parameters scales exponentially with additional hidden layers, neurons, and features in the dataset. Typically, a significant portion of these densely connected parameters are redundant and pruning a neural network not only improves portability but also has the potential for better generalisation capabilities. In this study, we address some of the challenges by leveraging MCMC sampling with network pruning to obtain compact probabilistic models having removed redundant parameters. We sample the posterior distribution of model parameters (weights and biases) and prune weights with low importance, resulting in a compact model. We ensure that the compact BNN retains its ability to estimate uncertainty via the posterior distribution while retaining the model training and generalisation performance accuracy by adapting post-pruning resampling. We evaluate the effectiveness of our MCMC pruning strategy on selected benchmark datasets for regression and classification problems through empirical result analysis. We also consider two coral reef drill-core lithology classification datasets to test the robustness of the pruning model in complex real-world datasets. We further investigate if refining compact BNN can retain any loss of performance. Our results demonstrate the feasibility of training and pruning BNNs using MCMC whilst retaining generalisation performance with over 75% reduction in network size. This paves the way for developing compact BNN models that provide uncertainty estimates for real-world applications.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2501.08285", "date": "2025-01-14", "title": "Can Bayesian Neural Networks Explicitly Model Input Uncertainty?", "abstract": "Inputs to machine learning models can have associated noise or uncertainties, but they are often ignored and not modelled. It is unknown if Bayesian Neural Networks and their approximations are able to consider uncertainty in their inputs. In this paper we build a two input Bayesian Neural Network (mean and standard deviation) and evaluate its capabilities for input uncertainty estimation across different methods like Ensembles, MC-Dropout, and Flipout. Our results indicate that only some uncertainty estimation methods for approximate Bayesian NNs can model input uncertainty, in particular Ensembles and Flipout.", "categories": ["cs.CV", "cs.LG"]}
+{"id": "2501.11773", "date": "2025-01-20", "title": "Can Bayesian Neural Networks Make Confident Predictions?", "abstract": "Bayesian inference promises a framework for principled uncertainty quantification of neural network predictions. Barriers to adoption include the difficulty of fully characterizing posterior distributions on network parameters and the interpretability of posterior predictive distributions. We demonstrate that under a discretized prior for the inner layer weights, we can exactly characterize the posterior predictive distribution as a Gaussian mixture. This setting allows us to define equivalence classes of network parameter values which produce the same likelihood (training error) and to relate the elements of these classes to the network's scaling regime -- defined via ratios of the training sample size, the size of each layer, and the number of final layer parameters. Of particular interest are distinct parameter realizations that map to low training error and yet correspond to distinct modes in the posterior predictive distribution. We identify settings that exhibit such predictive multimodality, and thus provide insight into the accuracy of unimodal posterior approximations. We also characterize the capacity of a model to \"learn from data\" by evaluating contraction of the posterior predictive in different scaling regimes.", "categories": ["cs.LG"]}
+{"id": "2501.13483", "date": "2025-01-23", "title": "Robust Amortized Bayesian Inference with Self-Consistency Losses on Unlabeled Data", "abstract": "Amortized Bayesian inference (ABI) with neural networks can solve probabilistic inverse problems orders of magnitude faster than classical methods. However, ABI is not yet sufficiently robust for widespread and safe application. When performing inference on observations outside the scope of the simulated training data, posterior approximations are likely to become highly biased, which cannot be corrected by additional simulations due to the bad pre-asymptotic behavior of current neural posterior estimators. In this paper, we propose a semi-supervised approach that enables training not only on labeled simulated data generated from the model, but also on \\textit{unlabeled} data originating from any source, including real data. To achieve this, we leverage Bayesian self-consistency properties that can be transformed into strictly proper losses that do not require knowledge of ground-truth parameters. We test our approach on several real-world case studies, including applications to high-dimensional time-series and image data. Our results show that semi-supervised learning with unlabeled data drastically improves the robustness of ABI in the out-of-simulation regime. Notably, inference remains accurate even when evaluated on observations far away from the labeled and unlabeled data seen during training.", "categories": ["cs.LG"]}
+{"id": "2501.14265", "date": "2025-01-24", "title": "Bayesian Neural Networks for One-to-Many Mapping in Image Enhancement", "abstract": "In image enhancement tasks, such as low-light and underwater image enhancement, a degraded image can correspond to multiple plausible target images due to dynamic photography conditions. This naturally results in a one-to-many mapping problem. To address this, we propose a Bayesian Enhancement Model (BEM) that incorporates Bayesian Neural Networks (BNNs) to capture data uncertainty and produce diverse outputs. To enable fast inference, we introduce a BNN-DNN framework: a BNN is first employed to model the one-to-many mapping in a low-dimensional space, followed by a Deterministic Neural Network (DNN) that refines fine-grained image details. Extensive experiments on multiple low-light and underwater image enhancement benchmarks demonstrate the effectiveness of our method.", "categories": ["cs.CV"]}
+{"id": "2501.15573", "date": "2025-01-26", "title": "Approximate Message Passing for Bayesian Neural Networks", "abstract": "Bayesian neural networks (BNNs) offer the potential for reliable uncertainty quantification and interpretability, which are critical for trustworthy AI in high-stakes domains. However, existing methods often struggle with issues such as overconfidence, hyperparameter sensitivity, and posterior collapse, leaving room for alternative approaches. In this work, we advance message passing (MP) for BNNs and present a novel framework that models the predictive posterior as a factor graph. To the best of our knowledge, our framework is the first MP method that handles convolutional neural networks and avoids double-counting training data, a limitation of previous MP methods that causes overconfidence. We evaluate our approach on CIFAR-10 with a convolutional neural network of roughly 890k parameters and find that it can compete with the SOTA baselines AdamW and IVON, even having an edge in terms of calibration. On synthetic data, we validate the uncertainty estimates and observe a strong correlation (0.9) between posterior credible intervals and its probability of covering the true data-generating function outside the training range. While our method scales to an MLP with 5.6 million parameters, further improvements are necessary to match the scale and performance of state-of-the-art variational inference methods.", "categories": ["cs.CV", "cs.LG"]}
+{"id": "2501.17917", "date": "2025-01-29", "title": "Deep Ensembles Secretly Perform Empirical Bayes", "abstract": "Quantifying uncertainty in neural networks is a highly relevant problem which is essential to many applications. The two predominant paradigms to tackle this task are Bayesian neural networks (BNNs) and deep ensembles. Despite some similarities between these two approaches, they are typically surmised to lack a formal connection and are thus understood as fundamentally different. BNNs are often touted as more principled due to their reliance on the Bayesian paradigm, whereas ensembles are perceived as more ad-hoc; yet, deep ensembles tend to empirically outperform BNNs, with no satisfying explanation as to why this is the case. In this work we bridge this gap by showing that deep ensembles perform exact Bayesian averaging with a posterior obtained with an implicitly learned data-dependent prior. In other words deep ensembles are Bayesian, or more specifically, they implement an empirical Bayes procedure wherein the prior is learned from the data. This perspective offers two main benefits: (i) it theoretically justifies deep ensembles and thus provides an explanation for their strong empirical performance; and (ii) inspection of the learned prior reveals it is given by a mixture of point masses -- the use of such a strong prior helps elucidate observed phenomena about ensembles. Overall, our work delivers a newfound understanding of deep ensembles which is not only of interest in it of itself, but which is also likely to generate future insights that drive empirical improvements for these models.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2501.18665", "date": "2025-01-30", "title": "BARNN: A Bayesian Autoregressive and Recurrent Neural Network", "abstract": "Autoregressive and recurrent networks have achieved remarkable progress across various fields, from weather forecasting to molecular generation and Large Language Models. Despite their strong predictive capabilities, these models lack a rigorous framework for addressing uncertainty, which is key in scientific applications such as PDE solving, molecular generation and Machine Learning Force Fields. To address this shortcoming we present BARNN: a variational Bayesian Autoregressive and Recurrent Neural Network. BARNNs aim to provide a principled way to turn any autoregressive or recurrent model into its Bayesian version. BARNN is based on the variational dropout method, allowing to apply it to large recurrent neural networks as well. We also introduce a temporal version of the \"Variational Mixtures of Posteriors\" prior (tVAMP-prior) to make Bayesian inference efficient and well-calibrated. Extensive experiments on PDE modelling and molecular generation demonstrate that BARNN not only achieves comparable or superior accuracy compared to existing methods, but also excels in uncertainty quantification and modelling long-range dependencies.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2502.02345", "date": "2025-02-04", "title": "Low Rank Based Subspace Inference for the Laplace Approximation of Bayesian Neural Networks", "abstract": "Subspace inference for neural networks assumes that a subspace of their parameter space suffices to produce a reliable uncertainty quantification. In this work, we underpin the validity of this assumption by using low rank techniques. We derive an expression for a subspace model to a Bayesian inference scenario based on the Laplace approximation that is, in a certain sense, optimal given a specific dataset. We empirically show that a Laplace approximation constructed with a dimensionally reduced covariance matrix closely matches the full Laplace approximation obtained using the exact covariance matrix. Where feasible, this subspace model can serve as a baseline for benchmarking the performance of subspace models. In addition, we provide a scalable approximation of this subspace construction that is usable in practice and compare it to existing subspace models from the literature. In general, our approximation scheme outperforms previous work. Furthermore, we present a metric to qualitatively compare the approximation quality of different subspace models even if the exact Laplace approximation is unknown.", "categories": ["cs.LG"]}
+{"id": "2502.02463", "date": "2025-02-04", "title": "Distribution Transformers: Fast Approximate Bayesian Inference With On-The-Fly Prior Adaptation", "abstract": "While Bayesian inference provides a principled framework for reasoning under uncertainty, its widespread adoption is limited by the intractability of exact posterior computation, necessitating the use of approximate inference. However, existing methods are often computationally expensive, or demand costly retraining when priors change, limiting their utility, particularly in sequential inference problems such as real-time sensor fusion. To address these challenges, we introduce the Distribution Transformer -- a novel architecture that can learn arbitrary distribution-to-distribution mappings. Our method can be trained to map a prior to the corresponding posterior, conditioned on some dataset -- thus performing approximate Bayesian inference. Our novel architecture represents a prior distribution as a (universally-approximating) Gaussian Mixture Model (GMM), and transforms it into a GMM representation of the posterior. The components of the GMM attend to each other via self-attention, and to the datapoints via cross-attention. We demonstrate that Distribution Transformers both maintain flexibility to vary the prior, and significantly reduces computation times-from minutes to milliseconds-while achieving log-likelihood performance on par with or superior to existing approximate inference methods across tasks such as sequential inference, quantum system parameter inference, and Gaussian Process predictive posterior inference with hyperpriors.", "categories": ["cs.LG"]}
+{"id": "2502.04247", "date": "2025-02-06", "title": "Student-t processes as infinite-width limits of posterior Bayesian neural networks", "abstract": "The asymptotic properties of Bayesian Neural Networks (BNNs) have been extensively studied, particularly regarding their approximations by Gaussian processes in the infinite-width limit. We extend these results by showing that posterior BNNs can be approximated by Student-t processes, which offer greater flexibility in modeling uncertainty. Specifically, we show that, if the parameters of a BNN follow a Gaussian prior distribution, and the variance of both the last hidden layer and the Gaussian likelihood function follows an Inverse-Gamma prior distribution, then the resulting posterior BNN converges to a Student-t process in the infinite-width limit. Our proof leverages the Wasserstein metric to establish control over the convergence rate of the Student-t process approximation.", "categories": ["cs.LG"]}
+{"id": "2502.06335", "date": "2025-02-10", "title": "Microcanonical Langevin Ensembles: Advancing the Sampling of Bayesian Neural Networks", "abstract": "Despite recent advances, sampling-based inference for Bayesian Neural Networks (BNNs) remains a significant challenge in probabilistic deep learning. While sampling-based approaches do not require a variational distribution assumption, current state-of-the-art samplers still struggle to navigate the complex and highly multimodal posteriors of BNNs. As a consequence, sampling still requires considerably longer inference times than non-Bayesian methods even for small neural networks, despite recent advances in making software implementations more efficient. Besides the difficulty of finding high-probability regions, the time until samplers provide sufficient exploration of these areas remains unpredictable. To tackle these challenges, we introduce an ensembling approach that leverages strategies from optimization and a recently proposed sampler called Microcanonical Langevin Monte Carlo (MCLMC) for efficient, robust and predictable sampling performance. Compared to approaches based on the state-of-the-art No-U-Turn Sampler, our approach delivers substantial speedups up to an order of magnitude, while maintaining or improving predictive performance and uncertainty quantification across diverse tasks and data modalities. The suggested Microcanonical Langevin Ensembles and modifications to MCLMC additionally enhance the method's predictability in resource requirements, facilitating easier parallelization. All in all, the proposed method offers a promising direction for practical, scalable inference for BNNs.", "categories": ["cs.LG"]}
+{"id": "2502.06601", "date": "2025-02-10", "title": "Amortized In-Context Bayesian Posterior Estimation", "abstract": "Bayesian inference provides a natural way of incorporating prior beliefs and assigning a probability measure to the space of hypotheses. Current solutions rely on iterative routines like Markov Chain Monte Carlo (MCMC) sampling and Variational Inference (VI), which need to be re-run whenever new observations are available. Amortization, through conditional estimation, is a viable strategy to alleviate such difficulties and has been the guiding principle behind simulation-based inference, neural processes and in-context methods using pre-trained models. In this work, we conduct a thorough comparative analysis of amortized in-context Bayesian posterior estimation methods from the lens of different optimization objectives and architectural choices. Such methods train an amortized estimator to perform posterior parameter inference by conditioning on a set of data examples passed as context to a sequence model such as a transformer. In contrast to language models, we leverage permutation invariant architectures as the true posterior is invariant to the ordering of context examples. Our empirical study includes generalization to out-of-distribution tasks, cases where the assumed underlying model is misspecified, and transfer from simulated to real problems. Subsequently, it highlights the superiority of the reverse KL estimator for predictive problems, especially when combined with the transformer architecture and normalizing flows.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2502.10540", "date": "2025-02-14", "title": "From Deep Additive Kernel Learning to Last-Layer Bayesian Neural Networks via Induced Prior Approximation", "abstract": "With the strengths of both deep learning and kernel methods like Gaussian Processes (GPs), Deep Kernel Learning (DKL) has gained considerable attention in recent years. From the computational perspective, however, DKL becomes challenging when the input dimension of the GP layer is high. To address this challenge, we propose the Deep Additive Kernel (DAK) model, which incorporates i) an additive structure for the last-layer GP; and ii) induced prior approximation for each GP unit. This naturally leads to a last-layer Bayesian neural network (BNN) architecture. The proposed method enjoys the interpretability of DKL as well as the computational advantages of BNN. Empirical results show that the proposed approach outperforms state-of-the-art DKL methods in both regression and classification tasks.", "categories": ["cs.LG"]}
+{"id": "2502.11617", "date": "2025-02-17", "title": "In-Context Parametric Inference: Point or Distribution Estimators?", "abstract": "Bayesian and frequentist inference are two fundamental paradigms in statistical estimation. Bayesian methods treat hypotheses as random variables, incorporating priors and updating beliefs via Bayes' theorem, whereas frequentist methods assume fixed but unknown hypotheses, relying on estimators like maximum likelihood. While extensive research has compared these approaches, the frequentist paradigm of obtaining point estimates has become predominant in deep learning, as Bayesian inference is challenging due to the computational complexity and the approximation gap of posterior estimation methods. However, a good understanding of trade-offs between the two approaches is lacking in the regime of amortized estimators, where in-context learners are trained to estimate either point values via maximum likelihood or maximum a posteriori estimation, or full posteriors using normalizing flows, score-based diffusion samplers, or diagonal Gaussian approximations, conditioned on observations. To help resolve this, we conduct a rigorous comparative analysis spanning diverse problem settings, from linear models to shallow neural networks, with a robust evaluation framework assessing both in-distribution and out-of-distribution generalization on tractable tasks. Our experiments indicate that amortized point estimators generally outperform posterior inference, though the latter remain competitive in some low-dimensional problems, and we further discuss why this might be the case.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2502.13105", "date": "2025-02-18", "title": "Enhanced uncertainty quantification variational autoencoders for the solution of Bayesian inverse problems", "abstract": "Among other uses, neural networks are a powerful tool for solving deterministic and Bayesian inverse problems in real-time, where variational autoencoders, a specialized type of neural network, enable the Bayesian estimation of model parameters and their distribution from observational data allowing real-time inverse uncertainty quantification. In this work, we build upon existing research [Goh, H. et al., Proceedings of Machine Learning Research, 2022] by proposing a novel loss function to train variational autoencoders for Bayesian inverse problems. When the forward map is affine, we provide a theoretical proof of the convergence of the latent states of variational autoencoders to the posterior distribution of the model parameters. We validate this theoretical result through numerical tests and we compare the proposed variational autoencoder with the existing one in the literature both in terms of accuracy and generalization properties. Finally, we test the proposed variational autoencoder on a Laplace equation, with comparison to the original one and Markov Chains Monte Carlo.", "categories": ["cs.LG"]}
+{"id": "2502.14298", "date": "2025-02-20", "title": "Generalization Certificates for Adversarially Robust Bayesian Linear Regression", "abstract": "Adversarial robustness of machine learning models is critical to ensuring reliable performance under data perturbations. Recent progress has been on point estimators, and this paper considers distributional predictors. First, using the link between exponential families and Bregman divergences, we formulate an adversarial Bregman divergence loss as an adversarial negative log-likelihood. Using the geometric properties of Bregman divergences, we compute the adversarial perturbation for such models in closed-form. Second, under such losses, we introduce \\emph{adversarially robust posteriors}, by exploiting the optimization-centric view of generalized Bayesian inference. Third, we derive the \\emph{first} rigorous generalization certificates in the context of an adversarial extension of Bayesian linear regression by leveraging the PAC-Bayesian framework. Finally, experiments on real and synthetic datasets demonstrate the superior robustness of the derived adversarially robust posterior over Bayes posterior, and also validate our theoretical guarantees.", "categories": ["cs.LG"]}
+{"id": "2502.15648", "date": "2025-02-21", "title": "Logit Disagreement: OoD Detection with Bayesian Neural Networks", "abstract": "Bayesian neural networks (BNNs), which estimate the full posterior distribution over model parameters, are well-known for their role in uncertainty quantification and its promising application in out-of-distribution detection (OoD). Amongst other uncertainty measures, BNNs provide a state-of-the art estimation of predictive entropy (total uncertainty) which can be decomposed as the sum of mutual information and expected entropy. In the context of OoD detection the estimation of predictive uncertainty in the form of the predictive entropy score confounds aleatoric and epistemic uncertainty, the latter being hypothesized to be high for OoD points. Despite these justifications, the mutual information score has been shown to perform worse than predictive entropy. Taking inspiration from Bayesian variational autoencoder (BVAE) literature, this work proposes to measure the disagreement between a corrected version of the pre-softmax quantities, otherwise known as logits, as an estimate of epistemic uncertainty for Bayesian NNs under mean field variational inference. The three proposed epistemic uncertainty scores demonstrate marked improvements over mutual information on a range of OoD experiments, with equal performance otherwise. Moreover, the epistemic uncertainty scores perform on par with the Bayesian benchmark predictive entropy on a range of MNIST and CIFAR10 experiments.", "categories": ["cs.CV", "cs.LG"]}
+{"id": "2502.18300", "date": "2025-02-25", "title": "Bayesian Computation in Deep Learning", "abstract": "Bayesian methods have shown success in deep learning applications. For example, in predictive tasks, Bayesian neural networks leverage Bayesian reasoning of model uncertainty to improve the reliability and uncertainty awareness of deep neural networks. In generative modeling domain, many widely used deep generative models, such as deep latent variable models, require approximate Bayesian inference to infer their latent variables for the training. In this chapter, we provide an introduction to approximate inference techniques as Bayesian computation methods applied to deep learning models, with a focus on Bayesian neural networks and deep generative models. We review two arguably most popular approximate Bayesian computational methods, stochastic gradient Markov chain Monte Carlo (SG-MCMC) and variational inference (VI), and explain their unique challenges in posterior inference as well as the solutions when applied to deep learning models.", "categories": ["cs.LG"]}
+{"id": "2502.21143", "date": "2025-02-28", "title": "Variational Bayesian Pseudo-Coreset", "abstract": "The success of deep learning requires large datasets and extensive training, which can create significant computational challenges. To address these challenges, pseudo-coresets, small learnable datasets that mimic the entire data, have been proposed. Bayesian Neural Networks, which offer predictive uncertainty and probabilistic interpretation for deep neural networks, also face issues with large-scale datasets due to their high-dimensional parameter space. Prior works on Bayesian Pseudo-Coresets (BPC) attempt to reduce the computational load for computing weight posterior distribution by a small number of pseudo-coresets but suffer from memory inefficiency during BPC training and sub-optimal results. To overcome these limitations, we propose Variational Bayesian Pseudo-Coreset (VBPC), a novel approach that utilizes variational inference to efficiently approximate the posterior distribution, reducing memory usage and computational costs while improving performance across benchmark datasets.", "categories": ["cs.LG"]}
+{"id": "2503.00699", "date": "2025-03-02", "title": "Parameter Expanded Stochastic Gradient Markov Chain Monte Carlo", "abstract": "Bayesian Neural Networks (BNNs) provide a promising framework for modeling predictive uncertainty and enhancing out-of-distribution robustness (OOD) by estimating the posterior distribution of network parameters. Stochastic Gradient Markov Chain Monte Carlo (SGMCMC) is one of the most powerful methods for scalable posterior sampling in BNNs, achieving efficiency by combining stochastic gradient descent with second-order Langevin dynamics. However, SGMCMC often suffers from limited sample diversity in practice, which affects uncertainty estimation and model performance. We propose a simple yet effective approach to enhance sample diversity in SGMCMC without the need for tempering or running multiple chains. Our approach reparameterizes the neural network by decomposing each of its weight matrices into a product of matrices, resulting in a sampling trajectory that better explores the target parameter space. This approach produces a more diverse set of samples, allowing faster mixing within the same computational budget. Notably, our sampler achieves these improvements without increasing the inference cost compared to the standard SGMCMC. Extensive experiments on image classification tasks, including OOD robustness, diversity, loss surface analyses, and a comparative study with Hamiltonian Monte Carlo, demonstrate the superiority of the proposed approach.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2503.07114", "date": "2025-03-10", "title": "Sequential Function-Space Variational Inference via Gaussian Mixture Approximation", "abstract": "Continual learning in neural networks aims to learn new tasks without forgetting old tasks. Sequential function-space variational inference (SFSVI) uses a Gaussian variational distribution to approximate the distribution of the outputs of the neural network corresponding to a finite number of selected inducing points. Since the posterior distribution of a neural network is multi-modal, a Gaussian distribution could only match one mode of the posterior distribution, and a Gaussian mixture distribution could be used to better approximate the posterior distribution. We propose an SFSVI method based on a Gaussian mixture variational distribution. We also compare different types of variational inference methods with a fixed pre-trained feature extractor (where continual learning is performed on the final layer) and without a fixed pre-trained feature extractor (where continual learning is performed on all layers). We find that in terms of final average accuracy, likelihood-focused Gaussian mixture SFSVI outperforms other sequential variational inference methods, especially in the latter case.", "categories": ["cs.LG"]}
+{"id": "2503.10496", "date": "2025-03-13", "title": "Explainable Bayesian deep learning through input-skip Latent Binary Bayesian Neural Networks", "abstract": "Modeling natural phenomena with artificial neural networks (ANNs) often provides highly accurate predictions. However, ANNs often suffer from over-parameterization, complicating interpretation and raising uncertainty issues. Bayesian neural networks (BNNs) address the latter by representing weights as probability distributions, allowing for predictive uncertainty evaluation. Latent binary Bayesian neural networks (LBBNNs) further handle structural uncertainty and sparsify models by removing redundant weights. This article advances LBBNNs by enabling covariates to skip to any succeeding layer or be excluded, simplifying networks and clarifying input impacts on predictions. Ultimately, a linear model or even a constant can be found to be optimal for a specific problem at hand. Furthermore, the input-skip LBBNN approach reduces network density significantly compared to standard LBBNNs, achieving over 99% reduction for small networks and over 99.9% for larger ones, while still maintaining high predictive accuracy and uncertainty measurement. For example, on MNIST, we reached 97% accuracy and great calibration with just 935 weights, reaching state-of-the-art for compression of neural networks. Furthermore, the proposed method accurately identifies the true covariates and adjusts for system non-linearity. The main contribution is the introduction of active paths, enhancing directly designed global and local explanations within the LBBNN framework, that have theoretical guarantees and do not require post hoc external tools for explanations.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2503.11808", "date": "2025-03-14", "title": "Understanding the Trade-offs in Accuracy and Uncertainty Quantification: Architecture and Inference Choices in Bayesian Neural Networks", "abstract": "As modern neural networks get more complex, specifying a model with high predictive performance and sound uncertainty quantification becomes a more challenging task. Despite some promising theoretical results on the true posterior predictive distribution of Bayesian neural networks, the properties of even the most commonly used posterior approximations are often questioned. Computational burdens and intractable posteriors expose miscalibrated Bayesian neural networks to poor accuracy and unreliable uncertainty estimates. Approximate Bayesian inference aims to replace unknown and intractable posterior distributions with some simpler but feasible distributions. The dimensions of modern deep models, coupled with the lack of identifiability, make Markov chain Monte Carlo (MCMC) tremendously expensive and unable to fully explore the multimodal posterior. On the other hand, variational inference benefits from improved computational complexity but lacks the asymptotical guarantees of sampling-based inference and tends to concentrate around a single mode. The performance of both approaches heavily depends on architectural choices; this paper aims to shed some light on this by considering the computational costs, accuracy and uncertainty quantification in different scenarios including large width and out-of-sample data. To improve posterior exploration, different model averaging and ensembling techniques are studied, along with their benefits on predictive performance. In our experiments, variational inference overall provided better uncertainty quantification than MCMC; further, stacking and ensembles of variational approximations provided comparable accuracy to MCMC at a much-reduced cost.", "categories": ["cs.LG"]}
+{"id": "2503.13296", "date": "2025-03-17", "title": "On Local Posterior Structure in Deep Ensembles", "abstract": "Bayesian Neural Networks (BNNs) often improve model calibration and predictive uncertainty quantification compared to point estimators such as maximum-a-posteriori (MAP). Similarly, deep ensembles (DEs) are also known to improve calibration, and therefore, it is natural to hypothesize that deep ensembles of BNNs (DE-BNNs) should provide even further improvements. In this work, we systematically investigate this across a number of datasets, neural network architectures, and BNN approximation methods and surprisingly find that when the ensembles grow large enough, DEs consistently outperform DE-BNNs on in-distribution data. To shine light on this observation, we conduct several sensitivity and ablation studies. Moreover, we show that even though DE-BNNs outperform DEs on out-of-distribution metrics, this comes at the cost of decreased in-distribution performance. As a final contribution, we open-source the large pool of trained models to facilitate further research on this topic.", "categories": ["cs.LG"]}
+{"id": "2503.13909", "date": "2025-03-18", "title": "Quantification of Uncertainties in Probabilistic Deep Neural Network by Implementing Boosting of Variational Inference", "abstract": "Modern neural network architectures have achieved remarkable accuracies but remain highly dependent on their training data, often lacking interpretability in their learned mappings. While effective on large datasets, they tend to overfit on smaller ones. Probabilistic neural networks, such as those utilizing variational inference, address this limitation by incorporating uncertainty estimation through weight distributions rather than point estimates. However, standard variational inference often relies on a single-density approximation, which can lead to poor posterior estimates and hinder model performance. We propose Boosted Bayesian Neural Networks (BBNN), a novel approach that enhances neural network weight distribution approximations using Boosting Variational Inference (BVI). By iteratively constructing a mixture of densities, BVI expands the approximating family, enabling a more expressive posterior that leads to improved generalization and uncertainty estimation. While this approach increases computational complexity, it significantly enhances accuracy an essential tradeoff, particularly in high-stakes applications such as medical diagnostics, where false negatives can have severe consequences. Our experimental results demonstrate that BBNN achieves ~5% higher accuracy compared to conventional neural networks while providing superior uncertainty quantification. This improvement highlights the effectiveness of leveraging a mixture-based variational family to better approximate the posterior distribution, ultimately advancing probabilistic deep learning.", "categories": ["cs.LG"]}
+{"id": "2503.17025", "date": "2025-03-21", "title": "A Guide to Bayesian Networks Software Packages for Structure and Parameter Learning -- 2025 Edition", "abstract": "A representation of the cause-effect mechanism is needed to enable artificial intelligence to represent how the world works. Bayesian Networks (BNs) have proven to be an effective and versatile tool for this task. BNs require constructing a structure of dependencies among variables and learning the parameters that govern these relationships. These tasks, referred to as structural learning and parameter learning, are actively investigated by the research community, with several algorithms proposed and no single method having established itself as standard. A wide range of software, tools, and packages have been developed for BNs analysis and made available to academic researchers and industry practitioners. As a consequence of having no one-size-fits-all solution, moving the first practical steps and getting oriented into this field is proving to be challenging to outsiders and beginners. In this paper, we review the most relevant tools and software for BNs structural and parameter learning to date, providing our subjective recommendations directed to an audience of beginners. In addition, we provide an extensive easy-to-consult overview table summarizing all software packages and their main features. By improving the reader understanding of which available software might best suit their needs, we improve accessibility to the field and make it easier for beginners to take their first step into it.", "categories": ["cs.AI"]}
+{"id": "2503.24016", "date": "2025-03-31", "title": "Bayesian Predictive Coding", "abstract": "Predictive coding (PC) is an influential theory of information processing in the brain, providing a biologically plausible alternative to backpropagation. It is motivated in terms of Bayesian inference, as hidden states and parameters are optimised via gradient descent on variational free energy. However, implementations of PC rely on maximum \\textit{a posteriori} (MAP) estimates of hidden states and maximum likelihood (ML) estimates of parameters, limiting their ability to quantify epistemic uncertainty. In this work, we investigate a Bayesian extension to PC that estimates a posterior distribution over network parameters. This approach, termed Bayesian Predictive coding (BPC), preserves the locality of PC and results in closed-form Hebbian weight updates. Compared to PC, our BPC algorithm converges in fewer epochs in the full-batch setting and remains competitive in the mini-batch setting. Additionally, we demonstrate that BPC offers uncertainty quantification comparable to existing methods in Bayesian deep learning, while also improving convergence properties. Together, these results suggest that BPC provides a biologically plausible method for Bayesian learning in the brain, as well as an attractive approach to uncertainty quantification in deep learning.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2504.02627", "date": "2025-04-03", "title": "Incorporating the ChEES Criterion into Sequential Monte Carlo Samplers", "abstract": "Markov chain Monte Carlo (MCMC) methods are a powerful but computationally expensive way of performing non-parametric Bayesian inference. MCMC proposals which utilise gradients, such as Hamiltonian Monte Carlo (HMC), can better explore the parameter space of interest if the additional hyper-parameters are chosen well. The No-U-Turn Sampler (NUTS) is a variant of HMC which is extremely effective at selecting these hyper-parameters but is slow to run and is not suited to GPU architectures. An alternative to NUTS, Change in the Estimator of the Expected Square HMC (ChEES-HMC) was shown not only to run faster than NUTS on GPU but also sample from posteriors more efficiently. Sequential Monte Carlo (SMC) samplers are another sampling method which instead output weighted samples from the posterior. They are very amenable to parallelisation and therefore being run on GPUs while having additional flexibility in their choice of proposal over MCMC. We incorporate (ChEEs-HMC) as a proposal into SMC samplers and demonstrate competitive but faster performance than NUTS on a number of tasks.", "categories": ["cs.LG"]}
+{"id": "2504.05004", "date": "2025-04-07", "title": "Stacking Variational Bayesian Monte Carlo", "abstract": "Approximate Bayesian inference for models with computationally expensive, black-box likelihoods poses a significant challenge, especially when the posterior distribution is complex. Many inference methods struggle to explore the parameter space efficiently under a limited budget of likelihood evaluations. Variational Bayesian Monte Carlo (VBMC) is a sample-efficient method that addresses this by building a local surrogate model of the log-posterior. However, its conservative exploration strategy, while promoting stability, can cause it to miss important regions of the posterior, such as distinct modes or long tails. In this work, we introduce Stacking Variational Bayesian Monte Carlo (S-VBMC), a method that overcomes this limitation by constructing a robust, global posterior approximation from multiple independent VBMC runs. Our approach merges these local approximations through a principled and inexpensive post-processing step that leverages VBMC's mixture posterior representation and per-component evidence estimates. Crucially, S-VBMC requires no additional likelihood evaluations and is naturally parallelisable, fitting seamlessly into existing inference workflows. We demonstrate its effectiveness on two synthetic problems designed to challenge VBMC's exploration and two real-world applications from computational neuroscience, showing substantial improvements in posterior approximation quality across all cases. Our code is available as a Python package at https://github.com/acerbilab/svbmc.", "categories": ["cs.LG"]}
+{"id": "2504.07696", "date": "2025-04-10", "title": "Conformalized Generative Bayesian Imaging: An Uncertainty Quantification Framework for Computational Imaging", "abstract": "Uncertainty quantification plays an important role in achieving trustworthy and reliable learning-based computational imaging. Recent advances in generative modeling and Bayesian neural networks have enabled the development of uncertainty-aware image reconstruction methods. Current generative model-based methods seek to quantify the inherent (aleatoric) uncertainty on the underlying image for given measurements by learning to sample from the posterior distribution of the underlying image. On the other hand, Bayesian neural network-based approaches aim to quantify the model (epistemic) uncertainty on the parameters of a deep neural network-based reconstruction method by approximating the posterior distribution of those parameters. Unfortunately, an ongoing need for an inversion method that can jointly quantify complex aleatoric uncertainty and epistemic uncertainty patterns still persists. In this paper, we present a scalable framework that can quantify both aleatoric and epistemic uncertainties. The proposed framework accepts an existing generative model-based posterior sampling method as an input and introduces an epistemic uncertainty quantification capability through Bayesian neural networks with latent variables and deep ensembling. Furthermore, by leveraging the conformal prediction methodology, the proposed framework can be easily calibrated to ensure rigorous uncertainty quantification. We evaluated the proposed framework on magnetic resonance imaging, computed tomography, and image inpainting problems and showed that the epistemic and aleatoric uncertainty estimates produced by the proposed framework display the characteristic features of true epistemic and aleatoric uncertainties. Furthermore, our results demonstrated that the use of conformal prediction on top of the proposed framework enables marginal coverage guarantees consistent with frequentist principles.", "categories": ["cs.LG"]}
+{"id": "2504.10076", "date": "2025-04-14", "title": "Towards Scalable Bayesian Optimization via Gradient-Informed Bayesian Neural Networks", "abstract": "Bayesian optimization (BO) is a widely used method for data-driven optimization that generally relies on zeroth-order data of objective function to construct probabilistic surrogate models. These surrogates guide the exploration-exploitation process toward finding global optimum. While Gaussian processes (GPs) are commonly employed as surrogates of the unknown objective function, recent studies have highlighted the potential of Bayesian neural networks (BNNs) as scalable and flexible alternatives. Moreover, incorporating gradient observations into GPs, when available, has been shown to improve BO performance. However, the use of gradients within BNN surrogates remains unexplored. By leveraging automatic differentiation, gradient information can be seamlessly integrated into BNN training, resulting in more informative surrogates for BO. We propose a gradient-informed loss function for BNN training, effectively augmenting function observations with local gradient information. The effectiveness of this approach is demonstrated on well-known benchmarks in terms of improved BNN predictions and faster BO convergence as the number of decision variables increases.", "categories": ["cs.LG"]}
+{"id": "2504.10753", "date": "2025-04-14", "title": "Epistemic Uncertainty-aware Recommendation Systems via Bayesian Deep Ensemble Learning", "abstract": "Recommending items to users has long been a fundamental task, and studies have tried to improve it ever since. Most well-known models commonly employ representation learning to map users and items into a unified embedding space for matching assessment. These approaches have primary limitations, especially when dealing with explicit feedback and sparse data contexts. Two primary limitations are their proneness to overfitting and failure to incorporate epistemic uncertainty in predictions. To address these problems, we propose a novel Bayesian Deep Ensemble Collaborative Filtering method named BDECF. To improve model generalization and quality, we utilize Bayesian Neural Networks, which incorporate uncertainty within their weight parameters. In addition, we introduce a new interpretable non-linear matching approach for the user and item embeddings, leveraging the advantages of the attention mechanism. Furthermore, we endorse the implementation of an ensemble-based supermodel to generate more robust and reliable predictions, resulting in a more complete model. Empirical evaluation through extensive experiments and ablation studies across a range of publicly accessible real-world datasets with differing sparsity characteristics confirms our proposed method's effectiveness and the importance of its components.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2505.03797", "date": "2025-05-01", "title": "Utilising Gradient-Based Proposals Within Sequential Monte Carlo Samplers for Training of Partial Bayesian Neural Networks", "abstract": "Partial Bayesian neural networks (pBNNs) have been shown to perform competitively with fully Bayesian neural networks while only having a subset of the parameters be stochastic. Using sequential Monte Carlo (SMC) samplers as the inference method for pBNNs gives a non-parametric probabilistic estimation of the stochastic parameters, and has shown improved performance over parametric methods. In this paper we introduce a new SMC-based training method for pBNNs by utilising a guided proposal and incorporating gradient-based Markov kernels, which gives us better scalability on high dimensional problems. We show that our new method outperforms the state-of-the-art in terms of predictive performance and optimal loss. We also show that pBNNs scale well with larger batch sizes, resulting in significantly reduced training times and often better performance.", "categories": ["cs.LG"]}
+{"id": "2505.02277", "date": "2025-05-04", "title": "Epistemic Wrapping for Uncertainty Quantification", "abstract": "Uncertainty estimation is pivotal in machine learning, especially for classification tasks, as it improves the robustness and reliability of models. We introduce a novel `Epistemic Wrapping' methodology aimed at improving uncertainty estimation in classification. Our approach uses Bayesian Neural Networks (BNNs) as a baseline and transforms their outputs into belief function posteriors, effectively capturing epistemic uncertainty and offering an efficient and general methodology for uncertainty quantification. Comprehensive experiments employing a Bayesian Neural Network (BNN) baseline and an Interval Neural Network for inference on the MNIST, Fashion-MNIST, CIFAR-10 and CIFAR-100 datasets demonstrate that our Epistemic Wrapper significantly enhances generalisation and uncertainty quantification.", "categories": ["cs.LG"]}
+{"id": "2505.02743", "date": "2025-05-05", "title": "Cooperative Variance Estimation and Bayesian Neural Networks for Disentangling Aleatoric and Epistemic Uncertainties", "abstract": "Real-world data contains aleatoric uncertainty - irreducible noise arising from imperfect measurements or from incomplete knowledge about the data generation process. Mean-variance estimation networks can learn this type of uncertainty but require ad-hoc regularization strategies to avoid overfitting and are unable to predict epistemic uncertainty (model uncertainty). Conversely, Bayesian neural networks predict epistemic uncertainty but are notoriously difficult to train due to the approximate nature of Bayesian inference. We propose to cooperatively train a variance estimation network with a Bayesian neural network and empirically demonstrate that the resulting model disentangles aleatoric and epistemic uncertainties while improving the mean estimation. We demonstrate the effectiveness and scalability of this method across a diverse range of datasets, including a time-dependent heteroscedastic regression dataset we created where the aleatoric uncertainty is known. The proposed method is straightforward to implement, robust, and adaptable to various model architectures.", "categories": ["cs.LG"]}
+{"id": "2505.11054", "date": "2025-05-16", "title": "NeuralSurv: Deep Survival Analysis with Bayesian Uncertainty Quantification", "abstract": "We introduce NeuralSurv, the first deep survival model to incorporate Bayesian uncertainty quantification. Our non-parametric, architecture-agnostic framework captures time-varying covariate-risk relationships in continuous time via a novel two-stage data-augmentation scheme, for which we establish theoretical guarantees. For efficient posterior inference, we introduce a mean-field variational algorithm with coordinate-ascent updates that scale linearly in model size. By locally linearizing the Bayesian neural network, we obtain full conjugacy and derive all coordinate updates in closed form. In experiments, NeuralSurv delivers superior calibration compared to state-of-the-art deep survival models, while matching or exceeding their discriminative performance across both synthetic benchmarks and real-world datasets. Our results demonstrate the value of Bayesian principles in data-scarce regimes by enhancing model calibration and providing robust, well-calibrated uncertainty estimates for the survival function.", "categories": ["cs.LG"]}
+{"id": "2505.11671", "date": "2025-05-16", "title": "Humble your Overconfident Networks: Unlearning Overfitting via Sequential Monte Carlo Tempered Deep Ensembles", "abstract": "Sequential Monte Carlo (SMC) methods offer a principled approach to Bayesian uncertainty quantification but are traditionally limited by the need for full-batch gradient evaluations. We introduce a scalable variant by incorporating Stochastic Gradient Hamiltonian Monte Carlo (SGHMC) proposals into SMC, enabling efficient mini-batch based sampling. Our resulting SMCSGHMC algorithm outperforms standard stochastic gradient descent (SGD) and deep ensembles across image classification, out-of-distribution (OOD) detection, and transfer learning tasks. We further show that SMCSGHMC mitigates overfitting and improves calibration, providing a flexible, scalable pathway for converting pretrained neural networks into well-calibrated Bayesian models.", "categories": ["cs.LG"]}
+{"id": "2505.13585", "date": "2025-05-19", "title": "Scalable Bayesian Monte Carlo: fast uncertainty estimation beyond deep ensembles", "abstract": "This work introduces a new method designed for Bayesian deep learning called scalable Bayesian Monte Carlo (SBMC). The method is comprised of a model and an algorithm. The model interpolates between a point estimator and the posterior. The algorithm is a parallel implementation of sequential Monte Carlo sampler (SMC$_\\parallel$) or Markov chain Monte Carlo (MCMC$_\\parallel$). We collectively refer to these consistent (asymptotically unbiased) algorithms as Bayesian Monte Carlo (BMC), and any such algorithm can be used in our SBMC method. The utility of the method is demonstrated on practical examples: MNIST, CIFAR, IMDb. A systematic numerical study reveals that for the same wall-clock time as state-of-the-art (SOTA) methods like deep ensembles (DE), SBMC achieves comparable or better accuracy and substantially improved uncertainty quantification (UQ)--in particular, epistemic UQ. This is demonstrated on the downstream task of estimating the confidence in predictions, which can be used for reliability assessment or abstention decisions.", "categories": ["cs.LG"]}
+{"id": "2505.14161", "date": "2025-05-20", "title": "Personalized Bayesian Federated Learning with Wasserstein Barycenter Aggregation", "abstract": "Personalized Bayesian federated learning (PBFL) handles non-i.i.d. client data and quantifies uncertainty by combining personalization with Bayesian inference. However, existing PBFL methods face two limitations: restrictive parametric assumptions in client posterior inference and naive parameter averaging for server aggregation. To overcome these issues, we propose FedWBA, a novel PBFL method that enhances both local inference and global aggregation. At the client level, we use particle-based variational inference for nonparametric posterior representation. At the server level, we introduce particle-based Wasserstein barycenter aggregation, offering a more geometrically meaningful approach. Theoretically, we provide local and global convergence guarantees for FedWBA. Locally, we prove a KL divergence decrease lower bound per iteration for variational inference convergence. Globally, we show that the Wasserstein barycenter converges to the true parameter as the client data size increases. Empirically, experiments show that FedWBA outperforms baselines in prediction accuracy, uncertainty calibration, and convergence rate, with ablation studies confirming its robustness.", "categories": ["cs.LG"]}
+{"id": "2505.15888", "date": "2025-05-21", "title": "Last Layer Empirical Bayes", "abstract": "The task of quantifying the inherent uncertainty associated with neural network predictions is a key challenge in artificial intelligence. Bayesian neural networks (BNNs) and deep ensembles are among the most prominent approaches to tackle this task. Both approaches produce predictions by computing an expectation of neural network outputs over some distribution on the corresponding weights; this distribution is given by the posterior in the case of BNNs, and by a mixture of point masses for ensembles. Inspired by recent work showing that the distribution used by ensembles can be understood as a posterior corresponding to a learned data-dependent prior, we propose last layer empirical Bayes (LLEB). LLEB instantiates a learnable prior as a normalizing flow, which is then trained to maximize the evidence lower bound; to retain tractability we use the flow only on the last layer. We show why LLEB is well motivated, and how it interpolates between standard BNNs and ensembles in terms of the strength of the prior that they use. LLEB performs on par with existing approaches, highlighting that empirical Bayes is a promising direction for future research in uncertainty quantification.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2505.17856", "date": "2025-05-23", "title": "Stochastic Weight Sharing for Bayesian Neural Networks", "abstract": "While offering a principled framework for uncertainty quantification in deep learning, the employment of Bayesian Neural Networks (BNNs) is still constrained by their increased computational requirements and the convergence difficulties when training very deep, state-of-the-art architectures. In this work, we reinterpret weight-sharing quantization techniques from a stochastic perspective in the context of training and inference with Bayesian Neural Networks (BNNs). Specifically, we leverage 2D adaptive Gaussian distributions, Wasserstein distance estimations, and alpha blending to encode the stochastic behaviour of a BNN in a lower dimensional, soft Gaussian representation. Through extensive empirical investigation, we demonstrate that our approach significantly reduces the computational overhead inherent in Bayesian learning by several orders of magnitude, enabling the efficient Bayesian training of large-scale models, such as ResNet-101 and Vision Transformer (VIT). On various computer vision benchmarks including CIFAR10, CIFAR100, and ImageNet1k. Our approach compresses model parameters by approximately 50x and reduces model size by 75, while achieving accuracy and uncertainty estimations comparable to the state-of-the-art.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2505.18077", "date": "2025-05-23", "title": "Bayesian Deep Learning for Discrete Choice", "abstract": "Discrete choice models (DCMs) are used to analyze individual decision-making in contexts such as transportation choices, political elections, and consumer preferences. DCMs play a central role in applied econometrics by enabling inference on key economic variables, such as marginal rates of substitution, rather than focusing solely on predicting choices on new unlabeled data. However, while traditional DCMs offer high interpretability and support for point and interval estimation of economic quantities, these models often underperform in predictive tasks compared to deep learning (DL) models. Despite their predictive advantages, DL models remain largely underutilized in discrete choice due to concerns about their lack of interpretability, unstable parameter estimates, and the absence of established methods for uncertainty quantification. Here, we introduce a deep learning model architecture specifically designed to integrate with approximate Bayesian inference methods, such as Stochastic Gradient Langevin Dynamics (SGLD). Our proposed model collapses to behaviorally informed hypotheses when data is limited, mitigating overfitting and instability in underspecified settings while retaining the flexibility to capture complex nonlinear relationships when sufficient data is available. We demonstrate our approach using SGLD through a Monte Carlo simulation study, evaluating both predictive metrics--such as out-of-sample balanced accuracy--and inferential metrics--such as empirical coverage for marginal rates of substitution interval estimates. Additionally, we present results from two empirical case studies: one using revealed mode choice data in NYC, and the other based on the widely used Swiss train choice stated preference data.", "categories": ["cs.LG"]}
+{"id": "2505.18280", "date": "2025-05-23", "title": "Feature Preserving Shrinkage on Bayesian Neural Networks via the R2D2 Prior", "abstract": "Bayesian neural networks (BNNs) treat neural network weights as random variables, which aim to provide posterior uncertainty estimates and avoid overfitting by performing inference on the posterior weights. However, the selection of appropriate prior distributions remains a challenging task, and BNNs may suffer from catastrophic inflated variance or poor predictive performance when poor choices are made for the priors. Existing BNN designs apply different priors to weights, while the behaviours of these priors make it difficult to sufficiently shrink noisy signals or they are prone to overshrinking important signals in the weights. To alleviate this problem, we propose a novel R2D2-Net, which imposes the R^2-induced Dirichlet Decomposition (R2D2) prior to the BNN weights. The R2D2-Net can effectively shrink irrelevant coefficients towards zero, while preventing key features from over-shrinkage. To approximate the posterior distribution of weights more accurately, we further propose a variational Gibbs inference algorithm that combines the Gibbs updating procedure and gradient-based optimization. This strategy enhances stability and consistency in estimation when the variational objective involving the shrinkage parameters is non-convex. We also analyze the evidence lower bound (ELBO) and the posterior concentration rates from a theoretical perspective. Experiments on both natural and medical image classification and uncertainty estimation tasks demonstrate satisfactory performance of our method.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2505.20235", "date": "2025-05-26", "title": "Variational Deep Learning via Implicit Regularization", "abstract": "Modern deep learning models generalize remarkably well in-distribution, despite being overparametrized and trained with little to no explicit regularization. Instead, current theory credits implicit regularization imposed by the choice of architecture, hyperparameters, and optimization procedure. However, deep neural networks can be surprisingly non-robust, resulting in overconfident predictions and poor out-of-distribution generalization. Bayesian deep learning addresses this via model averaging, but typically requires significant computational resources as well as carefully elicited priors to avoid overriding the benefits of implicit regularization. Instead, in this work, we propose to regularize variational neural networks solely by relying on the implicit bias of (stochastic) gradient descent. We theoretically characterize this inductive bias in overparametrized linear models as generalized variational inference and demonstrate the importance of the choice of parametrization. Empirically, our approach demonstrates strong in- and out-of-distribution performance without additional hyperparameter tuning and with minimal computational overhead.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2505.21857", "date": "2025-05-28", "title": "Revisiting Bayesian Model Averaging in the Era of Foundation Models", "abstract": "We revisit the classical, full-fledged Bayesian model averaging (BMA) paradigm to ensemble pre-trained and/or lightly-finetuned foundation models to enhance the classification performance on image and text data. To make BMA tractable under foundation models, we introduce trainable linear classifiers that take frozen features from the pre-trained foundation models as inputs. The model posteriors over the linear classifiers tell us which linear heads and frozen features are better suited for a given dataset, resulting in a principled model ensembling method. Furthermore, we propose a computationally cheaper, optimizable model averaging scheme (OMA). In OMA, we directly optimize the model ensemble weights, just like those weights based on model posterior distributions in BMA, by reducing the amount of surprise (expected entropy of the predictions) we get from predictions of ensembled models. With the rapid development of foundation models, these approaches will enable the incorporation of future, possibly significantly better foundation models to enhance the performance of challenging classification tasks.", "categories": ["cs.LG"]}
+{"id": "2505.22199", "date": "2025-05-28", "title": "Enhancing Uncertainty Estimation and Interpretability via Bayesian Non-negative Decision Layer", "abstract": "Although deep neural networks have demonstrated significant success due to their powerful expressiveness, most models struggle to meet practical requirements for uncertainty estimation. Concurrently, the entangled nature of deep neural networks leads to a multifaceted problem, where various localized explanation techniques reveal that multiple unrelated features influence the decisions, thereby undermining interpretability. To address these challenges, we develop a Bayesian Non-negative Decision Layer (BNDL), which reformulates deep neural networks as a conditional Bayesian non-negative factor analysis. By leveraging stochastic latent variables, the BNDL can model complex dependencies and provide robust uncertainty estimation. Moreover, the sparsity and non-negativity of the latent variables encourage the model to learn disentangled representations and decision layers, thereby improving interpretability. We also offer theoretical guarantees that BNDL can achieve effective disentangled learning. In addition, we developed a corresponding variational inference method utilizing a Weibull variational inference network to approximate the posterior distribution of the latent variables. Our experimental results demonstrate that with enhanced disentanglement capabilities, BNDL not only improves the model's accuracy but also provides reliable uncertainty estimation and improved interpretability.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2505.23320", "date": "2025-05-29", "title": "Efficient Parameter Estimation for Bayesian Network Classifiers using Hierarchical Linear Smoothing", "abstract": "Bayesian network classifiers (BNCs) possess a number of properties desirable for a modern classifier: They are easily interpretable, highly scalable, and offer adaptable complexity. However, traditional methods for learning BNCs have historically underperformed when compared to leading classification methods such as random forests. Recent parameter smoothing techniques using hierarchical Dirichlet processes (HDPs) have enabled BNCs to achieve performance competitive with random forests on categorical data, but these techniques are relatively inflexible, and require a complicated, specialized sampling process. In this paper, we introduce a novel method for parameter estimation that uses a log-linear regression to approximate the behaviour of HDPs. As a linear model, our method is remarkably flexible and simple to interpret, and can leverage the vast literature on learning linear models. Our experiments show that our method can outperform HDP smoothing while being orders of magnitude faster, remaining competitive with random forests on categorical data.", "categories": ["cs.LG"]}
+{"id": "2505.23947", "date": "2025-05-29", "title": "Position: The Future of Bayesian Prediction Is Prior-Fitted", "abstract": "Training neural networks on randomly generated artificial datasets yields Bayesian models that capture the prior defined by the dataset-generating distribution. Prior-data Fitted Networks (PFNs) are a class of methods designed to leverage this insight. In an era of rapidly increasing computational resources for pre-training and a near stagnation in the generation of new real-world data in many applications, PFNs are poised to play a more important role across a wide range of applications. They enable the efficient allocation of pre-training compute to low-data scenarios. Originally applied to small Bayesian modeling tasks, the field of PFNs has significantly expanded to address more complex domains and larger datasets. This position paper argues that PFNs and other amortized inference approaches represent the future of Bayesian inference, leveraging amortized learning to tackle data-scarce problems. We thus believe they are a fruitful area of research. In this position paper, we explore their potential and directions to address their current limitations.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2505.24006", "date": "2025-05-29", "title": "A2 Copula-Driven Spatial Bayesian Neural Network For Modeling Non-Gaussian Dependence: A Simulation Study", "abstract": "In this paper, we introduce the A2 Copula Spatial Bayesian Neural Network (A2-SBNN), a predictive spatial model designed to map coordinates to continuous fields while capturing both typical spatial patterns and extreme dependencies. By embedding the dual-tail novel Archimedean copula viz. A2 directly into the network's weight initialization, A2-SBNN naturally models complex spatial relationships, including rare co-movements in the data. The model is trained through a calibration-driven process combining Wasserstein loss, moment matching, and correlation penalties to refine predictions and manage uncertainty. Simulation results show that A2-SBNN consistently delivers high accuracy across a wide range of dependency strengths, offering a new, effective solution for spatial data modeling beyond traditional Gaussian-based approaches.", "categories": ["cs.LG"]}
+{"id": "2506.03670", "date": "2025-06-04", "title": "Position: There Is No Free Bayesian Uncertainty Quantification", "abstract": "Due to their intuitive appeal, Bayesian methods of modeling and uncertainty quantification have become popular in modern machine and deep learning. When providing a prior distribution over the parameter space, it is straightforward to obtain a distribution over the parameters that is conventionally interpreted as uncertainty quantification of the model. We challenge the validity of such Bayesian uncertainty quantification by discussing the equivalent optimization-based representation of Bayesian updating, provide an alternative interpretation that is coherent with the optimization-based perspective, propose measures of the quality of the Bayesian inferential stage, and suggest directions for future work.", "categories": ["cs.LG"]}
+{"id": "2506.05657", "date": "2025-06-06", "title": "Emulating compact binary population synthesis simulations with uncertainty quantification and model comparison using Bayesian normalizing flows", "abstract": "Population synthesis simulations of compact binary coalescences~(CBCs) play a crucial role in extracting astrophysical insights from an ensemble of gravitational wave~(GW) observations. However, realistic simulations can be costly to implement for a dense grid of initial conditions. Normalizing flows can emulate population synthesis runs to enable simulation-based inference from observed catalogs and data augmentation for feature prediction in rarely synthesizable sub-populations. However, flow predictions can be wrought with uncertainties, especially for sparse training sets. In this work, we develop a method for quantifying and marginalizing uncertainties in the emulators by implementing the Bayesian Normalizing flow, a conditional density estimator constructed from Bayesian neural networks. Using the exact likelihood function naturally associated with density estimators, we sample the posterior distribution of flow parameters with suitably chosen priors to quantify and marginalize over flow uncertainties. We demonstrate the accuracy, calibration, inference, and data-augmentation impacts of the estimated uncertainties for simulations of binary black hole populations formed through common envelope evolution. We outline the applications of the proposed methodology in the context of simulation-based inference from growing GW catalogs and feature prediction, with state-of-the-art binary evolution simulators, now marginalized over model and data uncertainties.", "categories": ["cs.LG"]}
+{"id": "2506.07247", "date": "2025-06-08", "title": "Promoting Ensemble Diversity with Interactive Bayesian Distributional Robustness for Fine-tuning Foundation Models", "abstract": "We introduce Interactive Bayesian Distributional Robustness (IBDR), a novel Bayesian inference framework that allows modeling the interactions between particles, thereby enhancing ensemble quality through increased particle diversity. IBDR is grounded in a generalized theoretical framework that connects the distributional population loss with the approximate posterior, motivating a practical dual optimization procedure that enforces distributional robustness while fostering particle diversity. We evaluate IBDR's performance against various baseline methods using the VTAB-1K benchmark and the common reasoning language task. The results consistently show that IBDR outperforms these baselines, underscoring its effectiveness in real-world applications.", "categories": ["cs.LG"]}
+{"id": "2506.09640", "date": "2025-06-11", "title": "Evasion Attacks Against Bayesian Predictive Models", "abstract": "There is an increasing interest in analyzing the behavior of machine learning systems against adversarial attacks. However, most of the research in adversarial machine learning has focused on studying weaknesses against evasion or poisoning attacks to predictive models in classical setups, with the susceptibility of Bayesian predictive models to attacks remaining underexplored. This paper introduces a general methodology for designing optimal evasion attacks against such models. We investigate two adversarial objectives: perturbing specific point predictions and altering the entire posterior predictive distribution. For both scenarios, we propose novel gradient-based attacks and study their implementation and properties in various computational setups.", "categories": ["cs.LG"]}
+{"id": "2506.09648", "date": "2025-06-11", "title": "Scaling Laws for Uncertainty in Deep Learning", "abstract": "Deep learning has recently revealed the existence of scaling laws, demonstrating that model performance follows predictable trends based on dataset and model sizes. Inspired by these findings and fascinating phenomena emerging in the over-parameterized regime, we examine a parallel direction: do similar scaling laws govern predictive uncertainties in deep learning? In identifiable parametric models, such scaling laws can be derived in a straightforward manner by treating model parameters in a Bayesian way. In this case, for example, we obtain $O(1/N)$ contraction rates for epistemic uncertainty with respect to the number of data $N$. However, in over-parameterized models, these guarantees do not hold, leading to largely unexplored behaviors. In this work, we empirically show the existence of scaling laws associated with various measures of predictive uncertainty with respect to dataset and model sizes. Through experiments on vision and language tasks, we observe such scaling laws for in- and out-of-distribution predictive uncertainty estimated through popular approximate Bayesian inference and ensemble methods. Besides the elegance of scaling laws and the practical utility of extrapolating uncertainties to larger data or models, this work provides strong evidence to dispel recurring skepticism against Bayesian approaches: \"In many applications of deep learning we have so much data available: what do we need Bayes for?\". Our findings show that \"so much data\" is typically not enough to make epistemic uncertainty negligible.", "categories": ["cs.LG"]}
+{"id": "2506.11898", "date": "2025-06-13", "title": "Martingale Posterior Neural Networks for Fast Sequential Decision Making", "abstract": "We introduce scalable algorithms for online learning of neural network parameters and Bayesian sequential decision making. Unlike classical Bayesian neural networks, which induce predictive uncertainty through a posterior over model parameters, our methods adopt a predictive-first perspective based on martingale posteriors. In particular, we work directly with the one-step-ahead posterior predictive, which we parameterize with a neural network and update sequentially with incoming observations. This decouples Bayesian decision-making from parameter-space inference: we sample from the posterior predictive for decision making, and update the parameters of the posterior predictive via fast, frequentist Kalman-filter-like recursions. Our algorithms operate in a fully online, replay-free setting, providing principled uncertainty quantification without costly posterior sampling. Empirically, they achieve competitive performance-speed trade-offs in non-stationary contextual bandits and Bayesian optimization, offering 10-100 times faster inference than classical Thompson sampling while maintaining comparable or superior decision performance.", "categories": ["cs.LG"]}
+{"id": "2506.18283", "date": "2025-06-23", "title": "Quantifying Uncertainty in the Presence of Distribution Shifts", "abstract": "Neural networks make accurate predictions but often fail to provide reliable uncertainty estimates, especially under covariate distribution shifts between training and testing. To address this problem, we propose a Bayesian framework for uncertainty estimation that explicitly accounts for covariate shifts. While conventional approaches rely on fixed priors, the key idea of our method is an adaptive prior, conditioned on both training and new covariates. This prior naturally increases uncertainty for inputs that lie far from the training distribution in regions where predictive performance is likely to degrade. To efficiently approximate the resulting posterior predictive distribution, we employ amortized variational inference. Finally, we construct synthetic environments by drawing small bootstrap samples from the training data, simulating a range of plausible covariate shift using only the original dataset. We evaluate our method on both synthetic and real-world data. It yields substantially improved uncertainty estimates under distribution shifts.", "categories": ["cs.LG"]}
+{"id": "2506.19144", "date": "2025-06-23", "title": "Posterior Contraction for Sparse Neural Networks in Besov Spaces with Intrinsic Dimensionality", "abstract": "This work establishes that sparse Bayesian neural networks achieve optimal posterior contraction rates over anisotropic Besov spaces and their hierarchical compositions. These structures reflect the intrinsic dimensionality of the underlying function, thereby mitigating the curse of dimensionality. Our analysis shows that Bayesian neural networks equipped with either sparse or continuous shrinkage priors attain the optimal rates which are dependent on the intrinsic dimension of the true structures. Moreover, we show that these priors enable rate adaptation, allowing the posterior to contract at the optimal rate even when the smoothness level of the true function is unknown. The proposed framework accommodates a broad class of functions, including additive and multiplicative Besov functions as special cases. These results advance the theoretical foundations of Bayesian neural networks and provide rigorous justification for their practical effectiveness in high-dimensional, structured estimation problems.", "categories": ["cs.LG"]}
+{"id": "2506.19726", "date": "2025-06-24", "title": "Precise Bayesian Neural Networks", "abstract": "Despite its long history, Bayesian neural networks (BNNs) and variational training remain underused in practice: standard Gaussian posteriors misalign with network geometry, KL terms can be brittle in high dimensions, and implementations often add complexity without reliably improving uncertainty. We revisit the problem through the lens of normalization. Because normalization layers neutralize the influence of weight magnitude, we model uncertainty \\emph{only in weight directions} using a von Mises-Fisher posterior on the unit sphere. High-dimensional geometry then yields a single, interpretable scalar per layer--the effective post-normalization noise $\\sigma_{\\mathrm{eff}}$--that (i) corresponds to simple additive Gaussian noise in the forward pass and (ii) admits a compact, dimension-aware KL in closed form. We derive accurate, closed-form approximations linking concentration $\\kappa$ to activation variance and to $\\sigma_{\\mathrm{eff}}$ across regimes, producing a lightweight, implementation-ready variational unit that fits modern normalized architectures and improves calibration without sacrificing accuracy. This dimension awareness is critical for stable optimization in high dimensions. In short, by aligning the variational posterior with the network's intrinsic geometry, BNNs can be simultaneously principled, practical, and precise.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2506.22848", "date": "2025-06-28", "title": "Scalable Structure Learning of Bayesian Networks by Learning Algorithm Ensembles", "abstract": "Learning the structure of Bayesian networks (BNs) from data is challenging, especially for datasets involving a large number of variables. The recently proposed divide-and-conquer (D\\&D) strategies present a promising approach for learning large BNs. However, they still face a main issue of unstable learning accuracy across subproblems. In this work, we introduce the idea of employing structure learning ensemble (SLE), which combines multiple BN structure learning algorithms, to consistently achieve high learning accuracy. We further propose an automatic approach called Auto-SLE for learning near-optimal SLEs, addressing the challenge of manually designing high-quality SLEs. The learned SLE is then integrated into a D\\&D method. Extensive experiments firmly show the superiority of our method over D\\&D methods with single BN structure learning algorithm in learning large BNs, achieving accuracy improvement usually by 30\\%$\\sim$225\\% on datasets involving 10,000 variables. Furthermore, our method generalizes well to datasets with many more (e.g., 30000) variables and different network characteristics than those present in the training data for learning the SLE. These results indicate the significant potential of employing (automatic learning of) SLEs for scalable BN structure learning.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2506.23773", "date": "2025-06-30", "title": "BayesL: a Logical Framework for the Verification of Bayesian Networks", "abstract": "Modern explainable AI still struggles with a fundamental gap: although Bayesian networks (BNs) provide transparent probabilistic structure, there is no unified way to formally express, query, and verify what these models imply. Analysts often rely on ad hoc queries, manual interventions, or informal reasoning to explore causal relations and hypothetical scenarios, making it difficult to systematically validate model behaviour, uncover hidden assumptions, and guarantee reliability. We introduce BayesL (pronounced Basil), a logical framework for specifying, querying, and verifying the behaviour of BNs. BayesL is a structured language that supports both probabilistic inference queries (e.g., marginal, conditional, MAP) and model-checking-style queries that specify formal properties of BN behaviour. It facilitates versatile reasoning over causal and evidential relationships, including counterfactual what-if scenarios via conditional probability tables updates, without requiring manual modifications to the model. In addition to graph structure reasoning and inference, BayesL enables the formal specification of properties, supported by dedicated model checking algorithms and a preliminary open-source implementation. By allowing inference and verification within a single formal language, BayesL establishes a white-box verification paradigm in which model structure, assumptions, and reasoning processes are explicitly encoded and systematically checked. We demonstrate this through two diagnostic case studies and a benchmark set of BN models, showing how BayesL clarifies BN behaviour in a precise and analyzable way, advancing the transparency, trustworthiness, and practical explainability of BN-based systems.", "categories": ["cs.AI"]}

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+{"id": "2507.07338", "date": "2025-07-09", "title": "Bayesian Double Descent", "abstract": "Double descent is a phenomenon of over-parameterized statistical models such as deep neural networks which have a re-descending property in their risk function. As the complexity of the model increases, risk exhibits a U-shaped region due to the traditional bias-variance trade-off, then as the number of parameters equals the number of observations and the model becomes one of interpolation where the risk can be unbounded and finally, in the over-parameterized region, it re-descends -- the double descent effect. Our goal is to show that this has a natural Bayesian interpretation. We also show that this is not in conflict with the traditional Occam's razor -- simpler models are preferred to complex ones, all else being equal. Our theoretical foundations use Bayesian model selection, the Dickey-Savage density ratio, and connect generalized ridge regression and global-local shrinkage methods with double descent. We illustrate our approach for high dimensional neural networks and provide detailed treatments of infinite Gaussian means models and non-parametric regression. Finally, we conclude with directions for future research.", "categories": ["cs.LG"]}
+{"id": "2507.08905", "date": "2025-07-11", "title": "Last Layer Hamiltonian Monte Carlo", "abstract": "We explore the use of Hamiltonian Monte Carlo (HMC) sampling as a probabilistic last layer approach for deep neural networks (DNNs). While HMC is widely regarded as a gold standard for uncertainty estimation, the computational demands limit its application to large-scale datasets and large DNN architectures. Although the predictions from the sampled DNN parameters can be parallelized, the computational cost still scales linearly with the number of samples (similar to an ensemble). Last layer HMC (LL--HMC) reduces the required computations by restricting the HMC sampling to the final layer of a DNN, making it applicable to more data-intensive scenarios with limited computational resources. In this paper, we compare LL-HMC against five last layer probabilistic deep learning (LL-PDL) methods across three real-world video datasets for driver action and intention. We evaluate the in-distribution classification performance, calibration, and out-of-distribution (OOD) detection. Due to the stochastic nature of the probabilistic evaluations, we performed five grid searches for different random seeds to avoid being reliant on a single initialization for the hyperparameter configurations. The results show that LL--HMC achieves competitive in-distribution classification and OOD detection performance. Additional sampled last layer parameters do not improve the classification performance, but can improve the OOD detection. Multiple chains or starting positions did not yield consistent improvements.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2507.14652", "date": "2025-07-19", "title": "Accelerating Hamiltonian Monte Carlo for Bayesian Inference in Neural Networks and Neural Operators", "abstract": "Hamiltonian Monte Carlo (HMC) is a powerful and accurate method to sample from the posterior distribution in Bayesian inference. However, HMC techniques are computationally demanding for Bayesian neural networks due to the high dimensionality of the network's parameter space and the non-convexity of their posterior distributions. Therefore, various approximation techniques, such as variational inference (VI) or stochastic gradient MCMC, are often employed to infer the posterior distribution of the network parameters. Such approximations introduce inaccuracies in the inferred distributions, resulting in unreliable uncertainty estimates. In this work, we propose a hybrid approach that combines inexpensive VI and accurate HMC methods to efficiently and accurately quantify uncertainties in neural networks and neural operators. The proposed approach leverages an initial VI training on the full network. We examine the influence of individual parameters on the prediction uncertainty, which shows that a large proportion of the parameters do not contribute substantially to uncertainty in the network predictions. This information is then used to significantly reduce the dimension of the parameter space, and HMC is performed only for the subset of network parameters that strongly influence prediction uncertainties. This yields a framework for accelerating the full batch HMC for posterior inference in neural networks. We demonstrate the efficiency and accuracy of the proposed framework on deep neural networks and operator networks, showing that inference can be performed for large networks with tens to hundreds of thousands of parameters. We show that this method can effectively learn surrogates for complex physical systems by modeling the operator that maps from upstream conditions to wall-pressure data on a cone in hypersonic flow.", "categories": ["cs.LG"]}
+{"id": "2507.16219", "date": "2025-07-22", "title": "Bayesian Deep Learning for Convective Initiation Nowcasting Uncertainty Estimation", "abstract": "This study evaluated the probability and uncertainty forecasts of five recently proposed Bayesian deep learning methods relative to a deterministic residual neural network (ResNet) baseline for 0-1 h convective initiation (CI) nowcasting using GOES-16 satellite infrared observations. Uncertainty was assessed by how well probabilistic forecasts were calibrated and how well uncertainty separated forecasts with large and small errors. Most of the Bayesian deep learning methods produced probabilistic forecasts that outperformed the deterministic ResNet, with one, the initial-weights ensemble + Monte Carlo (MC) dropout, an ensemble of deterministic ResNets with different initial weights to start training and dropout activated during inference, producing the most skillful and well-calibrated forecasts. The initial-weights ensemble + MC dropout benefited from generating multiple solutions that more thoroughly sampled the hypothesis space. The Bayesian ResNet ensemble was the only one that performed worse than the deterministic ResNet at longer lead times, likely due to the challenge of optimizing a larger number of parameters. To address this issue, the Bayesian-MOPED (MOdel Priors with Empirical Bayes using Deep neural network) ResNet ensemble was adopted, and it enhanced forecast skill by constraining the hypothesis search near the deterministic ResNet hypothesis. All Bayesian methods demonstrated well-calibrated uncertainty and effectively separated cases with large and small errors. In case studies, the initial-weights ensemble + MC dropout demonstrated better forecast skill than the Bayesian-MOPED ensemble and the deterministic ResNet on selected CI events in clear-sky regions. However, the initial-weights ensemble + MC dropout exhibited poorer generalization in clear-sky and anvil cloud regions without CI occurrence compared to the deterministic ResNet and Bayesian-MOPED ensemble.", "categories": ["cs.AI"]}
+{"id": "2507.17013", "date": "2025-07-22", "title": "laplax -- Laplace Approximations with JAX", "abstract": "The Laplace approximation provides a scalable and efficient means of quantifying weight-space uncertainty in deep neural networks, enabling the application of Bayesian tools such as predictive uncertainty and model selection via Occam's razor. In this work, we introduce laplax, a new open-source Python package for performing Laplace approximations with jax. Designed with a modular and purely functional architecture and minimal external dependencies, laplax offers a flexible and researcher-friendly framework for rapid prototyping and experimentation. Its goal is to facilitate research on Bayesian neural networks, uncertainty quantification for deep learning, and the development of improved Laplace approximation techniques.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2507.21449", "date": "2025-07-29", "title": "From Global to Local: A Scalable Benchmark for Local Posterior Sampling", "abstract": "Degeneracy is an inherent feature of the loss landscape of neural networks, but it is not well understood how stochastic gradient MCMC (SGMCMC) algorithms interact with this degeneracy. In particular, current global convergence guarantees for common SGMCMC algorithms rely on assumptions which are likely incompatible with degenerate loss landscapes. In this paper, we argue that this gap requires a shift in focus from global to local posterior sampling, and, as a first step, we introduce a novel scalable benchmark for evaluating the local sampling performance of SGMCMC algorithms. We evaluate a number of common algorithms, and find that RMSProp-preconditioned SGLD is most effective at faithfully representing the local geometry of the posterior distribution. Although we lack theoretical guarantees about global sampler convergence, our empirical results show that we are able to extract non-trivial local information in models with up to O(100M) parameters.", "categories": ["cs.LG"]}
+{"id": "2507.22095", "date": "2025-07-29", "title": "Posterior Bayesian Neural Networks with Dependent Weights", "abstract": "We consider fully connected and feedforward deep neural networks with dependent and possibly heavy-tailed weights, as introduced in [26], to address limitations of the standard Gaussian prior. It has been proved in [26] that, as the number of nodes in the hidden layers grows large, according to a sequential and ordered limit, the law of the output converges weakly to a Gaussian mixture. In this paper, we study the neural network through the lens of the posterior distribution with a Gaussian likelihood. If the random covariance matrix of the infinite-width limit is positive definite under the prior, we identify the posterior distribution of the output in the wide-width limit according to a sequential regime. Remarkably, we provide mild sufficient conditions to ensure the aforementioned invertibility of the random covariance matrix under the prior, thereby extending the results in [8]. Among our results, we present sufficient conditions on some model parameters (the activation function and the associated L\\'evy measures) which ensure that the sequential limits are independent of the order. We illustrate our findings with examples and numerical simulations.", "categories": ["cs.LG"]}
+{"id": "2508.08880", "date": "2025-08-12", "title": "Hi-fi functional priors by learning activations", "abstract": "Function-space priors in Bayesian Neural Networks (BNNs) provide a more intuitive approach to embedding beliefs directly into the model's output, thereby enhancing regularization, uncertainty quantification, and risk-aware decision-making. However, imposing function-space priors on BNNs is challenging. We address this task through optimization techniques that explore how trainable activations can accommodate higher-complexity priors and match intricate target function distributions. We investigate flexible activation models, including Pade functions and piecewise linear functions, and discuss the learning challenges related to identifiability, loss construction, and symmetries. Our empirical findings indicate that even BNNs with a single wide hidden layer when equipped with flexible trainable activation, can effectively achieve desired function-space priors.", "categories": ["cs.LG"]}
+{"id": "2508.11145", "date": "2025-08-15", "title": "Towards the Next-generation Bayesian Network Classifiers", "abstract": "Bayesian network classifiers provide a feasible solution to tabular data classification, with a number of merits like high time and memory efficiency, and great explainability. However, due to the parameter explosion and data sparsity issues, Bayesian network classifiers are restricted to low-order feature dependency modeling, making them struggle in extrapolating the occurrence probabilities of complex real-world data. In this paper, we propose a novel paradigm to design high-order Bayesian network classifiers, by learning distributional representations for feature values, as what has been done in word embedding and graph representation learning. The learned distributional representations are encoded with the semantic relatedness between different features through their observed co-occurrence patterns in training data, which then serve as a hallmark to extrapolate the occurrence probabilities of new test samples. As a classifier design realization, we remake the K-dependence Bayesian classifier (KDB) by extending it into a neural version, i.e., NeuralKDB, where a novel neural network architecture is designed to learn distributional representations of feature values and parameterize the conditional probabilities between interdependent features. A stochastic gradient descent based algorithm is designed to train the NeuralKDB model efficiently. Extensive classification experiments on 60 UCI datasets demonstrate that the proposed NeuralKDB classifier excels in capturing high-order feature dependencies and significantly outperforms the conventional Bayesian network classifiers, as well as other competitive classifiers, including two neural network based classifiers without distributional representation learning.", "categories": ["cs.LG"]}
+{"id": "2508.13598", "date": "2025-08-19", "title": "Approximate Bayesian Inference via Bitstring Representations", "abstract": "The machine learning community has recently put effort into quantized or low-precision arithmetics to scale large models. This paper proposes performing probabilistic inference in the quantized, discrete parameter space created by these representations, effectively enabling us to learn a continuous distribution using discrete parameters. We consider both 2D densities and quantized neural networks, where we introduce a tractable learning approach using probabilistic circuits. This method offers a scalable solution to manage complex distributions and provides clear insights into model behavior. We validate our approach with various models, demonstrating inference efficiency without sacrificing accuracy. This work advances scalable, interpretable machine learning by utilizing discrete approximations for probabilistic computations.", "categories": ["cs.LG"]}
+{"id": "2508.21488", "date": "2025-08-29", "title": "Priors Matter: Addressing Misspecification in Bayesian Deep Q-Learning", "abstract": "Uncertainty quantification in reinforcement learning can greatly improve exploration and robustness. Approximate Bayesian approaches have recently been popularized to quantify uncertainty in model-free algorithms. However, so far the focus has been on improving the accuracy of the posterior approximation, instead of studying the accuracy of the prior and likelihood assumptions underlying the posterior. In this work, we demonstrate that there is a cold posterior effect in Bayesian deep Q-learning, where contrary to theory, performance increases when reducing the temperature of the posterior. To identify and overcome likely causes, we challenge common assumptions made on the likelihood and priors in Bayesian model-free algorithms. We empirically study prior distributions and show through statistical tests that the common Gaussian likelihood assumption is frequently violated. We argue that developing more suitable likelihoods and priors should be a key focus in future Bayesian reinforcement learning research and we offer simple, implementable solutions for better priors in deep Q-learning that lead to more performant Bayesian algorithms.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2509.05732", "date": "2025-09-06", "title": "Simulation Priors for Data-Efficient Deep Learning", "abstract": "How do we enable AI systems to efficiently learn in the real-world? First-principles models are widely used to simulate natural systems, but often fail to capture real-world complexity due to simplifying assumptions. In contrast, deep learning approaches can estimate complex dynamics with minimal assumptions but require large, representative datasets. We propose SimPEL, a method that efficiently combines first-principles models with data-driven learning by using low-fidelity simulators as priors in Bayesian deep learning. This enables SimPEL to benefit from simulator knowledge in low-data regimes and leverage deep learning's flexibility when more data is available, all the while carefully quantifying epistemic uncertainty. We evaluate SimPEL on diverse systems, including biological, agricultural, and robotic domains, showing superior performance in learning complex dynamics. For decision-making, we demonstrate that SimPEL bridges the sim-to-real gap in model-based reinforcement learning. On a high-speed RC car task, SimPEL learns a highly dynamic parking maneuver involving drifting with substantially less data than state-of-the-art baselines. These results highlight the potential of SimPEL for data-efficient learning and control in complex real-world environments.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2509.10132", "date": "2025-09-12", "title": "Cost-Free Personalization via Information-Geometric Projection in Bayesian Federated Learning", "abstract": "Bayesian Federated Learning (BFL) combines uncertainty modeling with decentralized training, enabling the development of personalized and reliable models under data heterogeneity and privacy constraints. Existing approaches typically rely on Markov Chain Monte Carlo (MCMC) sampling or variational inference, often incorporating personalization mechanisms to better adapt to local data distributions. In this work, we propose an information-geometric projection framework for personalization in parametric BFL. By projecting the global model onto a neighborhood of the user's local model, our method enables a tunable trade-off between global generalization and local specialization. Under mild assumptions, we show that this projection step is equivalent to computing a barycenter on the statistical manifold, allowing us to derive closed-form solutions and achieve cost-free personalization. We apply the proposed approach to a variational learning setup using the Improved Variational Online Newton (IVON) optimizer and extend its application to general aggregation schemes in BFL. Empirical evaluations under heterogeneous data distributions confirm that our method effectively balances global and local performance with minimal computational overhead.", "categories": ["cs.LG"]}
+{"id": "2509.19078", "date": "2025-09-23", "title": "Diffusion Bridge Variational Inference for Deep Gaussian Processes", "abstract": "Deep Gaussian processes (DGPs) enable expressive hierarchical Bayesian modeling but pose substantial challenges for posterior inference, especially over inducing variables. Denoising diffusion variational inference (DDVI) addresses this by modeling the posterior as a time-reversed diffusion from a simple Gaussian prior. However, DDVI's fixed unconditional starting distribution remains far from the complex true posterior, resulting in inefficient inference trajectories and slow convergence. In this work, we propose Diffusion Bridge Variational Inference (DBVI), a principled extension of DDVI that initiates the reverse diffusion from a learnable, data-dependent initial distribution. This initialization is parameterized via an amortized neural network and progressively adapted using gradients from the ELBO objective, reducing the posterior gap and improving sample efficiency. To enable scalable amortization, we design the network to operate on the inducing inputs, which serve as structured, low-dimensional summaries of the dataset and naturally align with the inducing variables' shape. DBVI retains the mathematical elegance of DDVI, including Girsanov-based ELBOs and reverse-time SDEs,while reinterpreting the prior via a Doob-bridged diffusion process. We derive a tractable training objective under this formulation and implement DBVI for scalable inference in large-scale DGPs. Across regression, classification, and image reconstruction tasks, DBVI consistently outperforms DDVI and other variational baselines in predictive accuracy, convergence speed, and posterior quality.", "categories": ["cs.LG"]}
+{"id": "2509.20574", "date": "2025-09-24", "title": "The Sensitivity of Variational Bayesian Neural Network Performance to Hyperparameters", "abstract": "In scientific applications, predictive modeling is often of limited use without accurate uncertainty quantification (UQ) to indicate when a model may be extrapolating or when more data needs to be collected. Bayesian Neural Networks (BNNs) produce predictive uncertainty by propagating uncertainty in neural network (NN) weights and offer the promise of obtaining not only an accurate predictive model but also accurate UQ. However, in practice, obtaining accurate UQ with BNNs is difficult due in part to the approximations used for practical model training and in part to the need to choose a suitable set of hyperparameters; these hyperparameters outnumber those needed for traditional NNs and often have opaque effects on the results. We aim to shed light on the effects of hyperparameter choices for BNNs by performing a global sensitivity analysis of BNN performance under varying hyperparameter settings. Our results indicate that many of the hyperparameters interact with each other to affect both predictive accuracy and UQ. For improved usage of BNNs in real-world applications, we suggest that global sensitivity analysis, or related methods such as Bayesian optimization, should be used to aid in dimensionality reduction and selection of hyperparameters to ensure accurate UQ in BNNs.", "categories": ["cs.LG"]}
+{"id": "2509.21711", "date": "2025-09-26", "title": "Multi-modal Bayesian Neural Network Surrogates with Conjugate Last-Layer Estimation", "abstract": "As data collection and simulation capabilities advance, multi-modal learning, the task of learning from multiple modalities and sources of data, is becoming an increasingly important area of research. Surrogate models that learn from data of multiple auxiliary modalities to support the modeling of a highly expensive quantity of interest have the potential to aid outer loop applications such as optimization, inverse problems, or sensitivity analyses when multi-modal data are available. We develop two multi-modal Bayesian neural network surrogate models and leverage conditionally conjugate distributions in the last layer to estimate model parameters using stochastic variational inference (SVI). We provide a method to perform this conjugate SVI estimation in the presence of partially missing observations. We demonstrate improved prediction accuracy and uncertainty quantification compared to uni-modal surrogate models for both scalar and time series data.", "categories": ["cs.LG"]}
+{"id": "2510.03046", "date": "2025-10-03", "title": "Bayesian E(3)-Equivariant Interatomic Potential with Iterative Restratification of Many-body Message Passing", "abstract": "Machine learning potentials (MLPs) have become essential for large-scale atomistic simulations, enabling ab initio-level accuracy with computational efficiency. However, current MLPs struggle with uncertainty quantification, limiting their reliability for active learning, calibration, and out-of-distribution (OOD) detection. We address these challenges by developing Bayesian E(3) equivariant MLPs with iterative restratification of many-body message passing. Our approach introduces the joint energy-force negative log-likelihood (NLL$_\\text{JEF}$) loss function, which explicitly models uncertainty in both energies and interatomic forces, yielding substantially improved accuracy compared to conventional NLL losses. We systematically benchmark multiple Bayesian approaches, including deep ensembles with mean-variance estimation, stochastic weight averaging Gaussian, improved variational online Newton, and Laplace approximation by evaluating their performance on uncertainty prediction, OOD detection, calibration, and active learning tasks. We further demonstrate that NLL$_\\text{JEF}$ facilitates efficient active learning by quantifying energy and force uncertainties. Using Bayesian active learning by disagreement (BALD), our framework outperforms random sampling and energy-uncertainty-based sampling. Our results demonstrate that Bayesian MLPs achieve competitive accuracy with state-of-the-art models while enabling uncertainty-guided active learning, OOD detection, and energy/forces calibration. This work establishes Bayesian equivariant neural networks as a powerful framework for developing uncertainty-aware MLPs for atomistic simulations at scale.", "categories": ["cs.LG"]}
+{"id": "2510.08938", "date": "2025-10-10", "title": "Bi-level Meta-Policy Control for Dynamic Uncertainty Calibration in Evidential Deep Learning", "abstract": "Traditional Evidence Deep Learning (EDL) methods rely on static hyperparameter for uncertainty calibration, limiting their adaptability in dynamic data distributions, which results in poor calibration and generalization in high-risk decision-making tasks. To address this limitation, we propose the Meta-Policy Controller (MPC), a dynamic meta-learning framework that adjusts the KL divergence coefficient and Dirichlet prior strengths for optimal uncertainty modeling. Specifically, MPC employs a bi-level optimization approach: in the inner loop, model parameters are updated through a dynamically configured loss function that adapts to the current training state; in the outer loop, a policy network optimizes the KL divergence coefficient and class-specific Dirichlet prior strengths based on multi-objective rewards balancing prediction accuracy and uncertainty quality. Unlike previous methods with fixed priors, our learnable Dirichlet prior enables flexible adaptation to class distributions and training dynamics. Extensive experimental results show that MPC significantly enhances the reliability and calibration of model predictions across various tasks, improving uncertainty calibration, prediction accuracy, and performance retention after confidence-based sample rejection.", "categories": ["cs.CV", "cs.LG"]}
+{"id": "2510.09534", "date": "2025-10-10", "title": "Conditional Flow Matching for Bayesian Posterior Inference", "abstract": "We propose a generative multivariate posterior sampler via flow matching. It offers a simple training objective, and does not require access to likelihood evaluation. The method learns a dynamic, block-triangular velocity field in the joint space of data and parameters, which results in a deterministic transport map from a source distribution to the desired posterior. The inverse map, named vector rank, is accessible by reversibly integrating the velocity over time. It is advantageous to leverage the dynamic design: proper constraints on the velocity yield a monotone map, which leads to a conditional Brenier map, enabling a fast and simultaneous generation of Bayesian credible sets whose contours correspond to level sets of Monge-Kantorovich data depth. Our approach is computationally lighter compared to GAN-based and diffusion-based counterparts, and is capable of capturing complex posterior structures. Finally, frequentist theoretical guarantee on the consistency of the recovered posterior distribution, and of the corresponding Bayesian credible sets, is provided.", "categories": ["cs.LG"]}
+{"id": "2510.11704", "date": "2025-10-13", "title": "Bayesian Topological Convolutional Neural Nets", "abstract": "Convolutional neural networks (CNNs) have been established as the main workhorse in image data processing; nonetheless, they require large amounts of data to train, often produce overconfident predictions, and frequently lack the ability to quantify the uncertainty of their predictions. To address these concerns, we propose a new Bayesian topological CNN that promotes a novel interplay between topology-aware learning and Bayesian sampling. Specifically, it utilizes information from important manifolds to accelerate training while reducing calibration error by placing prior distributions on network parameters and properly learning appropriate posteriors. One important contribution of our work is the inclusion of a consistency condition in the learning cost, which can effectively modify the prior distributions to improve the performance of our novel network architecture. We evaluate the model on benchmark image classification datasets and demonstrate its superiority over conventional CNNs, Bayesian neural networks (BNNs), and topological CNNs. In particular, we supply evidence that our method provides an advantage in situations where training data is limited or corrupted. Furthermore, we show that the new model allows for better uncertainty quantification than standard BNNs since it can more readily identify examples of out-of-distribution data on which it has not been trained. Our results highlight the potential of our novel hybrid approach for more efficient and robust image classification.", "categories": ["cs.CV"]}
+{"id": "2510.17794", "date": "2025-10-20", "title": "Functional Distribution Networks (FDN)", "abstract": "Modern probabilistic regressors often remain overconfident under distribution shift. Functional Distribution Networks (FDN) place input-conditioned distributions over network weights, producing predictive mixtures whose dispersion adapts to the input; we train them with a Monte Carlo beta-ELBO objective. We pair FDN with an evaluation protocol that separates interpolation from extrapolation and emphasizes simple OOD sanity checks. On controlled 1D tasks and small/medium UCI-style regression benchmarks, FDN remains competitive in accuracy with strong Bayesian, ensemble, dropout, and hypernetwork baselines, while providing strongly input-dependent, shift-aware uncertainty and competitive calibration under matched parameter and update budgets.", "categories": ["cs.LG"]}
+{"id": "2510.19425", "date": "2025-10-22", "title": "Neural Variational Dropout Processes", "abstract": "Learning to infer the conditional posterior model is a key step for robust meta-learning. This paper presents a new Bayesian meta-learning approach called Neural Variational Dropout Processes (NVDPs). NVDPs model the conditional posterior distribution based on a task-specific dropout; a low-rank product of Bernoulli experts meta-model is utilized for a memory-efficient mapping of dropout rates from a few observed contexts. It allows for a quick reconfiguration of a globally learned and shared neural network for new tasks in multi-task few-shot learning. In addition, NVDPs utilize a novel prior conditioned on the whole task data to optimize the conditional \\textit{dropout} posterior in the amortized variational inference. Surprisingly, this enables the robust approximation of task-specific dropout rates that can deal with a wide range of functional ambiguities and uncertainties. We compared the proposed method with other meta-learning approaches in the few-shot learning tasks such as 1D stochastic regression, image inpainting, and classification. The results show the excellent performance of NVDPs.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2510.19749", "date": "2025-10-22", "title": "BATIS: Bayesian Approaches for Targeted Improvement of Species Distribution Models", "abstract": "Species distribution models (SDMs), which aim to predict species occurrence based on environmental variables, are widely used to monitor and respond to biodiversity change. Recent deep learning advances for SDMs have been shown to perform well on complex and heterogeneous datasets, but their effectiveness remains limited by spatial biases in the data. In this paper, we revisit deep SDMs from a Bayesian perspective and introduce BATIS, a novel and practical framework wherein prior predictions are updated iteratively using limited observational data. Models must appropriately capture both aleatoric and epistemic uncertainty to effectively combine fine-grained local insights with broader ecological patterns. We benchmark an extensive set of uncertainty quantification approaches on a novel dataset including citizen science observations from the eBird platform. Our empirical study shows how Bayesian deep learning approaches can greatly improve the reliability of SDMs in data-scarce locations, which can contribute to ecological understanding and conservation efforts.", "categories": ["cs.LG"]}
+{"id": "2510.23684", "date": "2025-10-27", "title": "VIKING: Deep variational inference with stochastic projections", "abstract": "Variational mean field approximations tend to struggle with contemporary overparametrized deep neural networks. Where a Bayesian treatment is usually associated with high-quality predictions and uncertainties, the practical reality has been the opposite, with unstable training, poor predictive power, and subpar calibration. Building upon recent work on reparametrizations of neural networks, we propose a simple variational family that considers two independent linear subspaces of the parameter space. These represent functional changes inside and outside the support of training data. This allows us to build a fully-correlated approximate posterior reflecting the overparametrization that tunes easy-to-interpret hyperparameters. We develop scalable numerical routines that maximize the associated evidence lower bound (ELBO) and sample from the approximate posterior. Empirically, we observe state-of-the-art performance across tasks, models, and datasets compared to a wide array of baseline methods. Our results show that approximate Bayesian inference applied to deep neural networks is far from a lost cause when constructing inference mechanisms that reflect the geometry of reparametrizations.", "categories": ["cs.LG"]}
+{"id": "2510.23745", "date": "2025-10-27", "title": "Bayesian neural networks with interpretable priors from Mercer kernels", "abstract": "Quantifying the uncertainty in the output of a neural network is essential for deployment in scientific or engineering applications where decisions must be made under limited or noisy data. Bayesian neural networks (BNNs) provide a framework for this purpose by constructing a Bayesian posterior distribution over the network parameters. However, the prior, which is of key importance in any Bayesian setting, is rarely meaningful for BNNs. This is because the complexity of the input-to-output map of a BNN makes it difficult to understand how certain distributions enforce any interpretable constraint on the output space of the network. Gaussian processes (GPs), on the other hand, are often preferred in uncertainty quantification tasks due to their interpretability. The drawback is that GPs are limited to small datasets without advanced techniques, which often rely on the covariance kernel having a specific structure. To address these challenges, we introduce a new class of priors for BNNs, called Mercer priors, such that the resulting BNN has samples which approximate that of a specified GP. The method works by defining a prior directly over the network parameters from the Mercer representation of the covariance kernel, and does not rely on the network having a specific structure. In doing so, we can exploit the scalability of BNNs in a meaningful Bayesian way.", "categories": ["cs.LG"]}
+{"id": "2510.25001", "date": "2025-10-28", "title": "Bayesian Neural Networks vs. Mixture Density Networks: Theoretical and Empirical Insights for Uncertainty-Aware Nonlinear Modeling", "abstract": "This paper investigates two prominent probabilistic neural modeling paradigms: Bayesian Neural Networks (BNNs) and Mixture Density Networks (MDNs) for uncertainty-aware nonlinear regression. While BNNs incorporate epistemic uncertainty by placing prior distributions over network parameters, MDNs directly model the conditional output distribution, thereby capturing multimodal and heteroscedastic data-generating mechanisms. We present a unified theoretical and empirical framework comparing these approaches. On the theoretical side, we derive convergence rates and error bounds under H\\\"older smoothness conditions, showing that MDNs achieve faster Kullback-Leibler (KL) divergence convergence due to their likelihood-based nature, whereas BNNs exhibit additional approximation bias induced by variational inference. Empirically, we evaluate both architectures on synthetic nonlinear datasets and a radiographic benchmark (RSNA Pediatric Bone Age Challenge). Quantitative and qualitative results demonstrate that MDNs more effectively capture multimodal responses and adaptive uncertainty, whereas BNNs provide more interpretable epistemic uncertainty under limited data. Our findings clarify the complementary strengths of posterior-based and likelihood-based probabilistic learning, offering guidance for uncertainty-aware modeling in nonlinear systems.", "categories": ["cs.LG"]}
+{"id": "2511.01628", "date": "2025-11-03", "title": "Partial Trace-Class Bayesian Neural Networks", "abstract": "Bayesian neural networks (BNNs) allow rigorous uncertainty quantification in deep learning, but often come at a prohibitive computational cost. We propose three different innovative architectures of partial trace-class Bayesian neural networks (PaTraC BNNs) that enable uncertainty quantification comparable to standard BNNs but use significantly fewer Bayesian parameters. These PaTraC BNNs have computational and statistical advantages over standard Bayesian neural networks in terms of speed and memory requirements. Our proposed methodology therefore facilitates reliable, robust, and scalable uncertainty quantification in neural networks. The three architectures build on trace-class neural network priors which induce an ordering of the neural network parameters, and are thus a natural choice in our framework. In a numerical simulation study, we verify the claimed benefits, and further illustrate the performance of our proposed methodology on a real-world dataset.", "categories": ["cs.LG"]}
+{"id": "2511.11666", "date": "2025-11-11", "title": "Adaptive Stepsizing for Stochastic Gradient Langevin Dynamics in Bayesian Neural Networks", "abstract": "Bayesian neural networks (BNNs) require scalable sampling algorithms to approximate posterior distributions over parameters. Existing stochastic gradient Markov Chain Monte Carlo (SGMCMC) methods are highly sensitive to the choice of stepsize and adaptive variants such as pSGLD typically fail to sample the correct invariant measure without addition of a costly divergence correction term. In this work, we build on the recently proposed `SamAdams' framework for timestep adaptation (Leimkuhler, Lohmann, and Whalley 2025), introducing an adaptive scheme: SA-SGLD, which employs time rescaling to modulate the stepsize according to a monitored quantity (typically the local gradient norm). SA-SGLD can automatically shrink stepsizes in regions of high curvature and expand them in flatter regions, improving both stability and mixing without introducing bias. We show that our method can achieve more accurate posterior sampling than SGLD on high-curvature 2D toy examples and in image classification with BNNs using sharp priors.", "categories": ["cs.LG"]}
+{"id": "2511.08968", "date": "2025-11-12", "title": "Bayesian Mixture of Experts For Large Language Models", "abstract": "We present Bayesian Mixture of Experts (Bayesian-MoE), a post-hoc uncertainty estimation framework for fine-tuned large language models (LLMs) based on Mixture-of-Experts architectures. Our method applies a structured Laplace approximation to the second linear layer of each expert, enabling calibrated uncertainty estimation without modifying the original training procedure or introducing new parameters. Unlike prior approaches, which apply Bayesian inference to added adapter modules, Bayesian-MoE directly targets the expert pathways already present in MoE models, leveraging their modular design for tractable block-wise posterior estimation. We use Kronecker-factored low-rank approximations to model curvature and derive scalable estimates of predictive uncertainty and marginal likelihood. Experiments on common-sense reasoning benchmarks with Qwen1.5-MoE and DeepSeek-MoE demonstrate that Bayesian-MoE improves both expected calibration error (ECE) and negative log-likelihood (NLL) over baselines, confirming its effectiveness for reliable downstream decision-making.", "categories": ["cs.CL", "cs.LG"]}
+{"id": "2511.12836", "date": "2025-11-16", "title": "DIGing--SGLD: Decentralized and Scalable Langevin Sampling over Time--Varying Networks", "abstract": "Sampling from a target distribution induced by training data is central to Bayesian learning, with Stochastic Gradient Langevin Dynamics (SGLD) serving as a key tool for scalable posterior sampling and decentralized variants enabling learning when data are distributed across a network of agents. This paper introduces DIGing-SGLD, a decentralized SGLD algorithm designed for scalable Bayesian learning in multi-agent systems operating over time-varying networks. Existing decentralized SGLD methods are restricted to static network topologies, and many exhibit steady-state sampling bias caused by network effects, even when full batches are used. DIGing-SGLD overcomes these limitations by integrating Langevin-based sampling with the gradient-tracking mechanism of the DIGing algorithm, originally developed for decentralized optimization over time-varying networks, thereby enabling efficient and bias-free sampling without a central coordinator. To our knowledge, we provide the first finite-time non-asymptotic Wasserstein convergence guarantees for decentralized SGLD-based sampling over time-varying networks, with explicit constants. Under standard strong convexity and smoothness assumptions, DIGing-SGLD achieves geometric convergence to an $O(\\sqrt{\\eta})$ neighborhood of the target distribution, where $\\eta$ is the stepsize, with dependence on the target accuracy matching the best-known rates for centralized and static-network SGLD algorithms using constant stepsize. Numerical experiments on Bayesian linear and logistic regression validate the theoretical results and demonstrate the strong empirical performance of DIGing-SGLD under dynamically evolving network conditions.", "categories": ["cs.LG"]}
+{"id": "2511.17339", "date": "2025-11-21", "title": "ReBaPL: Repulsive Bayesian Prompt Learning", "abstract": "Prompt learning has emerged as an effective technique for fine-tuning large-scale foundation models for downstream tasks. However, conventional prompt learning methods are prone to overfitting and can struggle with out-of-distribution generalization. To address these limitations, Bayesian prompt learning has been proposed, which frames prompt optimization as a Bayesian inference problem to enhance robustness. This paper introduces Repulsive Bayesian Prompt Learning (ReBaPL), a novel method for Bayesian prompt learning, designed to efficiently explore the complex and often multimodal posterior landscape of prompts. Our method integrates a cyclical step-size schedule with a stochastic gradient Hamiltonian Monte Carlo (SGHMC) algorithm, enabling alternating phases of exploration to discover new modes, and exploitation to refine existing modes. Furthermore, we introduce a repulsive force derived from a potential function over probability metrics (including Maximum Mean Discrepancy and Wasserstein distance) computed on the distributions of representations produced by different prompts. This representation-space repulsion diversifies exploration and prevents premature collapse to a single mode. Our approach allows for a more comprehensive characterization of the prompt posterior distribution, leading to improved generalization. In contrast to prior Bayesian prompt learning methods, our method provides a modular plug-and-play Bayesian extension of any existing prompt learning method based on maximum likelihood estimation. We demonstrate the efficacy of ReBaPL on several benchmark datasets, showing superior performance over state-of-the-art prompt learning methods.", "categories": ["cs.LG"]}
+{"id": "2511.23440", "date": "2025-11-28", "title": "Accelerated Execution of Bayesian Neural Networks using a Single Probabilistic Forward Pass and Code Generation", "abstract": "Machine learning models perform well across domains such as diagnostics, weather forecasting, NLP, and autonomous driving, but their limited uncertainty handling restricts use in safety-critical settings. Traditional neural networks often fail to detect out-of-domain (OOD) data and may output confident yet incorrect predictions. Bayesian neural networks (BNNs) address this by providing probabilistic estimates, but incur high computational cost because predictions require sampling weight distributions and multiple forward passes. The Probabilistic Forward Pass (PFP) offers a highly efficient approximation to Stochastic Variational Inference (SVI) by assuming Gaussian-distributed weights and activations, enabling fully analytic uncertainty propagation and replacing sampling with a single deterministic forward pass. We present an end-to-end pipeline for training, compiling, optimizing, and deploying PFP-based BNNs on embedded ARM CPUs. Using the TVM deep learning compiler, we implement a dedicated library of Gaussian-propagating operators for multilayer perceptrons and convolutional neural networks, combined with manual and automated tuning strategies. Ablation studies show that PFP consistently outperforms SVI in computational efficiency, achieving speedups of up to 4200x for small mini-batches. PFP-BNNs match SVI-BNNs on Dirty-MNIST in accuracy, uncertainty estimation, and OOD detection while greatly reducing compute cost. These results highlight the potential of combining Bayesian approximations with code generation to enable efficient BNN deployment on resource-constrained systems.", "categories": ["cs.LG"]}
+{"id": "2512.01500", "date": "2025-12-01", "title": "Walking on the Fiber: A Simple Geometric Approximation for Bayesian Neural Networks", "abstract": "Bayesian Neural Networks provide a principled framework for uncertainty quantification by modeling the posterior distribution of network parameters. However, exact posterior inference is computationally intractable, and widely used approximations like the Laplace method struggle with scalability and posterior accuracy in modern deep networks. In this work, we revisit sampling techniques for posterior exploration, proposing a simple variation tailored to efficiently sample from the posterior in over-parameterized networks by leveraging the low-dimensional structure of loss minima. Building on this, we introduce a model that learns a deformation of the parameter space, enabling rapid posterior sampling without requiring iterative methods. Empirical results demonstrate that our approach achieves competitive posterior approximations with improved scalability compared to recent refinement techniques. These contributions provide a practical alternative for Bayesian inference in deep learning.", "categories": ["cs.LG"]}
+{"id": "2512.10602", "date": "2025-12-11", "title": "Uncertainty-Preserving QBNNs: Multi-Level Quantization of SVI-Based Bayesian Neural Networks for Image Classification", "abstract": "Bayesian Neural Networks (BNNs) provide principled uncertainty quantification but suffer from substantial computational and memory overhead compared to deterministic networks. While quantization techniques have successfully reduced resource requirements in standard deep learning models, their application to probabilistic models remains largely unexplored. We introduce a systematic multi-level quantization framework for Stochastic Variational Inference based BNNs that distinguishes between three quantization strategies: Variational Parameter Quantization (VPQ), Sampled Parameter Quantization (SPQ), and Joint Quantization (JQ). Our logarithmic quantization for variance parameters, and specialized activation functions to preserve the distributional structure are essential for calibrated uncertainty estimation. Through comprehensive experiments on Dirty-MNIST, we demonstrate that BNNs can be quantized down to 4-bit precision while maintaining both classification accuracy and uncertainty disentanglement. At 4 bits, Joint Quantization achieves up to 8x memory reduction compared to floating-point implementations with minimal degradation in epistemic and aleatoric uncertainty estimation. These results enable deployment of BNNs on resource-constrained edge devices and provide design guidelines for future analog \"Bayesian Machines\" operating at inherently low precision.", "categories": ["cs.LG"]}
+{"id": "2512.13111", "date": "2025-12-15", "title": "From Overfitting to Reliability: Introducing the Hierarchical Approximate Bayesian Neural Network", "abstract": "In recent years, neural networks have revolutionized various domains, yet challenges such as hyperparameter tuning and overfitting remain significant hurdles. Bayesian neural networks offer a framework to address these challenges by incorporating uncertainty directly into the model, yielding more reliable predictions, particularly for out-of-distribution data. This paper presents Hierarchical Approximate Bayesian Neural Network, a novel approach that uses a Gaussian-inverse-Wishart distribution as a hyperprior of the network's weights to increase both the robustness and performance of the model. We provide analytical representations for the predictive distribution and weight posterior, which amount to the calculation of the parameters of Student's t-distributions in closed form with linear complexity with respect to the number of weights. Our method demonstrates robust performance, effectively addressing issues of overfitting and providing reliable uncertainty estimates, particularly for out-of-distribution tasks. Experimental results indicate that HABNN not only matches but often outperforms state-of-the-art models, suggesting a promising direction for future applications in safety-critical environments.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2512.23728", "date": "2025-12-19", "title": "Spike-Timing-Dependent Plasticity for Bernoulli Message Passing", "abstract": "Bayesian inference provides a principled framework for understanding brain function, while neural activity in the brain is inherently spike-based. This paper bridges these two perspectives by designing spiking neural networks that simulate Bayesian inference through message passing for Bernoulli messages. To train the networks, we employ spike-timing-dependent plasticity, a biologically plausible mechanism for synaptic plasticity which is based on the Hebbian rule. Our results demonstrate that the network's performance closely matches the true numerical solution. We further demonstrate the versatility of our approach by implementing a factor graph example from coding theory, illustrating signal transmission over an unreliable channel.", "categories": ["cs.LG"]}
+{"id": "2512.20974", "date": "2025-12-24", "title": "Generalised Linear Models in Deep Bayesian RL with Learnable Basis Functions", "abstract": "Bayesian Reinforcement Learning (BRL), a subclass of Meta-Reinforcement Learning (Meta-RL), provides a principled framework for generalisation by explicitly incorporating Bayesian task parameters into transition and reward models. However, classical BRL methods assume known forms of transition and reward models. While recent deep BRL methods incorporate model learning to address this, applying neural networks directly to joint data and task parameters necessitates variational inference. This often yields indistinct task representations, compromising the resulting BRL policies. To overcome these limitations, we introduce Generalised Linear Models in Deep Bayesian RL with Learnable Basis Functions (GLiBRL). Our approach features fully tractable Bayesian inference over task parameters and model noise, alongside exact marginal likelihood evaluation for learning transition and reward models. The permutation-invariant nature of exact Bayesian inference in GLiBRL enables seamless integration with both on-policy and off-policy RL algorithms. We further show that GLiBRL admits a closed-form relationship between the $\\mathcal{L}_2$ distance of its task representations and empirical kernel-based correspondence between task samples, which is to our knowledge the first such structural result for online deep BRL. GLiBRL is compared against representative and recent Meta-RL methods, and improves state-of-the-art performance on both MuJoCo and MetaWorld benchmarks by up to 1.8$\\times$.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2512.24381", "date": "2025-12-30", "title": "Tubular Riemannian Laplace Approximations for Bayesian Neural Networks", "abstract": "Laplace approximations are among the simplest and most practical methods for approximate Bayesian inference in neural networks, yet their Euclidean formulation struggles with the highly anisotropic, curved loss surfaces and large symmetry groups that characterize modern deep models. Recent work has proposed Riemannian and geometric Gaussian approximations to adapt to this structure. Building on these ideas, we introduce the Tubular Riemannian Laplace (TRL) approximation. TRL explicitly models the posterior as a probabilistic tube that follows a low-loss valley induced by functional symmetries, using a Fisher/Gauss-Newton metric to separate prior-dominated tangential uncertainty from data-dominated transverse uncertainty. We interpret TRL as a scalable reparametrised Gaussian approximation that utilizes implicit curvature estimates to operate in high-dimensional parameter spaces. Our empirical evaluation on ResNet-18 (CIFAR-10 and CIFAR-100) demonstrates that TRL achieves excellent calibration, matching or exceeding the reliability of Deep Ensembles (in terms of ECE) while requiring only a fraction (1/5) of the training cost. TRL effectively bridges the gap between single-model efficiency and ensemble-grade reliability.", "categories": ["cs.AI", "cs.LG"]}

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+{"id": "2307.16037", "date": "2023-07-29", "title": "Developing novel ligands with enhanced binding affinity for the sphingosine 1-phosphate receptor 1 using machine learning", "abstract": "Multiple sclerosis (MS) is a debilitating neurological disease affecting nearly one million people in the United States. Sphingosine-1-phosphate receptor 1, or S1PR1, is a protein target for MS. Siponimod, a ligand of S1PR1, was approved by the FDA in 2019 for MS treatment, but there is a demonstrated need for better therapies. To this end, we finetuned an autoencoder machine learning model that converts chemical formulas into mathematical vectors and generated over 500 molecular variants based on siponimod, out of which 25 compounds had higher predicted binding affinity to S1PR1. The model was able to generate these ligands in just under one hour. Filtering these compounds led to the discovery of six promising candidates with good drug-like properties and ease of synthesis. Furthermore, by analyzing the binding interactions for these ligands, we uncovered several chemical properties that contribute to high binding affinity to S1PR1. This study demonstrates that machine learning can accelerate the drug discovery process and reveal new insights into protein-drug interactions.", "categories": ["cs.LG"]}
+{"id": "2309.16685", "date": "2023-08-02", "title": "Target-aware Variational Auto-encoders for Ligand Generation with Multimodal Protein Representation Learning", "abstract": "Without knowledge of specific pockets, generating ligands based on the global structure of a protein target plays a crucial role in drug discovery as it helps reduce the search space for potential drug-like candidates in the pipeline. However, contemporary methods require optimizing tailored networks for each protein, which is arduous and costly. To address this issue, we introduce TargetVAE, a target-aware variational auto-encoder that generates ligands with high binding affinities to arbitrary protein targets, guided by a novel multimodal deep neural network built based on graph Transformers as the prior for the generative model. This is the first effort to unify different representations of proteins (e.g., sequence of amino-acids, 3D structure) into a single model that we name as Protein Multimodal Network (PMN). Our multimodal architecture learns from the entire protein structures and is able to capture their sequential, topological and geometrical information. We showcase the superiority of our approach by conducting extensive experiments and evaluations, including the assessment of generative model quality, ligand generation for unseen targets, docking score computation, and binding affinity prediction. Empirical results demonstrate the promising performance of our proposed approach. Our software package is publicly available at https://github.com/HySonLab/Ligand_Generation", "categories": ["cs.LG"]}
+{"id": "2308.11890", "date": "2023-08-23", "title": "Shape-conditioned 3D Molecule Generation via Equivariant Diffusion Models", "abstract": "Ligand-based drug design aims to identify novel drug candidates of similar shapes with known active molecules. In this paper, we formulated an in silico shape-conditioned molecule generation problem to generate 3D molecule structures conditioned on the shape of a given molecule. To address this problem, we developed a translation- and rotation-equivariant shape-guided generative model ShapeMol. ShapeMol consists of an equivariant shape encoder that maps molecular surface shapes into latent embeddings, and an equivariant diffusion model that generates 3D molecules based on these embeddings. Experimental results show that ShapeMol can generate novel, diverse, drug-like molecules that retain 3D molecular shapes similar to the given shape condition. These results demonstrate the potential of ShapeMol in designing drug candidates of desired 3D shapes binding to protein target pockets.", "categories": ["cs.LG"]}
+{"id": "2308.11978", "date": "2023-08-23", "title": "Will More Expressive Graph Neural Networks do Better on Generative Tasks?", "abstract": "Graph generation poses a significant challenge as it involves predicting a complete graph with multiple nodes and edges based on simply a given label. This task also carries fundamental importance to numerous real-world applications, including de-novo drug and molecular design. In recent years, several successful methods have emerged in the field of graph generation. However, these approaches suffer from two significant shortcomings: (1) the underlying Graph Neural Network (GNN) architectures used in these methods are often underexplored; and (2) these methods are often evaluated on only a limited number of metrics. To fill this gap, we investigate the expressiveness of GNNs under the context of the molecular graph generation task, by replacing the underlying GNNs of graph generative models with more expressive GNNs. Specifically, we analyse the performance of six GNNs in two different generative frameworks -- autoregressive generation models, such as GCPN and GraphAF, and one-shot generation models, such as GraphEBM -- on six different molecular generative objectives on the ZINC-250k dataset. Through our extensive experiments, we demonstrate that advanced GNNs can indeed improve the performance of GCPN, GraphAF, and GraphEBM on molecular generation tasks, but GNN expressiveness is not a necessary condition for a good GNN-based generative model. Moreover, we show that GCPN and GraphAF with advanced GNNs can achieve state-of-the-art results across 17 other non-GNN-based graph generative approaches, such as variational autoencoders and Bayesian optimisation models, on the proposed molecular generative objectives (DRD2, Median1, Median2), which are important metrics for de-novo molecular design.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2309.05853", "date": "2023-09-11", "title": "ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein-Specific Molecular Generation", "abstract": "The incredible capabilities of generative artificial intelligence models have inevitably led to their application in the domain of drug discovery. Within this domain, the vastness of chemical space motivates the development of more efficient methods for identifying regions with molecules that exhibit desired characteristics. In this work, we present a computationally efficient active learning methodology that requires evaluation of only a subset of the generated data in the constructed sample space to successfully align a generative model with respect to a specified objective. We demonstrate the applicability of this methodology to targeted molecular generation by fine-tuning a GPT-based molecular generator toward a protein with FDA-approved small-molecule inhibitors, c-Abl kinase. Remarkably, the model learns to generate molecules similar to the inhibitors without prior knowledge of their existence, and even reproduces two of them exactly. We also show that the methodology is effective for a protein without any commercially available small-molecule inhibitors, the HNH domain of the CRISPR-associated protein 9 (Cas9) enzyme. We believe that the inherent generality of this method ensures that it will remain applicable as the exciting field of in silico molecular generation evolves. To facilitate implementation and reproducibility, we have made all of our software available through the open-source ChemSpaceAL Python package.", "categories": ["cs.LG"]}
+{"id": "2309.09985", "date": "2023-09-12", "title": "Molecular Conformation Generation via Shifting Scores", "abstract": "Molecular conformation generation, a critical aspect of computational chemistry, involves producing the three-dimensional conformer geometry for a given molecule. Generating molecular conformation via diffusion requires learning to reverse a noising process. Diffusion on inter-atomic distances instead of conformation preserves SE(3)-equivalence and shows superior performance compared to alternative techniques, whereas related generative modelings are predominantly based upon heuristical assumptions. In response to this, we propose a novel molecular conformation generation approach driven by the observation that the disintegration of a molecule can be viewed as casting increasing force fields to its composing atoms, such that the distribution of the change of inter-atomic distance shifts from Gaussian to Maxwell-Boltzmann distribution. The corresponding generative modeling ensures a feasible inter-atomic distance geometry and exhibits time reversibility. Experimental results on molecular datasets demonstrate the advantages of the proposed shifting distribution compared to the state-of-the-art.", "categories": ["cs.AI"]}
+{"id": "2309.13129", "date": "2023-09-22", "title": "AntiBARTy Diffusion for Property Guided Antibody Design", "abstract": "Over the past decade, antibodies have steadily grown in therapeutic importance thanks to their high specificity and low risk of adverse effects compared to other drug modalities. While traditional antibody discovery is primarily wet lab driven, the rapid improvement of ML-based generative modeling has made in-silico approaches an increasingly viable route for discovery and engineering. To this end, we train an antibody-specific language model, AntiBARTy, based on BART (Bidirectional and Auto-Regressive Transformer) and use its latent space to train a property-conditional diffusion model for guided IgG de novo design. As a test case, we show that we can effectively generate novel antibodies with improved in-silico solubility while maintaining antibody validity and controlling sequence diversity.", "categories": ["cs.LG"]}
+{"id": "2309.13957", "date": "2023-09-25", "title": "Beam Enumeration: Probabilistic Explainability For Sample Efficient Self-conditioned Molecular Design", "abstract": "Generative molecular design has moved from proof-of-concept to real-world applicability, as marked by the surge in very recent papers reporting experimental validation. Key challenges in explainability and sample efficiency present opportunities to enhance generative design to directly optimize expensive high-fidelity oracles and provide actionable insights to domain experts. Here, we propose Beam Enumeration to exhaustively enumerate the most probable sub-sequences from language-based molecular generative models and show that molecular substructures can be extracted. When coupled with reinforcement learning, extracted substructures become meaningful, providing a source of explainability and improving sample efficiency through self-conditioned generation. Beam Enumeration is generally applicable to any language-based molecular generative model and notably further improves the performance of the recently reported Augmented Memory algorithm, which achieved the new state-of-the-art on the Practical Molecular Optimization benchmark for sample efficiency. The combined algorithm generates more high reward molecules and faster, given a fixed oracle budget. Beam Enumeration shows that improvements to explainability and sample efficiency for molecular design can be made synergistic.", "categories": ["cs.LG"]}
+{"id": "2309.16235", "date": "2023-09-28", "title": "Language models in molecular discovery", "abstract": "The success of language models, especially transformer-based architectures, has trickled into other domains giving rise to \"scientific language models\" that operate on small molecules, proteins or polymers. In chemistry, language models contribute to accelerating the molecule discovery cycle as evidenced by promising recent findings in early-stage drug discovery. Here, we review the role of language models in molecular discovery, underlining their strength in de novo drug design, property prediction and reaction chemistry. We highlight valuable open-source software assets thus lowering the entry barrier to the field of scientific language modeling. Last, we sketch a vision for future molecular design that combines a chatbot interface with access to computational chemistry tools. Our contribution serves as a valuable resource for researchers, chemists, and AI enthusiasts interested in understanding how language models can and will be used to accelerate chemical discovery.", "categories": ["cs.AI", "cs.CL", "cs.LG"]}
+{"id": "2309.17296", "date": "2023-09-29", "title": "Navigating the Design Space of Equivariant Diffusion-Based Generative Models for De Novo 3D Molecule Generation", "abstract": "Deep generative diffusion models are a promising avenue for 3D de novo molecular design in materials science and drug discovery. However, their utility is still limited by suboptimal performance on large molecular structures and limited training data. To address this gap, we explore the design space of E(3)-equivariant diffusion models, focusing on previously unexplored areas. Our extensive comparative analysis evaluates the interplay between continuous and discrete state spaces. From this investigation, we present the EQGAT-diff model, which consistently outperforms established models for the QM9 and GEOM-Drugs datasets. Significantly, EQGAT-diff takes continuous atom positions, while chemical elements and bond types are categorical and uses time-dependent loss weighting, substantially increasing training convergence, the quality of generated samples, and inference time. We also showcase that including chemically motivated additional features like hybridization states in the diffusion process enhances the validity of generated molecules. To further strengthen the applicability of diffusion models to limited training data, we investigate the transferability of EQGAT-diff trained on the large PubChem3D dataset with implicit hydrogen atoms to target different data distributions. Fine-tuning EQGAT-diff for just a few iterations shows an efficient distribution shift, further improving performance throughout data sets. Finally, we test our model on the Crossdocked data set for structure-based de novo ligand generation, underlining the importance of our findings showing state-of-the-art performance on Vina docking scores.", "categories": ["cs.LG"]}
+{"id": "2310.00841", "date": "2023-10-02", "title": "Drug Discovery with Dynamic Goal-aware Fragments", "abstract": "Fragment-based drug discovery is an effective strategy for discovering drug candidates in the vast chemical space, and has been widely employed in molecular generative models. However, many existing fragment extraction methods in such models do not take the target chemical properties into account or rely on heuristic rules. Additionally, the existing fragment-based generative models cannot update the fragment vocabulary with goal-aware fragments newly discovered during the generation. To this end, we propose a molecular generative framework for drug discovery, named Goal-aware fragment Extraction, Assembly, and Modification (GEAM). GEAM consists of three modules, each responsible for goal-aware fragment extraction, fragment assembly, and fragment modification. The fragment extraction module identifies important fragments contributing to the desired target properties with the information bottleneck principle, thereby constructing an effective goal-aware fragment vocabulary. Moreover, GEAM can explore beyond the initial vocabulary with the fragment modification module, and the exploration is further enhanced through the dynamic goal-aware vocabulary update. We experimentally demonstrate that GEAM effectively discovers drug candidates through the generative cycle of the three modules in various drug discovery tasks. Our code is available at https://github.com/SeulLee05/GEAM.", "categories": ["cs.LG"]}
+{"id": "2310.02066", "date": "2023-10-03", "title": "De Novo Drug Design with Joint Transformers", "abstract": "De novo drug design requires simultaneously generating novel molecules outside of training data and predicting their target properties, making it a hard task for generative models. To address this, we propose Joint Transformer that combines a Transformer decoder, Transformer encoder, and a predictor in a joint generative model with shared weights. We formulate a probabilistic black-box optimization algorithm that employs Joint Transformer to generate novel molecules with improved target properties and outperforms other SMILES-based optimization methods in de novo drug design.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2310.03223", "date": "2023-10-05", "title": "TacoGFN: Target-conditioned GFlowNet for Structure-based Drug Design", "abstract": "Searching the vast chemical space for drug-like molecules that bind with a protein pocket is a challenging task in drug discovery. Recently, structure-based generative models have been introduced which promise to be more efficient by learning to generate molecules for any given protein structure. However, since they learn the distribution of a limited protein-ligand complex dataset, structure-based methods do not yet outperform optimization-based methods that generate binding molecules for just one pocket. To overcome limitations on data while leveraging learning across protein targets, we choose to model the reward distribution conditioned on pocket structure, instead of the training data distribution. We design TacoGFN, a novel GFlowNet-based approach for structure-based drug design, which can generate molecules conditioned on any protein pocket structure with probabilities proportional to its affinity and property rewards. In the generative setting for CrossDocked2020 benchmark, TacoGFN attains a state-of-the-art success rate of $56.0\\%$ and $-8.44$ kcal/mol in median Vina Dock score while improving the generation time by multiple orders of magnitude. Fine-tuning TacoGFN further improves the median Vina Dock score to $-10.93$ kcal/mol and the success rate to $88.8\\%$, outperforming all optimization-based methods.", "categories": ["cs.LG"]}
+{"id": "2310.04463", "date": "2023-10-05", "title": "Diffusing on Two Levels and Optimizing for Multiple Properties: A Novel Approach to Generating Molecules with Desirable Properties", "abstract": "In the past decade, Artificial Intelligence driven drug design and discovery has been a hot research topic, where an important branch is molecule generation by generative models, from GAN-based models and VAE-based models to the latest diffusion-based models. However, most existing models pursue only the basic properties like validity and uniqueness of the generated molecules, a few go further to explicitly optimize one single important molecular property (e.g. QED or PlogP), which makes most generated molecules little usefulness in practice. In this paper, we present a novel approach to generating molecules with desirable properties, which expands the diffusion model framework with multiple innovative designs. The novelty is two-fold. On the one hand, considering that the structures of molecules are complex and diverse, and molecular properties are usually determined by some substructures (e.g. pharmacophores), we propose to perform diffusion on two structural levels: molecules and molecular fragments respectively, with which a mixed Gaussian distribution is obtained for the reverse diffusion process. To get desirable molecular fragments, we develop a novel electronic effect based fragmentation method. On the other hand, we introduce two ways to explicitly optimize multiple molecular properties under the diffusion model framework. First, as potential drug molecules must be chemically valid, we optimize molecular validity by an energy-guidance function. Second, since potential drug molecules should be desirable in various properties, we employ a multi-objective mechanism to optimize multiple molecular properties simultaneously. Extensive experiments with two benchmark datasets QM9 and ZINC250k show that the molecules generated by our proposed method have better validity, uniqueness, novelty, Fr\\'echet ChemNet Distance (FCD), QED, and PlogP than those generated by current SOTA models.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2310.04915", "date": "2023-10-07", "title": "On Accelerating Diffusion-based Molecular Conformation Generation in SE(3)-invariant Space", "abstract": "Diffusion-based generative models in SE(3)-invariant space have demonstrated promising performance in molecular conformation generation, but typically require solving stochastic differential equations (SDEs) with thousands of update steps. Till now, it remains unclear how to effectively accelerate this procedure explicitly in SE(3)-invariant space, which greatly hinders its wide application in the real world. In this paper, we systematically study the diffusion mechanism in SE(3)-invariant space via the lens of approximate errors induced by existing methods. Thereby, we develop more precise approximate in SE(3) in the context of projected differential equations. Theoretical analysis is further provided as well as empirical proof relating hyper-parameters with such errors. Altogether, we propose a novel acceleration scheme for generating molecular conformations in SE(3)-invariant space. Experimentally, our scheme can generate high-quality conformations with 50x--100x speedup compared to existing methods.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2310.05365", "date": "2023-10-09", "title": "Molecular De Novo Design through Transformer-based Reinforcement Learning", "abstract": "In this work, we introduce a method to fine-tune a Transformer-based generative model for molecular de novo design. Leveraging the superior sequence learning capacity of Transformers over Recurrent Neural Networks (RNNs), our model can generate molecular structures with desired properties effectively. In contrast to the traditional RNN-based models, our proposed method exhibits superior performance in generating compounds predicted to be active against various biological targets, capturing long-term dependencies in the molecular structure sequence. The model's efficacy is demonstrated across numerous tasks, including generating analogues to a query structure and producing compounds with particular attributes, outperforming the baseline RNN-based methods. Our approach can be used for scaffold hopping, library expansion starting from a single molecule, and generating compounds with high predicted activity against biological targets.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2310.05764", "date": "2023-10-09", "title": "Harmonic Self-Conditioned Flow Matching for Multi-Ligand Docking and Binding Site Design", "abstract": "A significant amount of protein function requires binding small molecules, including enzymatic catalysis. As such, designing binding pockets for small molecules has several impactful applications ranging from drug synthesis to energy storage. Towards this goal, we first develop HarmonicFlow, an improved generative process over 3D protein-ligand binding structures based on our self-conditioned flow matching objective. FlowSite extends this flow model to jointly generate a protein pocket's discrete residue types and the molecule's binding 3D structure. We show that HarmonicFlow improves upon state-of-the-art generative processes for docking in simplicity, generality, and average sample quality in pocket-level docking. Enabled by this structure modeling, FlowSite designs binding sites substantially better than baseline approaches.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2310.08685", "date": "2023-10-12", "title": "Kernel-Elastic Autoencoder for Molecular Design", "abstract": "We introduce the Kernel-Elastic Autoencoder (KAE), a self-supervised generative model based on the transformer architecture with enhanced performance for molecular design. KAE is formulated based on two novel loss functions: modified maximum mean discrepancy and weighted reconstruction. KAE addresses the long-standing challenge of achieving valid generation and accurate reconstruction at the same time. KAE achieves remarkable diversity in molecule generation while maintaining near-perfect reconstructions on the independent testing dataset, surpassing previous molecule-generating models. KAE enables conditional generation and allows for decoding based on beam search resulting in state-of-the-art performance in constrained optimizations. Furthermore, KAE can generate molecules conditional to favorable binding affinities in docking applications as confirmed by AutoDock Vina and Glide scores, outperforming all existing candidates from the training dataset. Beyond molecular design, we anticipate KAE could be applied to solve problems by generation in a wide range of applications.", "categories": ["cs.LG"]}
+{"id": "2310.09267", "date": "2023-10-13", "title": "Genetic algorithms are strong baselines for molecule generation", "abstract": "Generating molecules, both in a directed and undirected fashion, is a huge part of the drug discovery pipeline. Genetic algorithms (GAs) generate molecules by randomly modifying known molecules. In this paper we show that GAs are very strong algorithms for such tasks, outperforming many complicated machine learning methods: a result which many researchers may find surprising. We therefore propose insisting during peer review that new algorithms must have some clear advantage over GAs, which we call the GA criterion. Ultimately our work suggests that a lot of research in molecule generation should be re-assessed.", "categories": ["cs.LG"]}
+{"id": "2310.10732", "date": "2023-10-16", "title": "MOFDiff: Coarse-grained Diffusion for Metal-Organic Framework Design", "abstract": "Metal-organic frameworks (MOFs) are of immense interest in applications such as gas storage and carbon capture due to their exceptional porosity and tunable chemistry. Their modular nature has enabled the use of template-based methods to generate hypothetical MOFs by combining molecular building blocks in accordance with known network topologies. However, the ability of these methods to identify top-performing MOFs is often hindered by the limited diversity of the resulting chemical space. In this work, we propose MOFDiff: a coarse-grained (CG) diffusion model that generates CG MOF structures through a denoising diffusion process over the coordinates and identities of the building blocks. The all-atom MOF structure is then determined through a novel assembly algorithm. Equivariant graph neural networks are used for the diffusion model to respect the permutational and roto-translational symmetries. We comprehensively evaluate our model's capability to generate valid and novel MOF structures and its effectiveness in designing outstanding MOF materials for carbon capture applications with molecular simulations.", "categories": ["cs.LG"]}
+{"id": "2310.10773", "date": "2023-10-16", "title": "Gotta be SAFE: A New Framework for Molecular Design", "abstract": "Traditional molecular string representations, such as SMILES, often pose challenges for AI-driven molecular design due to their non-sequential depiction of molecular substructures. To address this issue, we introduce Sequential Attachment-based Fragment Embedding (SAFE), a novel line notation for chemical structures. SAFE reimagines SMILES strings as an unordered sequence of interconnected fragment blocks while maintaining compatibility with existing SMILES parsers. It streamlines complex generative tasks, including scaffold decoration, fragment linking, polymer generation, and scaffold hopping, while facilitating autoregressive generation for fragment-constrained design, thereby eliminating the need for intricate decoding or graph-based models. We demonstrate the effectiveness of SAFE by training an 87-million-parameter GPT2-like model on a dataset containing 1.1 billion SAFE representations. Through targeted experimentation, we show that our SAFE-GPT model exhibits versatile and robust optimization performance. SAFE opens up new avenues for the rapid exploration of chemical space under various constraints, promising breakthroughs in AI-driven molecular design.", "categories": ["cs.LG"]}
+{"id": "2311.06297", "date": "2023-11-06", "title": "STRIDE: Structure-guided Generation for Inverse Design of Molecules", "abstract": "Machine learning and especially deep learning has had an increasing impact on molecule and materials design. In particular, given the growing access to an abundance of high-quality small molecule data for generative modeling for drug design, results for drug discovery have been promising. However, for many important classes of materials such as catalysts, antioxidants, and metal-organic frameworks, such large datasets are not available. Such families of molecules with limited samples and structural similarities are especially prevalent for industrial applications. As is well-known, retraining and even fine-tuning are challenging on such small datasets. Novel, practically applicable molecules are most often derivatives of well-known molecules, suggesting approaches to addressing data scarcity. To address this problem, we introduce $\\textbf{STRIDE}$, a generative molecule workflow that generates novel molecules with an unconditional generative model guided by known molecules without any retraining. We generate molecules outside of the training data from a highly specialized set of antioxidant molecules. Our generated molecules have on average 21.7% lower synthetic accessibility scores and also reduce ionization potential by 5.9% of generated molecules via guiding.", "categories": ["cs.LG"]}
+{"id": "2311.13466", "date": "2023-11-22", "title": "Accelerating Inference in Molecular Diffusion Models with Latent Representations of Protein Structure", "abstract": "Diffusion generative models have emerged as a powerful framework for addressing problems in structural biology and structure-based drug design. These models operate directly on 3D molecular structures. Due to the unfavorable scaling of graph neural networks (GNNs) with graph size as well as the relatively slow inference speeds inherent to diffusion models, many existing molecular diffusion models rely on coarse-grained representations of protein structure to make training and inference feasible. However, such coarse-grained representations discard essential information for modeling molecular interactions and impair the quality of generated structures. In this work, we present a novel GNN-based architecture for learning latent representations of molecular structure. When trained end-to-end with a diffusion model for de novo ligand design, our model achieves comparable performance to one with an all-atom protein representation while exhibiting a 3-fold reduction in inference time.", "categories": ["cs.LG"]}
+{"id": "2311.14407", "date": "2023-11-24", "title": "LLamol: A Dynamic Multi-Conditional Generative Transformer for De Novo Molecular Design", "abstract": "Generative models have demonstrated substantial promise in Natural Language Processing (NLP) and have found application in designing molecules, as seen in General Pretrained Transformer (GPT) models. In our efforts to develop such a tool for exploring the organic chemical space in search of potentially electro-active compounds, we present \"LLamol\", a single novel generative transformer model based on the LLama 2 architecture, which was trained on a 13M superset of organic compounds drawn from diverse public sources. To allow for a maximum flexibility in usage and robustness in view of potentially incomplete data, we introduce \"Stochastic Context Learning\" as a new training procedure. We demonstrate that the resulting model adeptly handles single- and multi-conditional organic molecule generation with up to four conditions, yet more are possible. The model generates valid molecular structures in SMILES notation while flexibly incorporating three numerical and/or one token sequence into the generative process, just as requested. The generated compounds are very satisfactory in all scenarios tested. In detail, we showcase the model's capability to utilize token sequences for conditioning, either individually or in combination with numerical properties, making LLamol a potent tool for de novo molecule design, easily expandable with new properties.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2311.16199", "date": "2023-11-27", "title": "Symphony: Symmetry-Equivariant Point-Centered Spherical Harmonics for 3D Molecule Generation", "abstract": "We present Symphony, an $E(3)$-equivariant autoregressive generative model for 3D molecular geometries that iteratively builds a molecule from molecular fragments. Existing autoregressive models such as G-SchNet and G-SphereNet for molecules utilize rotationally invariant features to respect the 3D symmetries of molecules. In contrast, Symphony uses message-passing with higher-degree $E(3)$-equivariant features. This allows a novel representation of probability distributions via spherical harmonic signals to efficiently model the 3D geometry of molecules. We show that Symphony is able to accurately generate small molecules from the QM9 dataset, outperforming existing autoregressive models and approaching the performance of diffusion models.", "categories": ["cs.LG"]}
+{"id": "2312.01527", "date": "2023-12-03", "title": "NovoMol: Recurrent Neural Network for Orally Bioavailable Drug Design and Validation on PDGFR{\\alpha} Receptor", "abstract": "Longer timelines and lower success rates of drug candidates limit the productivity of clinical trials in the pharmaceutical industry. Promising de novo drug design techniques help solve this by exploring a broader chemical space, efficiently generating new molecules, and providing improved therapies. However, optimizing for molecular characteristics found in approved oral drugs remains a challenge, limiting de novo usage. In this work, we propose NovoMol, a novel de novo method using recurrent neural networks to mass-generate drug molecules with high oral bioavailability, increasing clinical trial time efficiency. Molecules were optimized for desirable traits and ranked using the quantitative estimate of drug-likeness (QED). Generated molecules meeting QED's oral bioavailability threshold were used to retrain the neural network, and, after five training cycles, 76% of generated molecules passed this strict threshold and 96% passed the traditionally used Lipinski's Rule of Five. The trained model was then used to generate specific drug candidates for the cancer-related PDGFR{\\alpha} receptor and 44% of generated candidates had better binding affinity than the current state-of-the-art drug, Imatinib (with a receptor binding affinity of -9.4 kcal/mol), and the best-generated candidate at -12.9 kcal/mol. NovoMol provides a time/cost-efficient AI-based de novo method offering promising drug candidates for clinical trials.", "categories": ["cs.AI"]}
+{"id": "2312.03690", "date": "2023-12-06", "title": "AI-guided inverse design and discovery of recyclable vitrimeric polymers", "abstract": "Vitrimer is a new, exciting class of sustainable polymers with the ability to heal due to their dynamic covalent adaptive network that can go through associative rearrangement reactions. However, a limited choice of constituent molecules restricts their property space, prohibiting full realization of their potential applications. To overcome this challenge, we couple molecular dynamics (MD) simulations and a novel graph variational autoencoder (VAE) machine learning model for inverse design of vitrimer chemistries with desired glass transition temperature (Tg) and synthesize a novel vitrimer polymer. We build the first vitrimer dataset of one million chemistries and calculate Tg on 8,424 of them by high-throughput MD simulations calibrated by a Gaussian process model. The proposed novel VAE employs dual graph encoders and a latent dimension overlapping scheme which allows for individual representation of multi-component vitrimers. By constructing a continuous latent space containing necessary information of vitrimers, we demonstrate high accuracy and efficiency of our framework in discovering novel vitrimers with desirable Tg beyond the training regime. To validate the effectiveness of our framework in experiments, we generate novel vitrimer chemistries with a target Tg = 323 K. By incorporating chemical intuition, we synthesize a vitrimer with Tg of 311-317 K, and experimentally demonstrate healability and flowability. The proposed framework offers an exciting tool for polymer chemists to design and synthesize novel, sustainable vitrimer polymers for a facet of applications.", "categories": ["cs.LG"]}
+{"id": "2312.07168", "date": "2023-12-12", "title": "Equivariant Flow Matching with Hybrid Probability Transport", "abstract": "The generation of 3D molecules requires simultaneously deciding the categorical features~(atom types) and continuous features~(atom coordinates). Deep generative models, especially Diffusion Models (DMs), have demonstrated effectiveness in generating feature-rich geometries. However, existing DMs typically suffer from unstable probability dynamics with inefficient sampling speed. In this paper, we introduce geometric flow matching, which enjoys the advantages of both equivariant modeling and stabilized probability dynamics. More specifically, we propose a hybrid probability path where the coordinates probability path is regularized by an equivariant optimal transport, and the information between different modalities is aligned. Experimentally, the proposed method could consistently achieve better performance on multiple molecule generation benchmarks with 4.75$\\times$ speed up of sampling on average.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2312.09865", "date": "2023-12-15", "title": "Automating reward function configuration for drug design", "abstract": "Designing reward functions that guide generative molecular design (GMD) algorithms to desirable areas of chemical space is of critical importance in AI-driven drug discovery. Traditionally, this has been a manual and error-prone task; the selection of appropriate computational methods to approximate biological assays is challenging and the aggregation of computed values into a single score even more so, leading to potential reliance on trial-and-error approaches. We propose a novel approach for automated reward configuration that relies solely on experimental data, mitigating the challenges of manual reward adjustment on drug discovery projects. Our method achieves this by constructing a ranking over experimental data based on Pareto dominance over the multi-objective space, then training a neural network to approximate the reward function such that rankings determined by the predicted reward correlate with those determined by the Pareto dominance relation. We validate our method using two case studies. In the first study we simulate Design-Make-Test-Analyse (DMTA) cycles by alternating reward function updates and generative runs guided by that function. We show that the learned function adapts over time to yield compounds that score highly with respect to evaluation functions taken from the literature. In the second study we apply our algorithm to historical data from four real drug discovery projects. We show that our algorithm yields reward functions that outperform the predictive accuracy of human-defined functions, achieving an improvement of up to 0.4 in Spearman's correlation against a ground truth evaluation function that encodes the target drug profile for that project. Our method provides an efficient data-driven way to configure reward functions for GMD, and serves as a strong baseline for future research into transformative approaches for the automation of drug discovery.", "categories": ["cs.LG"]}
+{"id": "2401.05370", "date": "2023-12-15", "title": "Autoregressive fragment-based diffusion for pocket-aware ligand design", "abstract": "In this work, we introduce AutoFragDiff, a fragment-based autoregressive diffusion model for generating 3D molecular structures conditioned on target protein structures. We employ geometric vector perceptrons to predict atom types and spatial coordinates of new molecular fragments conditioned on molecular scaffolds and protein pockets. Our approach improves the local geometry of the resulting 3D molecules while maintaining high predicted binding affinity to protein targets. The model can also perform scaffold extension from user-provided starting molecular scaffold.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2401.06155", "date": "2023-12-21", "title": "De novo Drug Design using Reinforcement Learning with Multiple GPT Agents", "abstract": "De novo drug design is a pivotal issue in pharmacology and a new area of focus in AI for science research. A central challenge in this field is to generate molecules with specific properties while also producing a wide range of diverse candidates. Although advanced technologies such as transformer models and reinforcement learning have been applied in drug design, their potential has not been fully realized. Therefore, we propose MolRL-MGPT, a reinforcement learning algorithm with multiple GPT agents for drug molecular generation. To promote molecular diversity, we encourage the agents to collaborate in searching for desirable molecules in diverse directions. Our algorithm has shown promising results on the GuacaMol benchmark and exhibits efficacy in designing inhibitors against SARS-CoV-2 protein targets. The codes are available at: https://github.com/HXYfighter/MolRL-MGPT.", "categories": ["cs.LG"]}
+{"id": "2312.17397", "date": "2023-12-28", "title": "Classifier-free graph diffusion for molecular property targeting", "abstract": "This work focuses on the task of property targeting: that is, generating molecules conditioned on target chemical properties to expedite candidate screening for novel drug and materials development. DiGress is a recent diffusion model for molecular graphs whose distinctive feature is allowing property targeting through classifier-based (CB) guidance. While CB guidance may work to generate molecular-like graphs, we hint at the fact that its assumptions apply poorly to the chemical domain. Based on this insight we propose a classifier-free DiGress (FreeGress), which works by directly injecting the conditioning information into the training process. CF guidance is convenient given its less stringent assumptions and since it does not require to train an auxiliary property regressor, thus halving the number of trainable parameters in the model. We empirically show that our model yields up to 79% improvement in Mean Absolute Error with respect to DiGress on property targeting tasks on QM9 and ZINC-250k benchmarks. As an additional contribution, we propose a simple yet powerful approach to improve chemical validity of generated samples, based on the observation that certain chemical properties such as molecular weight correlate with the number of atoms in molecules.", "categories": ["cs.LG"]}
+{"id": "2402.00014", "date": "2023-12-28", "title": "Hybrid quantum cycle generative adversarial network for small molecule generation", "abstract": "The drug design process currently requires considerable time and resources to develop each new compound that enters the market. This work develops an application of hybrid quantum generative models based on the integration of parametrized quantum circuits into known molecular generative adversarial networks, and proposes quantum cycle architectures that improve model performance and stability during training. Through extensive experimentation on benchmark drug design datasets, QM9 and PC9, the introduced models are shown to outperform the previously achieved scores. Most prominently, the new scores indicate an increase of up to 30% in the quantitative estimation of druglikeness. The new hybrid quantum machine learning algorithms, as well as the achieved scores of pharmacokinetic properties, contribute to the development of fast and accurate drug discovery processes.", "categories": ["cs.LG"]}

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+{"id": "2401.02683", "date": "2024-01-05", "title": "Geometric-Facilitated Denoising Diffusion Model for 3D Molecule Generation", "abstract": "Denoising diffusion models have shown great potential in multiple research areas. Existing diffusion-based generative methods on de novo 3D molecule generation face two major challenges. Since majority heavy atoms in molecules allow connections to multiple atoms through single bonds, solely using pair-wise distance to model molecule geometries is insufficient. Therefore, the first one involves proposing an effective neural network as the denoising kernel that is capable to capture complex multi-body interatomic relationships and learn high-quality features. Due to the discrete nature of graphs, mainstream diffusion-based methods for molecules heavily rely on predefined rules and generate edges in an indirect manner. The second challenge involves accommodating molecule generation to diffusion and accurately predicting the existence of bonds. In our research, we view the iterative way of updating molecule conformations in diffusion process is consistent with molecular dynamics and introduce a novel molecule generation method named Geometric-Facilitated Molecular Diffusion (GFMDiff). For the first challenge, we introduce a Dual-Track Transformer Network (DTN) to fully excevate global spatial relationships and learn high quality representations which contribute to accurate predictions of features and geometries. As for the second challenge, we design Geometric-Facilitated Loss (GFLoss) which intervenes the formation of bonds during the training period, instead of directly embedding edges into the latent space. Comprehensive experiments on current benchmarks demonstrate the superiority of GFMDiff.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2402.18583", "date": "2024-01-15", "title": "Binding-Adaptive Diffusion Models for Structure-Based Drug Design", "abstract": "Structure-based drug design (SBDD) aims to generate 3D ligand molecules that bind to specific protein targets. Existing 3D deep generative models including diffusion models have shown great promise for SBDD. However, it is complex to capture the essential protein-ligand interactions exactly in 3D space for molecular generation. To address this problem, we propose a novel framework, namely Binding-Adaptive Diffusion Models (BindDM). In BindDM, we adaptively extract subcomplex, the essential part of binding sites responsible for protein-ligand interactions. Then the selected protein-ligand subcomplex is processed with SE(3)-equivariant neural networks, and transmitted back to each atom of the complex for augmenting the target-aware 3D molecule diffusion generation with binding interaction information. We iterate this hierarchical complex-subcomplex process with cross-hierarchy interaction node for adequately fusing global binding context between the complex and its corresponding subcomplex. Empirical studies on the CrossDocked2020 dataset show BindDM can generate molecules with more realistic 3D structures and higher binding affinities towards the protein targets, with up to -5.92 Avg. Vina Score, while maintaining proper molecular properties. Our code is available at https://github.com/YangLing0818/BindDM", "categories": ["cs.LG"]}
+{"id": "2401.09840", "date": "2024-01-18", "title": "FREED++: Improving RL Agents for Fragment-Based Molecule Generation by Thorough Reproduction", "abstract": "A rational design of new therapeutic drugs aims to find a molecular structure with desired biological functionality, e.g., an ability to activate or suppress a specific protein via binding to it. Molecular docking is a common technique for evaluating protein-molecule interactions. Recently, Reinforcement Learning (RL) has emerged as a promising approach to generating molecules with the docking score (DS) as a reward. In this work, we reproduce, scrutinize and improve the recent RL model for molecule generation called FREED (arXiv:2110.01219). Extensive evaluation of the proposed method reveals several limitations and challenges despite the outstanding results reported for three target proteins. Our contributions include fixing numerous implementation bugs and simplifying the model while increasing its quality, significantly extending experiments, and conducting an accurate comparison with current state-of-the-art methods for protein-conditioned molecule generation. We show that the resulting fixed model is capable of producing molecules with superior docking scores compared to alternative approaches.", "categories": ["cs.LG"]}
+{"id": "2402.16854", "date": "2024-01-18", "title": "Attention Based Molecule Generation via Hierarchical Variational Autoencoder", "abstract": "Molecule generation is a task made very difficult by the complex ways in which we represent molecules computationally. A common technique used in molecular generative modeling is to use SMILES strings with recurrent neural networks built into variational autoencoders - but these suffer from a myriad of issues: vanishing gradients, long-range forgetting, and invalid molecules. In this work, we show that by combining recurrent neural networks with convolutional networks in a hierarchical manner, we are able to both extract autoregressive information from SMILES strings while maintaining signal and long-range dependencies. This allows for generations with very high validity rates on the order of 95% when reconstructing known molecules. We also observe an average Tanimoto similarity of .6 between test set and reconstructed molecules, which suggests our method is able to map between SMILES strings and their learned representations in a more effective way than prior works using similar methods.", "categories": ["cs.LG"]}
+{"id": "2401.13858", "date": "2024-01-24", "title": "Graph Diffusion Transformers for Multi-Conditional Molecular Generation", "abstract": "Inverse molecular design with diffusion models holds great potential for advancements in material and drug discovery. Despite success in unconditional molecular generation, integrating multiple properties such as synthetic score and gas permeability as condition constraints into diffusion models remains unexplored. We present the Graph Diffusion Transformer (Graph DiT) for multi-conditional molecular generation. Graph DiT integrates an encoder to learn numerical and categorical property representations with the Transformer-based denoiser. Unlike previous graph diffusion models that add noise separately on the atoms and bonds in the forward diffusion process, Graph DiT is trained with a novel graph-dependent noise model for accurate estimation of graph-related noise in molecules. We extensively validate Graph DiT for multi-conditional polymer and small molecule generation. Results demonstrate the superiority of Graph DiT across nine metrics from distribution learning to condition control for molecular properties. A polymer inverse design task for gas separation with feedback from domain experts further demonstrates its practical utility.", "categories": ["cs.LG"]}
+{"id": "2402.01195", "date": "2024-02-02", "title": "Conditional Normalizing Flows for Active Learning of Coarse-Grained Molecular Representations", "abstract": "Efficient sampling of the Boltzmann distribution of molecular systems is a long-standing challenge. Recently, instead of generating long molecular dynamics simulations, generative machine learning methods such as normalizing flows have been used to learn the Boltzmann distribution directly, without samples. However, this approach is susceptible to mode collapse and thus often does not explore the full configurational space. In this work, we address this challenge by separating the problem into two levels, the fine-grained and coarse-grained degrees of freedom. A normalizing flow conditioned on the coarse-grained space yields a probabilistic connection between the two levels. To explore the configurational space, we employ coarse-grained simulations with active learning which allows us to update the flow and make all-atom potential energy evaluations only when necessary. Using alanine dipeptide as an example, we show that our methods obtain a speedup to molecular dynamics simulations of approximately 15.9 to 216.2 compared to the speedup of 4.5 of the current state-of-the-art machine learning approach.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2402.08210", "date": "2024-02-13", "title": "Quantum Computing-Enhanced Algorithm Unveils Novel Inhibitors for KRAS", "abstract": "The discovery of small molecules with therapeutic potential is a long-standing challenge in chemistry and biology. Researchers have increasingly leveraged novel computational techniques to streamline the drug development process to increase hit rates and reduce the costs associated with bringing a drug to market. To this end, we introduce a quantum-classical generative model that seamlessly integrates the computational power of quantum algorithms trained on a 16-qubit IBM quantum computer with the established reliability of classical methods for designing small molecules. Our hybrid generative model was applied to designing new KRAS inhibitors, a crucial target in cancer therapy. We synthesized 15 promising molecules during our investigation and subjected them to experimental testing to assess their ability to engage with the target. Notably, among these candidates, two molecules, ISM061-018-2 and ISM061-22, each featuring unique scaffolds, stood out by demonstrating effective engagement with KRAS. ISM061-018-2 was identified as a broad-spectrum KRAS inhibitor, exhibiting a binding affinity to KRAS-G12D at $1.4 \\mu M$. Concurrently, ISM061-22 exhibited specific mutant selectivity, displaying heightened activity against KRAS G12R and Q61H mutants. To our knowledge, this work shows for the first time the use of a quantum-generative model to yield experimentally confirmed biological hits, showcasing the practical potential of quantum-assisted drug discovery to produce viable therapeutics. Moreover, our findings reveal that the efficacy of distribution learning correlates with the number of qubits utilized, underlining the scalability potential of quantum computing resources. Overall, we anticipate our results to be a stepping stone towards developing more advanced quantum generative models in drug discovery.", "categories": ["cs.LG"]}
+{"id": "2402.08703", "date": "2024-02-13", "title": "A Survey of Generative AI for de novo Drug Design: New Frontiers in Molecule and Protein Generation", "abstract": "Artificial intelligence (AI)-driven methods can vastly improve the historically costly drug design process, with various generative models already in widespread use. Generative models for de novo drug design, in particular, focus on the creation of novel biological compounds entirely from scratch, representing a promising future direction. Rapid development in the field, combined with the inherent complexity of the drug design process, creates a difficult landscape for new researchers to enter. In this survey, we organize de novo drug design into two overarching themes: small molecule and protein generation. Within each theme, we identify a variety of subtasks and applications, highlighting important datasets, benchmarks, and model architectures and comparing the performance of top models. We take a broad approach to AI-driven drug design, allowing for both micro-level comparisons of various methods within each subtask and macro-level observations across different fields. We discuss parallel challenges and approaches between the two applications and highlight future directions for AI-driven de novo drug design as a whole. An organized repository of all covered sources is available at https://github.com/gersteinlab/GenAI4Drug.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2402.08708", "date": "2024-02-13", "title": "Zero Shot Molecular Generation via Similarity Kernels", "abstract": "Generative modelling aims to accelerate the discovery of novel chemicals by directly proposing structures with desirable properties. Recently, score-based, or diffusion, generative models have significantly outperformed previous approaches. Key to their success is the close relationship between the score and physical force, allowing the use of powerful equivariant neural networks. However, the behaviour of the learnt score is not yet well understood. Here, we analyse the score by training an energy-based diffusion model for molecular generation. We find that during the generation the score resembles a restorative potential initially and a quantum-mechanical force at the end. In between the two endpoints, it exhibits special properties that enable the building of large molecules. Using insights from the trained model, we present Similarity-based Molecular Generation (SiMGen), a new method for zero shot molecular generation. SiMGen combines a time-dependent similarity kernel with descriptors from a pretrained machine learning force field to generate molecules without any further training. Our approach allows full control over the molecular shape through point cloud priors and supports conditional generation. We also release an interactive web tool that allows users to generate structures with SiMGen online (https://zndraw.icp.uni-stuttgart.de).", "categories": ["cs.LG"]}
+{"id": "2402.08790", "date": "2024-02-13", "title": "Improving Molecule Generation and Drug Discovery with a Knowledge-enhanced Generative Model", "abstract": "Recent advancements in generative models have established state-of-the-art benchmarks in the generation of molecules and novel drug candidates. Despite these successes, a significant gap persists between generative models and the utilization of extensive biomedical knowledge, often systematized within knowledge graphs, whose potential to inform and enhance generative processes has not been realized. In this paper, we present a novel approach that bridges this divide by developing a framework for knowledge-enhanced generative models called KARL. We develop a scalable methodology to extend the functionality of knowledge graphs while preserving semantic integrity, and incorporate this contextual information into a generative framework to guide a diffusion-based model. The integration of knowledge graph embeddings with our generative model furnishes a robust mechanism for producing novel drug candidates possessing specific characteristics while ensuring validity and synthesizability. KARL outperforms state-of-the-art generative models on both unconditional and targeted generation tasks.", "categories": ["cs.LG"]}
+{"id": "2402.11950", "date": "2024-02-19", "title": "A novel molecule generative model of VAE combined with Transformer for unseen structure generation", "abstract": "Recently, molecule generation using deep learning has been actively investigated in drug discovery. In this field, Transformer and VAE are widely used as powerful models, but they are rarely used in combination due to structural and performance mismatch of them. This study proposes a model that combines these two models through structural and parameter optimization in handling diverse molecules. The proposed model shows comparable performance to existing models in generating molecules, and showed by far superior performance in generating molecules with unseen structures. Another advantage of this VAE model is that it generates molecules from latent representation, and therefore properties of molecules can be easily predicted or conditioned with it, and indeed, we show that the latent representation of the model successfully predicts molecular properties. Ablation study suggested the advantage of VAE over other generative models like language model in generating novel molecules. It also indicated that the latent representation can be shortened to ~32 dimensional variables without loss of reconstruction, suggesting the possibility of a much smaller molecular descriptor or model than existing ones. This study is expected to provide a virtual chemical library containing a wide variety of compounds for virtual screening and to enable efficient screening.", "categories": ["cs.LG"]}
+{"id": "2402.12134", "date": "2024-02-19", "title": "Molecule Generation and Optimization for Efficient Fragrance Creation", "abstract": "This research introduces a Machine Learning-centric approach to replicate olfactory experiences, validated through experimental quantification of perfume perception. Key contributions encompass a hybrid model connecting perfume molecular structure to human olfactory perception. This model includes an AI-driven molecule generator (utilizing Graph and Generative Neural Networks), quantification and prediction of odor intensity, and refinery of optimal solvent and molecule combinations for desired fragrances. Additionally, a thermodynamic-based model establishes a link between olfactory perception and liquid-phase concentrations. The methodology employs Transfer Learning and selects the most suitable molecules based on vapor pressure and fragrance notes. Ultimately, a mathematical optimization problem is formulated to minimize discrepancies between new and target olfactory experiences. The methodology is validated by reproducing two distinct olfactory experiences using available experimental data.", "categories": ["cs.LG"]}
+{"id": "2402.13040", "date": "2024-02-20", "title": "Text-Guided Molecule Generation with Diffusion Language Model", "abstract": "Text-guided molecule generation is a task where molecules are generated to match specific textual descriptions. Recently, most existing SMILES-based molecule generation methods rely on an autoregressive architecture. In this work, we propose the Text-Guided Molecule Generation with Diffusion Language Model (TGM-DLM), a novel approach that leverages diffusion models to address the limitations of autoregressive methods. TGM-DLM updates token embeddings within the SMILES string collectively and iteratively, using a two-phase diffusion generation process. The first phase optimizes embeddings from random noise, guided by the text description, while the second phase corrects invalid SMILES strings to form valid molecular representations. We demonstrate that TGM-DLM outperforms MolT5-Base, an autoregressive model, without the need for additional data resources. Our findings underscore the remarkable effectiveness of TGM-DLM in generating coherent and precise molecules with specific properties, opening new avenues in drug discovery and related scientific domains. Code will be released at: https://github.com/Deno-V/tgm-dlm.", "categories": ["cs.AI", "cs.CL", "cs.LG"]}
+{"id": "2402.14315", "date": "2024-02-22", "title": "Structure-Based Drug Design via 3D Molecular Generative Pre-training and Sampling", "abstract": "Structure-based drug design aims at generating high affinity ligands with prior knowledge of 3D target structures. Existing methods either use conditional generative model to learn the distribution of 3D ligands given target binding sites, or iteratively modify molecules to optimize a structure-based activity estimator. The former is highly constrained by data quantity and quality, which leaves optimization-based approaches more promising in practical scenario. However, existing optimization-based approaches choose to edit molecules in 2D space, and use molecular docking to estimate the activity using docking predicted 3D target-ligand complexes. The misalignment between the action space and the objective hinders the performance of these models, especially for those employ deep learning for acceleration. In this work, we propose MolEdit3D to combine 3D molecular generation with optimization frameworks. We develop a novel 3D graph editing model to generate molecules using fragments, and pre-train this model on abundant 3D ligands for learning target-independent properties. Then we employ a target-guided self-learning strategy to improve target-related properties using self-sampled molecules. MolEdit3D achieves state-of-the-art performance on majority of the evaluation metrics, and demonstrate strong capability of capturing both target-dependent and -independent properties.", "categories": ["cs.LG"]}
+{"id": "2402.15864", "date": "2024-02-24", "title": "E(3)-equivariant models cannot learn chirality: Field-based molecular generation", "abstract": "Obtaining the desired effect of drugs is highly dependent on their molecular geometries. Thus, the current prevailing paradigm focuses on 3D point-cloud atom representations, utilizing graph neural network (GNN) parametrizations, with rotational symmetries baked in via E(3) invariant layers. We prove that such models must necessarily disregard chirality, a geometric property of the molecules that cannot be superimposed on their mirror image by rotation and translation. Chirality plays a key role in determining drug safety and potency. To address this glaring issue, we introduce a novel field-based representation, proposing reference rotations that replace rotational symmetry constraints. The proposed model captures all molecular geometries including chirality, while still achieving highly competitive performance with E(3)-based methods across standard benchmarking metrics.", "categories": ["cs.LG"]}
+{"id": "2402.17179", "date": "2024-02-27", "title": "Molecule Design by Latent Prompt Transformer", "abstract": "This work explores the challenging problem of molecule design by framing it as a conditional generative modeling task, where target biological properties or desired chemical constraints serve as conditioning variables. We propose the Latent Prompt Transformer (LPT), a novel generative model comprising three components: (1) a latent vector with a learnable prior distribution modeled by a neural transformation of Gaussian white noise; (2) a molecule generation model based on a causal Transformer, which uses the latent vector as a prompt; and (3) a property prediction model that predicts a molecule's target properties and/or constraint values using the latent prompt. LPT can be learned by maximum likelihood estimation on molecule-property pairs. During property optimization, the latent prompt is inferred from target properties and constraints through posterior sampling and then used to guide the autoregressive molecule generation. After initial training on existing molecules and their properties, we adopt an online learning algorithm to progressively shift the model distribution towards regions that support desired target properties. Experiments demonstrate that LPT not only effectively discovers useful molecules across single-objective, multi-objective, and structure-constrained optimization tasks, but also exhibits strong sample efficiency.", "categories": ["cs.LG"]}
+{"id": "2405.06642", "date": "2024-03-05", "title": "PPFlow: Target-aware Peptide Design with Torsional Flow Matching", "abstract": "Therapeutic peptides have proven to have great pharmaceutical value and potential in recent decades. However, methods of AI-assisted peptide drug discovery are not fully explored. To fill the gap, we propose a target-aware peptide design method called \\textsc{PPFlow}, based on conditional flow matching on torus manifolds, to model the internal geometries of torsion angles for the peptide structure design. Besides, we establish a protein-peptide binding dataset named PPBench2024 to fill the void of massive data for the task of structure-based peptide drug design and to allow the training of deep learning methods. Extensive experiments show that PPFlow reaches state-of-the-art performance in tasks of peptide drug generation and optimization in comparison with baseline models, and can be generalized to other tasks including docking and side-chain packing.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2403.03425", "date": "2024-03-06", "title": "Sculpting Molecules in Text-3D Space: A Flexible Substructure Aware Framework for Text-Oriented Molecular Optimization", "abstract": "The integration of deep learning, particularly AI-Generated Content, with high-quality data derived from ab initio calculations has emerged as a promising avenue for transforming the landscape of scientific research. However, the challenge of designing molecular drugs or materials that incorporate multi-modality prior knowledge remains a critical and complex undertaking. Specifically, achieving a practical molecular design necessitates not only meeting the diversity requirements but also addressing structural and textural constraints with various symmetries outlined by domain experts. In this article, we present an innovative approach to tackle this inverse design problem by formulating it as a multi-modality guidance optimization task. Our proposed solution involves a textural-structure alignment symmetric diffusion framework for the implementation of molecular optimization tasks, namely 3DToMolo. 3DToMolo aims to harmonize diverse modalities including textual description features and graph structural features, aligning them seamlessly to produce molecular structures adhere to specified symmetric structural and textural constraints by experts in the field. Experimental trials across three guidance optimization settings have shown a superior hit optimization performance compared to state-of-the-art methodologies. Moreover, 3DToMolo demonstrates the capability to discover potential novel molecules, incorporating specified target substructures, without the need for prior knowledge. This work not only holds general significance for the advancement of deep learning methodologies but also paves the way for a transformative shift in molecular design strategies. 3DToMolo creates opportunities for a more nuanced and effective exploration of the vast chemical space, opening new frontiers in the development of molecular entities with tailored properties and functionalities.", "categories": ["cs.LG"]}
+{"id": "2403.13829", "date": "2024-03-07", "title": "DecompOpt: Controllable and Decomposed Diffusion Models for Structure-based Molecular Optimization", "abstract": "Recently, 3D generative models have shown promising performances in structure-based drug design by learning to generate ligands given target binding sites. However, only modeling the target-ligand distribution can hardly fulfill one of the main goals in drug discovery -- designing novel ligands with desired properties, e.g., high binding affinity, easily synthesizable, etc. This challenge becomes particularly pronounced when the target-ligand pairs used for training do not align with these desired properties. Moreover, most existing methods aim at solving \\textit{de novo} design task, while many generative scenarios requiring flexible controllability, such as R-group optimization and scaffold hopping, have received little attention. In this work, we propose DecompOpt, a structure-based molecular optimization method based on a controllable and decomposed diffusion model. DecompOpt presents a new generation paradigm which combines optimization with conditional diffusion models to achieve desired properties while adhering to the molecular grammar. Additionally, DecompOpt offers a unified framework covering both \\textit{de novo} design and controllable generation. To achieve so, ligands are decomposed into substructures which allows fine-grained control and local optimization. Experiments show that DecompOpt can efficiently generate molecules with improved properties than strong de novo baselines, and demonstrate great potential in controllable generation tasks.", "categories": ["cs.LG"]}
+{"id": "2403.07179", "date": "2024-03-11", "title": "3M-Diffusion: Latent Multi-Modal Diffusion for Language-Guided Molecular Structure Generation", "abstract": "Generating molecular structures with desired properties is a critical task with broad applications in drug discovery and materials design. We propose 3M-Diffusion, a novel multi-modal molecular graph generation method, to generate diverse, ideally novel molecular structures with desired properties. 3M-Diffusion encodes molecular graphs into a graph latent space which it then aligns with the text space learned by encoder-based LLMs from textual descriptions. It then reconstructs the molecular structure and atomic attributes based on the given text descriptions using the molecule decoder. It then learns a probabilistic mapping from the text space to the latent molecular graph space using a diffusion model. The results of our extensive experiments on several datasets demonstrate that 3M-Diffusion can generate high-quality, novel and diverse molecular graphs that semantically match the textual description provided.", "categories": ["cs.CL", "cs.LG"]}
+{"id": "2403.08147", "date": "2024-03-13", "title": "Representing Molecules as Random Walks Over Interpretable Grammars", "abstract": "Recent research in molecular discovery has primarily been devoted to small, drug-like molecules, leaving many similarly important applications in material design without adequate technology. These applications often rely on more complex molecular structures with fewer examples that are carefully designed using known substructures. We propose a data-efficient and interpretable model for representing and reasoning over such molecules in terms of graph grammars that explicitly describe the hierarchical design space featuring motifs to be the design basis. We present a novel representation in the form of random walks over the design space, which facilitates both molecule generation and property prediction. We demonstrate clear advantages over existing methods in terms of performance, efficiency, and synthesizability of predicted molecules, and we provide detailed insights into the method's chemical interpretability.", "categories": ["cs.LG"]}
+{"id": "2404.00014", "date": "2024-03-15", "title": "Deep Geometry Handling and Fragment-wise Molecular 3D Graph Generation", "abstract": "Most earlier 3D structure-based molecular generation approaches follow an atom-wise paradigm, incrementally adding atoms to a partially built molecular fragment within protein pockets. These methods, while effective in designing tightly bound ligands, often overlook other essential properties such as synthesizability. The fragment-wise generation paradigm offers a promising solution. However, a common challenge across both atom-wise and fragment-wise methods lies in their limited ability to co-design plausible chemical and geometrical structures, resulting in distorted conformations. In response to this challenge, we introduce the Deep Geometry Handling protocol, a more abstract design that extends the design focus beyond the model architecture. Through a comprehensive review of existing geometry-related models and their protocols, we propose a novel hybrid strategy, culminating in the development of FragGen - a geometry-reliable, fragment-wise molecular generation method. FragGen marks a significant leap forward in the quality of generated geometry and the synthesis accessibility of molecules. The efficacy of FragGen is further validated by its successful application in designing type II kinase inhibitors at the nanomolar level.", "categories": ["cs.AI"]}
+{"id": "2403.15441", "date": "2024-03-17", "title": "Unified Generative Modeling of 3D Molecules via Bayesian Flow Networks", "abstract": "Advanced generative model (e.g., diffusion model) derived from simplified continuity assumptions of data distribution, though showing promising progress, has been difficult to apply directly to geometry generation applications due to the multi-modality and noise-sensitive nature of molecule geometry. This work introduces Geometric Bayesian Flow Networks (GeoBFN), which naturally fits molecule geometry by modeling diverse modalities in the differentiable parameter space of distributions. GeoBFN maintains the SE-(3) invariant density modeling property by incorporating equivariant inter-dependency modeling on parameters of distributions and unifying the probabilistic modeling of different modalities. Through optimized training and sampling techniques, we demonstrate that GeoBFN achieves state-of-the-art performance on multiple 3D molecule generation benchmarks in terms of generation quality (90.87% molecule stability in QM9 and 85.6% atom stability in GEOM-DRUG. GeoBFN can also conduct sampling with any number of steps to reach an optimal trade-off between efficiency and quality (e.g., 20-times speedup without sacrificing performance).", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2403.13244", "date": "2024-03-20", "title": "Instruction Multi-Constraint Molecular Generation Using a Teacher-Student Large Language Model", "abstract": "While various models and computational tools have been proposed for structure and property analysis of molecules, generating molecules that conform to all desired structures and properties remains a challenge. Here, we introduce a multi-constraint molecular generation large language model, TSMMG, which, akin to a student, incorporates knowledge from various small models and tools, namely, the 'teachers'. To train TSMMG, we construct a large set of text-molecule pairs by extracting molecular knowledge from these 'teachers', enabling it to generate novel molecules that conform to the descriptions through various text prompts. We experimentally show that TSMMG remarkably performs in generating molecules meeting complex, natural language-described property requirements across two-, three-, and four-constraint tasks, with an average molecular validity of over 99% and success ratio of 82.58%, 68.03%, and 67.48%, respectively. The model also exhibits adaptability through zero-shot testing, creating molecules that satisfy combinations of properties that have not been encountered. It can comprehend text inputs with various language styles, extending beyond the confines of outlined prompts, as confirmed through empirical validation. Additionally, the knowledge distillation feature of TSMMG contributes to the continuous enhancement of small models, while the innovative approach to dataset construction effectively addresses the issues of data scarcity and quality, which positions TSMMG as a promising tool in the domains of drug discovery and materials science.", "categories": ["cs.AI", "cs.CL"]}
+{"id": "2403.20109", "date": "2024-03-29", "title": "Mol-AIR: Molecular Reinforcement Learning with Adaptive Intrinsic Rewards for Goal-directed Molecular Generation", "abstract": "Optimizing techniques for discovering molecular structures with desired properties is crucial in artificial intelligence(AI)-based drug discovery. Combining deep generative models with reinforcement learning has emerged as an effective strategy for generating molecules with specific properties. Despite its potential, this approach is ineffective in exploring the vast chemical space and optimizing particular chemical properties. To overcome these limitations, we present Mol-AIR, a reinforcement learning-based framework using adaptive intrinsic rewards for effective goal-directed molecular generation. Mol-AIR leverages the strengths of both history-based and learning-based intrinsic rewards by exploiting random distillation network and counting-based strategies. In benchmark tests, Mol-AIR demonstrates superior performance over existing approaches in generating molecules with desired properties without any prior knowledge, including penalized LogP, QED, and celecoxib similarity. We believe that Mol-AIR represents a significant advancement in drug discovery, offering a more efficient path to discovering novel therapeutics.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2404.00081", "date": "2024-03-29", "title": "Molecular Generative Adversarial Network with Multi-Property Optimization", "abstract": "Deep generative models, such as generative adversarial networks (GANs), have been employed for $de~novo$ molecular generation in drug discovery. Most prior studies have utilized reinforcement learning (RL) algorithms, particularly Monte Carlo tree search (MCTS), to handle the discrete nature of molecular representations in GANs. However, due to the inherent instability in training GANs and RL models, along with the high computational cost associated with MCTS sampling, MCTS RL-based GANs struggle to scale to large chemical databases. To tackle these challenges, this study introduces a novel GAN based on actor-critic RL with instant and global rewards, called InstGAN, to generate molecules at the token-level with multi-property optimization. Furthermore, maximized information entropy is leveraged to alleviate the mode collapse. The experimental results demonstrate that InstGAN outperforms other baselines, achieves comparable performance to state-of-the-art models, and efficiently generates molecules with multi-property optimization. The source code will be released upon acceptance of the paper.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2404.00962", "date": "2024-04-01", "title": "Distributional Priors Guided Diffusion for Generating 3D Molecules in Low Data Regimes", "abstract": "Can we train a 3D molecule generator using data from dense regions to generate samples in sparse regions? This challenge can be framed as an out-of-distribution (OOD) generation problem. While prior research on OOD generation predominantly targets property shifts, structural shifts -- such as differences in molecular scaffolds or functional groups -- represent an equally critical source of distributional shifts. This work introduces the Geometric OOD Diffusion Model (GODD), a novel diffusion-based framework that enables training on data-abundant molecular distributions while generalizing to data-scarce distributions under distributional structural shifts. Central to our approach is a designated equivariant asymmetric autoencoder to capture distributional structural priors. The asymmetric design allows the model to generalize to unseen structural variations by capturing distributional priors representing distinct distributions. The encoded structural-grained priors guide generation toward sparse regions without requiring explicit training on such data. Evaluated across standard benchmarks encompassing OOD structural shifts (e.g., scaffolds, rings), GODD achieves an improvement of 12.6% in success rate, defined based on molecular validity, uniqueness, and novelty. Furthermore, the framework demonstrates promising performance and generalization on canonical fragment-based drug design tasks, highlighting its utility in learning-based molecular discovery.", "categories": ["cs.LG"]}
+{"id": "2405.04912", "date": "2024-04-04", "title": "GP-MoLFormer: A Foundation Model For Molecular Generation", "abstract": "Transformer-based models trained on large and general purpose datasets consisting of molecular strings have recently emerged as a powerful tool for successfully modeling various structure-property relations. Inspired by this success, we extend the paradigm of training chemical language transformers on large-scale chemical datasets to generative tasks in this work. Specifically, we propose GP-MoLFormer, an autoregressive molecular string generator that is trained on more than 1.1B (billion) chemical SMILES. GP-MoLFormer uses a 46.8M parameter transformer decoder model with linear attention and rotary positional encodings as the base architecture. GP-MoLFormer's utility is evaluated and compared with that of existing baselines on three different tasks: de novo generation, scaffold-constrained molecular decoration, and unconstrained property-guided optimization. While the first two are handled with no additional training, we propose a parameter-efficient fine-tuning method for the last task, which uses property-ordered molecular pairs as input. We call this new approach pair-tuning. Our results show GP-MoLFormer performs better or comparable with baselines across all three tasks, demonstrating its general utility for a variety of molecular generation tasks. We further report strong memorization of training data in GP-MoLFormer generations, which has so far remained unexplored for chemical language models. Our analyses reveal that training data memorization and novelty in generations are impacted by the quality and scale of the training data; duplication bias in training data can enhance memorization at the cost of lowering novelty. We further establish a scaling law relating inference compute and novelty in generations.", "categories": ["cs.LG"]}
+{"id": "2404.06691", "date": "2024-04-10", "title": "Latent Chemical Space Searching for Plug-in Multi-objective Molecule Generation", "abstract": "Molecular generation, an essential method for identifying new drug structures, has been supported by advancements in machine learning and computational technology. However, challenges remain in multi-objective generation, model adaptability, and practical application in drug discovery. In this study, we developed a versatile 'plug-in' molecular generation model that incorporates multiple objectives related to target affinity, drug-likeness, and synthesizability, facilitating its application in various drug development contexts. We improved the Particle Swarm Optimization (PSO) in the context of drug discoveries, and identified PSO-ENP as the optimal variant for multi-objective molecular generation and optimization through comparative experiments. The model also incorporates a novel target-ligand affinity predictor, enhancing the model's utility by supporting three-dimensional information and improving synthetic feasibility. Case studies focused on generating and optimizing drug-like big marine natural products were performed, underscoring PSO-ENP's effectiveness and demonstrating its considerable potential for practical drug discovery applications.", "categories": ["cs.LG"]}
+{"id": "2404.10094", "date": "2024-04-15", "title": "Towards DNA-Encoded Library Generation with GFlowNets", "abstract": "DNA-encoded libraries (DELs) are a powerful approach for rapidly screening large numbers of diverse compounds. One of the key challenges in using DELs is library design, which involves choosing the building blocks that will be combinatorially combined to produce the final library. In this paper we consider the task of protein-protein interaction (PPI) biased DEL design. To this end, we evaluate several machine learning algorithms on the PPI modulation task and use them as a reward for the proposed GFlowNet-based generative approach. We additionally investigate the possibility of using structural information about building blocks to design a hierarchical action space for the GFlowNet. The observed results indicate that GFlowNets are a promising approach for generating diverse combinatorial library candidates.", "categories": ["cs.LG"]}
+{"id": "2407.00004", "date": "2024-04-16", "title": "Multi-objective generative AI for designing novel brain-targeting small molecules", "abstract": "The strict selectivity of the blood-brain barrier (BBB) represents one of the most formidable challenges to successful central nervous system (CNS) drug delivery. Computational methods to generate BBB permeable drugs in silico may be valuable tools in the CNS drug design pipeline. However, in real-world applications, BBB penetration alone is insufficient; rather, after transiting the BBB, molecules must bind to a specific target or receptor in the brain and must also be safe and non-toxic. To discover small molecules that concurrently satisfy these constraints, we use multi-objective generative AI to synthesize drug-like BBB-permeable small molecules. Specifically, we computationally synthesize molecules with predicted binding affinity against dopamine receptor D2, the primary target for many clinically effective antipsychotic drugs. After training several graph neural network-based property predictors, we adapt SyntheMol (Swanson et al., 2024), a recently developed Monte Carlo Tree Search-based algorithm for antibiotic design, to perform a multi-objective guided traversal over an easily synthesizable molecular space. We design a library of 26,581 novel and diverse small molecules containing hits with high predicted BBB permeability and favorable predicted safety and toxicity profiles, and that could readily be synthesized for experimental validation in the wet lab. We also validate top scoring molecules with molecular docking simulation against the D2 receptor and demonstrate predicted binding affinity on par with risperidone, a clinically prescribed D2-targeting antipsychotic. In the future, the SyntheMol-based computational approach described here may enable the discovery of novel neurotherapeutics for currently intractable disorders of the CNS.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2404.13491", "date": "2024-04-21", "title": "Accelerating the Generation of Molecular Conformations with Progressive Distillation of Equivariant Latent Diffusion Models", "abstract": "Recent advances in fast sampling methods for diffusion models have demonstrated significant potential to accelerate generation on image modalities. We apply these methods to 3-dimensional molecular conformations by building on the recently introduced GeoLDM equivariant latent diffusion model (Xu et al., 2023). We evaluate trade-offs between speed gains and quality loss, as measured by molecular conformation structural stability. We introduce Equivariant Latent Progressive Distillation, a fast sampling algorithm that preserves geometric equivariance and accelerates generation from latent diffusion models. Our experiments demonstrate up to 7.5x gains in sampling speed with limited degradation in molecular stability. These results suggest this accelerated sampling method has strong potential for high-throughput in silico molecular conformations screening in computational biochemistry, drug discovery, and life sciences applications.", "categories": ["cs.LG"]}
+{"id": "2405.06659", "date": "2024-04-22", "title": "ControlMol: Adding Substructure Control To Molecule Diffusion Models", "abstract": "Due to the vast design space of molecules, generating molecules conditioned on a specific sub-structure relevant to a particular function or therapeutic target is a crucial task in computer-aided drug design. Existing works mainly focus on specific tasks, such as linker design or scaffold hopping, each task requires training a model from scratch, and many well-pretrained De Novo molecule generation model parameters are not effectively utilized. To this end, we propose a two-stage training approach, consisting of condition learning and condition optimization. In the condition learning stage, we adopt the idea of ControlNet and design some meaningful adjustments to make the unconditional generative model learn sub-structure conditioned generation. In the condition optimization stage, by using human preference learning, we further enhance the stability and robustness of sub-structure control. In our experiments, only trained on randomly partitioned sub-structure data, the proposed method outperforms previous techniques by generating more valid and diverse molecules. Our method is easy to implement and can be quickly applied to various pre-trained molecule generation models.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2404.19230", "date": "2024-04-30", "title": "Deep Lead Optimization: Leveraging Generative AI for Structural Modification", "abstract": "The idea of using deep-learning-based molecular generation to accelerate discovery of drug candidates has attracted extraordinary attention, and many deep generative models have been developed for automated drug design, termed molecular generation. In general, molecular generation encompasses two main strategies: de novo design, which generates novel molecular structures from scratch, and lead optimization, which refines existing molecules into drug candidates. Among them, lead optimization plays an important role in real-world drug design. For example, it can enable the development of me-better drugs that are chemically distinct yet more effective than the original drugs. It can also facilitate fragment-based drug design, transforming virtual-screened small ligands with low affinity into first-in-class medicines. Despite its importance, automated lead optimization remains underexplored compared to the well-established de novo generative models, due to its reliance on complex biological and chemical knowledge. To bridge this gap, we conduct a systematic review of traditional computational methods for lead optimization, organizing these strategies into four principal sub-tasks with defined inputs and outputs. This review delves into the basic concepts, goals, conventional CADD techniques, and recent advancements in AIDD. Additionally, we introduce a unified perspective based on constrained subgraph generation to harmonize the methodologies of de novo design and lead optimization. Through this lens, de novo design can incorporate strategies from lead optimization to address the challenge of generating hard-to-synthesize molecules; inversely, lead optimization can benefit from the innovations in de novo design by approaching it as a task of generating molecules conditioned on certain substructures.", "categories": ["cs.AI"]}
+{"id": "2404.19739", "date": "2024-04-30", "title": "Mixed Continuous and Categorical Flow Matching for 3D De Novo Molecule Generation", "abstract": "Deep generative models that produce novel molecular structures have the potential to facilitate chemical discovery. Diffusion models currently achieve state of the art performance for 3D molecule generation. In this work, we explore the use of flow matching, a recently proposed generative modeling framework that generalizes diffusion models, for the task of de novo molecule generation. Flow matching provides flexibility in model design; however, the framework is predicated on the assumption of continuously-valued data. 3D de novo molecule generation requires jointly sampling continuous and categorical variables such as atom position and atom type. We extend the flow matching framework to categorical data by constructing flows that are constrained to exist on a continuous representation of categorical data known as the probability simplex. We call this extension SimplexFlow. We explore the use of SimplexFlow for de novo molecule generation. However, we find that, in practice, a simpler approach that makes no accommodations for the categorical nature of the data yields equivalent or superior performance. As a result of these experiments, we present FlowMol, a flow matching model for 3D de novo generative model that achieves improved performance over prior flow matching methods, and we raise important questions about the design of prior distributions for achieving strong performance in flow matching models. Code and trained models for reproducing this work are available at https://github.com/dunni3/FlowMol", "categories": ["cs.LG"]}
+{"id": "2405.01155", "date": "2024-05-02", "title": "SynFlowNet: Design of Diverse and Novel Molecules with Synthesis Constraints", "abstract": "Generative models see increasing use in computer-aided drug design. However, while performing well at capturing distributions of molecular motifs, they often produce synthetically inaccessible molecules. To address this, we introduce SynFlowNet, a GFlowNet model whose action space uses chemical reactions and purchasable reactants to sequentially build new molecules. By incorporating forward synthesis as an explicit constraint of the generative mechanism, we aim at bridging the gap between in silico molecular generation and real world synthesis capabilities. We evaluate our approach using synthetic accessibility scores and an independent retrosynthesis tool to assess the synthesizability of our compounds, and motivate the choice of GFlowNets through considerable improvement in sample diversity compared to baselines. Additionally, we identify challenges with reaction encodings that can complicate traversal of the MDP in the backward direction. To address this, we introduce various strategies for learning the GFlowNet backward policy and thus demonstrate how additional constraints can be integrated into the GFlowNet MDP framework. This approach enables our model to successfully identify synthesis pathways for previously unseen molecules.", "categories": ["cs.LG"]}
+{"id": "2405.02845", "date": "2024-05-05", "title": "Data-Efficient Molecular Generation with Hierarchical Textual Inversion", "abstract": "Developing an effective molecular generation framework even with a limited number of molecules is often important for its practical deployment, e.g., drug discovery, since acquiring task-related molecular data requires expensive and time-consuming experimental costs. To tackle this issue, we introduce Hierarchical textual Inversion for Molecular generation (HI-Mol), a novel data-efficient molecular generation method. HI-Mol is inspired by the importance of hierarchical information, e.g., both coarse- and fine-grained features, in understanding the molecule distribution. We propose to use multi-level embeddings to reflect such hierarchical features based on the adoption of the recent textual inversion technique in the visual domain, which achieves data-efficient image generation. Compared to the conventional textual inversion method in the image domain using a single-level token embedding, our multi-level token embeddings allow the model to effectively learn the underlying low-shot molecule distribution. We then generate molecules based on the interpolation of the multi-level token embeddings. Extensive experiments demonstrate the superiority of HI-Mol with notable data-efficiency. For instance, on QM9, HI-Mol outperforms the prior state-of-the-art method with 50x less training data. We also show the effectiveness of molecules generated by HI-Mol in low-shot molecular property prediction.", "categories": ["cs.LG"]}
+{"id": "2405.03961", "date": "2024-05-07", "title": "Structure-based drug design by denoising voxel grids", "abstract": "We present VoxBind, a new score-based generative model for 3D molecules conditioned on protein structures. Our approach represents molecules as 3D atomic density grids and leverages a 3D voxel-denoising network for learning and generation. We extend the neural empirical Bayes formalism (Saremi & Hyvarinen, 2019) to the conditional setting and generate structure-conditioned molecules with a two-step procedure: (i) sample noisy molecules from the Gaussian-smoothed conditional distribution with underdamped Langevin MCMC using the learned score function and (ii) estimate clean molecules from the noisy samples with single-step denoising. Compared to the current state of the art, our model is simpler to train, significantly faster to sample from, and achieves better results on extensive in silico benchmarks -- the generated molecules are more diverse, exhibit fewer steric clashes, and bind with higher affinity to protein pockets. The code is available at https://github.com/genentech/voxbind/.", "categories": ["cs.LG"]}
+{"id": "2405.03987", "date": "2024-05-07", "title": "Navigating Chemical Space with Latent Flows", "abstract": "Recent progress of deep generative models in the vision and language domain has stimulated significant interest in more structured data generation such as molecules. However, beyond generating new random molecules, efficient exploration and a comprehensive understanding of the vast chemical space are of great importance to molecular science and applications in drug design and materials discovery. In this paper, we propose a new framework, ChemFlow, to traverse chemical space through navigating the latent space learned by molecule generative models through flows. We introduce a dynamical system perspective that formulates the problem as learning a vector field that transports the mass of the molecular distribution to the region with desired molecular properties or structure diversity. Under this framework, we unify previous approaches on molecule latent space traversal and optimization and propose alternative competing methods incorporating different physical priors. We validate the efficacy of ChemFlow on molecule manipulation and single- and multi-objective molecule optimization tasks under both supervised and unsupervised molecular discovery settings. Codes and demos are publicly available on GitHub at https://github.com/garywei944/ChemFlow.", "categories": ["cs.LG"]}
+{"id": "2405.04657", "date": "2024-05-07", "title": "ACEGEN: Reinforcement learning of generative chemical agents for drug discovery", "abstract": "In recent years, reinforcement learning (RL) has emerged as a valuable tool in drug design, offering the potential to propose and optimize molecules with desired properties. However, striking a balance between capabilities, flexibility, reliability, and efficiency remains challenging due to the complexity of advanced RL algorithms and the significant reliance on specialized code. In this work, we introduce ACEGEN, a comprehensive and streamlined toolkit tailored for generative drug design, built using TorchRL, a modern RL library that offers thoroughly tested reusable components. We validate ACEGEN by benchmarking against other published generative modeling algorithms and show comparable or improved performance. We also show examples of ACEGEN applied in multiple drug discovery case studies. ACEGEN is accessible at \\url{https://github.com/acellera/acegen-open} and available for use under the MIT license.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2405.05293", "date": "2024-05-08", "title": "A Review on Fragment-based De Novo 2D Molecule Generation", "abstract": "In the field of computational molecule generation, an essential task in the discovery of new chemical compounds, fragment-based deep generative models are a leading approach, consistently achieving state-of-the-art results in molecular design benchmarks as of 2023. We present a detailed comparative assessment of their architectures, highlighting their unique approaches to molecular fragmentation and generative modeling. This review also includes comparisons of output quality, generation speed, and the current limitations of specific models. We also highlight promising avenues for future research that could bridge fragment-based models to real-world applications.", "categories": ["cs.LG"]}
+{"id": "2405.06836", "date": "2024-05-10", "title": "Improving Targeted Molecule Generation through Language Model Fine-Tuning Via Reinforcement Learning", "abstract": "Developing new drugs is laborious and costly, demanding extensive time investment. In this paper, we introduce a de-novo drug design strategy, which harnesses the capabilities of language models to devise targeted drugs for specific proteins. Employing a Reinforcement Learning (RL) framework utilizing Proximal Policy Optimization (PPO), we refine the model to acquire a policy for generating drugs tailored to protein targets. The proposed method integrates a composite reward function, combining considerations of drug-target interaction and molecular validity. Following RL fine-tuning, the proposed method demonstrates promising outcomes, yielding notable improvements in molecular validity, interaction efficacy, and critical chemical properties, achieving 65.37 for Quantitative Estimation of Drug-likeness (QED), 321.55 for Molecular Weight (MW), and 4.47 for Octanol-Water Partition Coefficient (logP), respectively. Furthermore, out of the generated drugs, only 0.041% do not exhibit novelty.", "categories": ["cs.LG"]}
+{"id": "2405.09057", "date": "2024-05-15", "title": "Response Matching for generating materials and molecules", "abstract": "Machine learning has recently emerged as a powerful tool for generating new molecular and material structures. The success of state-of-the-art models stems from their ability to incorporate physical symmetries, such as translation, rotation, and periodicity. Here, we present a novel generative method called Response Matching (RM), which leverages the fact that each stable material or molecule exists at the minimum of its potential energy surface. Consequently, any perturbation induces a response in energy and stress, driving the structure back to equilibrium. Matching to such response is closely related to score matching in diffusion models. By employing the combination of a machine learning interatomic potential and random structure search as the denoising model, RM exploits the locality of atomic interactions, and inherently respects permutation, translation, rotation, and periodic invariances. RM is the first model to handle both molecules and bulk materials under the same framework. We demonstrate the efficiency and generalization of RM across three systems: a small organic molecular dataset, stable crystals from the Materials Project, and one-shot learning on a single diamond configuration.", "categories": ["cs.LG"]}
+{"id": "2405.11785", "date": "2024-05-20", "title": "Guided Multi-objective Generative AI to Enhance Structure-based Drug Design", "abstract": "Generative AI has the potential to revolutionize drug discovery. Yet, despite recent advances in deep learning, existing models cannot generate molecules that satisfy all desired physicochemical properties. Herein, we describe IDOLpro, a generative chemistry AI combining diffusion with multi-objective optimization for structure-based drug design. Differentiable scoring functions guide the latent variables of the diffusion model to explore uncharted chemical space and generate novel ligands in silico, optimizing a plurality of target physicochemical properties. We demonstrate our platform's effectiveness by generating ligands with optimized binding affinity and synthetic accessibility on two benchmark sets. IDOLpro produces ligands with binding affinities over 10%-20% better than the next best state-of-the-art method on each test set, producing more drug-like molecules with generally better synthetic accessibility scores than other methods. We do a head-to-head comparison of IDOLpro against a classic virtual screen of a large database of drug-like molecules. We show that IDOLpro can generate molecules for a range of important disease-related targets with better binding affinity and synthetic accessibility than any molecule found in the virtual screen while being over 100x faster and less expensive to run. On a test set of experimental complexes, IDOLpro is the first to produce molecules with better binding affinities than experimentally observed ligands. IDOLpro can accommodate other scoring functions (e.g. ADME-Tox) to accelerate hit-finding, hit-to-lead, and lead optimization for drug discovery.", "categories": ["cs.LG"]}
+{"id": "2405.14536", "date": "2024-05-23", "title": "Regressor-free Molecule Generation to Support Drug Response Prediction", "abstract": "Drug response prediction (DRP) is a crucial phase in drug discovery, and the most important metric for its evaluation is the IC50 score. DRP results are heavily dependent on the quality of the generated molecules. Existing molecule generation methods typically employ classifier-based guidance, enabling sampling within the IC50 classification range. However, these methods fail to ensure the sampling space range's effectiveness, generating numerous ineffective molecules. Through experimental and theoretical study, we hypothesize that conditional generation based on the target IC50 score can obtain a more effective sampling space. As a result, we introduce regressor-free guidance molecule generation to ensure sampling within a more effective space and support DRP. Regressor-free guidance combines a diffusion model's score estimation with a regression controller model's gradient based on number labels. To effectively map regression labels between drugs and cell lines, we design a common-sense numerical knowledge graph that constrains the order of text representations. Experimental results on the real-world dataset for the DRP task demonstrate our method's effectiveness in drug discovery. The code is available at:https://anonymous.4open.science/r/RMCD-DBD1.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2405.15252", "date": "2024-05-24", "title": "Accelerating 3D Molecule Generation via Jointly Geometric Optimal Transport", "abstract": "This paper proposes a new 3D molecule generation framework, called GOAT, for fast and effective 3D molecule generation based on the flow-matching optimal transport objective. Specifically, we formulate a geometric transport formula for measuring the cost of mapping multi-modal features (e.g., continuous atom coordinates and categorical atom types) between a base distribution and a target data distribution. Our formula is solved within a joint, equivariant, and smooth representation space. This is achieved by transforming the multi-modal features into a continuous latent space with equivariant networks. In addition, we find that identifying optimal distributional coupling is necessary for fast and effective transport between any two distributions. We further propose a mechanism for estimating and purifying optimal coupling to train the flow model with optimal transport. By doing so, GOAT can turn arbitrary distribution couplings into new deterministic couplings, leading to an estimated optimal transport plan for fast 3D molecule generation. The purification filters out the subpar molecules to ensure the ultimate generation quality. We theoretically and empirically prove that the proposed optimal coupling estimation and purification yield transport plan with non-increasing cost. Finally, extensive experiments show that GOAT enjoys the efficiency of solving geometric optimal transport, leading to a double speedup compared to the sub-optimal method while achieving the best generation quality regarding validity, uniqueness, and novelty. The code is available at https://github.com/WanyuGroup/ICLR2025-GOAT.", "categories": ["cs.LG"]}
+{"id": "2405.17066", "date": "2024-05-27", "title": "Saturn: Sample-efficient Generative Molecular Design using Memory Manipulation", "abstract": "Generative molecular design for drug discovery has very recently achieved a wave of experimental validation, with language-based backbones being the most common architectures employed. The most important factor for downstream success is whether an in silico oracle is well correlated with the desired end-point. To this end, current methods use cheaper proxy oracles with higher throughput before evaluating the most promising subset with high-fidelity oracles. The ability to directly optimize high-fidelity oracles would greatly enhance generative design and be expected to improve hit rates. However, current models are not efficient enough to consider such a prospect, exemplifying the sample efficiency problem. In this work, we introduce Saturn, which leverages the Augmented Memory algorithm and demonstrates the first application of the Mamba architecture for generative molecular design. We elucidate how experience replay with data augmentation improves sample efficiency and how Mamba synergistically exploits this mechanism. Saturn outperforms 22 models on multi-parameter optimization tasks relevant to drug discovery and may possess sufficient sample efficiency to consider the prospect of directly optimizing high-fidelity oracles.", "categories": ["cs.LG"]}
+{"id": "2405.17829", "date": "2024-05-28", "title": "LDMol: A Text-to-Molecule Diffusion Model with Structurally Informative Latent Space Surpasses AR Models", "abstract": "With the emergence of diffusion models as a frontline generative model, many researchers have proposed molecule generation techniques with conditional diffusion models. However, the unavoidable discreteness of a molecule makes it difficult for a diffusion model to connect raw data with highly complex conditions like natural language. To address this, here we present a novel latent diffusion model dubbed LDMol for text-conditioned molecule generation. By recognizing that the suitable latent space design is the key to the diffusion model performance, we employ a contrastive learning strategy to extract novel feature space from text data that embeds the unique characteristics of the molecule structure. Experiments show that LDMol outperforms the existing autoregressive baselines on the text-to-molecule generation benchmark, being one of the first diffusion models that outperforms autoregressive models in textual data generation with a better choice of the latent domain. Furthermore, we show that LDMol can be applied to downstream tasks such as molecule-to-text retrieval and text-guided molecule editing, demonstrating its versatility as a diffusion model.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2405.20573", "date": "2024-05-31", "title": "Enhancing Generative Molecular Design via Uncertainty-guided Fine-tuning of Variational Autoencoders", "abstract": "In recent years, deep generative models have been successfully adopted for various molecular design tasks, particularly in the life and material sciences. A critical challenge for pre-trained generative molecular design (GMD) models is to fine-tune them to be better suited for downstream design tasks aimed at optimizing specific molecular properties. However, redesigning and training an existing effective generative model from scratch for each new design task is impractical. Furthermore, the black-box nature of typical downstream tasks$\\unicode{x2013}$such as property prediction$\\unicode{x2013}$makes it nontrivial to optimize the generative model in a task-specific manner. In this work, we propose a novel approach for a model uncertainty-guided fine-tuning of a pre-trained variational autoencoder (VAE)-based GMD model through performance feedback in an active learning setting. The main idea is to quantify model uncertainty in the generative model, which is made efficient by working within a low-dimensional active subspace of the high-dimensional VAE parameters explaining most of the variability in the model's output. The inclusion of model uncertainty expands the space of viable molecules through decoder diversity. We then explore the resulting model uncertainty class via black-box optimization made tractable by low-dimensionality of the active subspace. This enables us to identify and leverage a diverse set of high-performing models to generate enhanced molecules. Empirical results across six target molecular properties, using multiple VAE-based generative models, demonstrate that our uncertainty-guided fine-tuning approach consistently outperforms the original pre-trained models.", "categories": ["cs.LG"]}
+{"id": "2406.08506", "date": "2024-06-01", "title": "RGFN: Synthesizable Molecular Generation Using GFlowNets", "abstract": "Generative models hold great promise for small molecule discovery, significantly increasing the size of search space compared to traditional in silico screening libraries. However, most existing machine learning methods for small molecule generation suffer from poor synthesizability of candidate compounds, making experimental validation difficult. In this paper we propose Reaction-GFlowNet (RGFN), an extension of the GFlowNet framework that operates directly in the space of chemical reactions, thereby allowing out-of-the-box synthesizability while maintaining comparable quality of generated candidates. We demonstrate that with the proposed set of reactions and building blocks, it is possible to obtain a search space of molecules orders of magnitude larger than existing screening libraries coupled with low cost of synthesis. We also show that the approach scales to very large fragment libraries, further increasing the number of potential molecules. We demonstrate the effectiveness of the proposed approach across a range of oracle models, including pretrained proxy models and GPU-accelerated docking.", "categories": ["cs.LG"]}
+{"id": "2406.01650", "date": "2024-06-03", "title": "TAGMol: Target-Aware Gradient-guided Molecule Generation", "abstract": "3D generative models have shown significant promise in structure-based drug design (SBDD), particularly in discovering ligands tailored to specific target binding sites. Existing algorithms often focus primarily on ligand-target binding, characterized by binding affinity. Moreover, models trained solely on target-ligand distribution may fall short in addressing the broader objectives of drug discovery, such as the development of novel ligands with desired properties like drug-likeness, and synthesizability, underscoring the multifaceted nature of the drug design process. To overcome these challenges, we decouple the problem into molecular generation and property prediction. The latter synergistically guides the diffusion sampling process, facilitating guided diffusion and resulting in the creation of meaningful molecules with the desired properties. We call this guided molecular generation process as TAGMol. Through experiments on benchmark datasets, TAGMol demonstrates superior performance compared to state-of-the-art baselines, achieving a 22% improvement in average Vina Score and yielding favorable outcomes in essential auxiliary properties. This establishes TAGMol as a comprehensive framework for drug generation.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2406.03403", "date": "2024-06-04", "title": "Structure-based Drug Design Benchmark: Do 3D Methods Really Dominate?", "abstract": "Currently, the field of structure-based drug design is dominated by three main types of algorithms: search-based algorithms, deep generative models, and reinforcement learning. While existing works have typically focused on comparing models within a single algorithmic category, cross-algorithm comparisons remain scarce. In this paper, to fill the gap, we establish a benchmark to evaluate the performance of sixteen models across these different algorithmic foundations by assessing the pharmaceutical properties of the generated molecules and their docking affinities with specified target proteins. We highlight the unique advantages of each algorithmic approach and offer recommendations for the design of future SBDD models. We emphasize that 1D/2D ligand-centric drug design methods can be used in SBDD by treating the docking function as a black-box oracle, which is typically neglected. The empirical results show that 1D/2D methods achieve competitive performance compared with 3D-based methods that use the 3D structure of the target protein explicitly. Also, AutoGrow4, a 2D molecular graph-based genetic algorithm, dominates SBDD in terms of optimization ability. The relevant code is available in https://github.com/zkysfls/2024-sbdd-benchmark.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2406.03686", "date": "2024-06-06", "title": "BindGPT: A Scalable Framework for 3D Molecular Design via Language Modeling and Reinforcement Learning", "abstract": "Generating novel active molecules for a given protein is an extremely challenging task for generative models that requires an understanding of the complex physical interactions between the molecule and its environment. In this paper, we present a novel generative model, BindGPT which uses a conceptually simple but powerful approach to create 3D molecules within the protein's binding site. Our model produces molecular graphs and conformations jointly, eliminating the need for an extra graph reconstruction step. We pretrain BindGPT on a large-scale dataset and fine-tune it with reinforcement learning using scores from external simulation software. We demonstrate how a single pretrained language model can serve at the same time as a 3D molecular generative model, conformer generator conditioned on the molecular graph, and a pocket-conditioned 3D molecule generator. Notably, the model does not make any representational equivariance assumptions about the domain of generation. We show how such simple conceptual approach combined with pretraining and scaling can perform on par or better than the current best specialized diffusion models, language models, and graph neural networks while being two orders of magnitude cheaper to sample.", "categories": ["cs.LG"]}
+{"id": "2406.08511", "date": "2024-06-07", "title": "Diffusion Models in $\\textit{De Novo}$ Drug Design", "abstract": "Diffusion models have emerged as powerful tools for molecular generation, particularly in the context of 3D molecular structures. Inspired by non-equilibrium statistical physics, these models can generate 3D molecular structures with specific properties or requirements crucial to drug discovery. Diffusion models were particularly successful at learning 3D molecular geometries' complex probability distributions and their corresponding chemical and physical properties through forward and reverse diffusion processes. This review focuses on the technical implementation of diffusion models tailored for 3D molecular generation. It compares the performance, evaluation methods, and implementation details of various diffusion models used for molecular generation tasks. We cover strategies for atom and bond representation, architectures of reverse diffusion denoising networks, and challenges associated with generating stable 3D molecular structures. This review also explores the applications of diffusion models in $\\textit{de novo}$ drug design and related areas of computational chemistry, such as structure-based drug design, including target-specific molecular generation, molecular docking, and molecular dynamics of protein-ligand complexes. We also cover conditional generation on physical properties, conformation generation, and fragment-based drug design. By summarizing the state-of-the-art diffusion models for 3D molecular generation, this review sheds light on their role in advancing drug discovery as well as their current limitations.", "categories": ["cs.LG"]}
+{"id": "2406.07025", "date": "2024-06-11", "title": "Entropy-Reinforced Planning with Large Language Models for Drug Discovery", "abstract": "The objective of drug discovery is to identify chemical compounds that possess specific pharmaceutical properties toward a binding target. Existing large language models (LLMS) can achieve high token matching scores in terms of likelihood for molecule generation. However, relying solely on LLM decoding often results in the generation of molecules that are either invalid due to a single misused token, or suboptimal due to unbalanced exploration and exploitation as a consequence of the LLMs prior experience. Here we propose ERP, Entropy-Reinforced Planning for Transformer Decoding, which employs an entropy-reinforced planning algorithm to enhance the Transformer decoding process and strike a balance between exploitation and exploration. ERP aims to achieve improvements in multiple properties compared to direct sampling from the Transformer. We evaluated ERP on the SARS-CoV-2 virus (3CLPro) and human cancer cell target protein (RTCB) benchmarks and demonstrated that, in both benchmarks, ERP consistently outperforms the current state-of-the-art algorithm by 1-5 percent, and baselines by 5-10 percent, respectively. Moreover, such improvement is robust across Transformer models trained with different objectives. Finally, to further illustrate the capabilities of ERP, we tested our algorithm on three code generation benchmarks and outperformed the current state-of-the-art approach as well. Our code is publicly available at: https://github.com/xuefeng-cs/ERP.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2406.07266", "date": "2024-06-11", "title": "SemlaFlow -- Efficient 3D Molecular Generation with Latent Attention and Equivariant Flow Matching", "abstract": "Methods for jointly generating molecular graphs along with their 3D conformations have gained prominence recently due to their potential impact on structure-based drug design. Current approaches, however, often suffer from very slow sampling times or generate molecules with poor chemical validity. Addressing these limitations, we propose Semla, a scalable E(3)-equivariant message passing architecture. We further introduce an unconditional 3D molecular generation model, SemlaFlow, which is trained using equivariant flow matching to generate a joint distribution over atom types, coordinates, bond types and formal charges. Our model produces state-of-the-art results on benchmark datasets with as few as 20 sampling steps, corresponding to a two order-of-magnitude speedup compared to state-of-the-art. Furthermore, we highlight limitations of current evaluation methods for 3D generation and propose new benchmark metrics for unconditional molecular generators. Finally, using these new metrics, we compare our model's ability to generate high quality samples against current approaches and further demonstrate SemlaFlow's strong performance.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2406.10513", "date": "2024-06-15", "title": "Lift Your Molecules: Molecular Graph Generation in Latent Euclidean Space", "abstract": "We introduce a new framework for molecular graph generation with 3D molecular generative models. Our Synthetic Coordinate Embedding (SyCo) framework maps molecular graphs to Euclidean point clouds via synthetic conformer coordinates and learns the inverse map using an E(n)-Equivariant Graph Neural Network (EGNN). The induced point cloud-structured latent space is well-suited to apply existing 3D molecular generative models. This approach simplifies the graph generation problem - without relying on molecular fragments nor autoregressive decoding - into a point cloud generation problem followed by node and edge classification tasks. Further, we propose a novel similarity-constrained optimization scheme for 3D diffusion models based on inpainting and guidance. As a concrete implementation of our framework, we develop EDM-SyCo based on the E(3) Equivariant Diffusion Model (EDM). EDM-SyCo achieves state-of-the-art performance in distribution learning of molecular graphs, outperforming the best non-autoregressive methods by more than 30% on ZINC250K and 16% on the large-scale GuacaMol dataset while improving conditional generation by up to 3.9 times.", "categories": ["cs.LG"]}
+{"id": "2406.10840", "date": "2024-06-16", "title": "CBGBench: Fill in the Blank of Protein-Molecule Complex Binding Graph", "abstract": "Structure-based drug design (SBDD) aims to generate potential drugs that can bind to a target protein and is greatly expedited by the aid of AI techniques in generative models. However, a lack of systematic understanding persists due to the diverse settings, complex implementation, difficult reproducibility, and task singularity. Firstly, the absence of standardization can lead to unfair comparisons and inconclusive insights. To address this dilemma, we propose CBGBench, a comprehensive benchmark for SBDD, that unifies the task as a generative heterogeneous graph completion, analogous to fill-in-the-blank of the 3D complex binding graph. By categorizing existing methods based on their attributes, CBGBench facilitates a modular and extensible framework that implements various cutting-edge methods. Secondly, a single task on \\textit{de novo} molecule generation can hardly reflect their capabilities. To broaden the scope, we have adapted these models to a range of tasks essential in drug design, which are considered sub-tasks within the graph fill-in-the-blank tasks. These tasks include the generative designation of \\textit{de novo} molecules, linkers, fragments, scaffolds, and sidechains, all conditioned on the structures of protein pockets. Our evaluations are conducted with fairness, encompassing comprehensive perspectives on interaction, chemical properties, geometry authenticity, and substructure validity. We further provide the pre-trained versions of the state-of-the-art models and deep insights with analysis from empirical studies. The codebase for CBGBench is publicly accessible at \\url{https://github.com/Edapinenut/CBGBench}.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2406.16681", "date": "2024-06-24", "title": "A Comprehensive Review of Emerging Approaches in Machine Learning for De Novo PROTAC Design", "abstract": "Targeted protein degradation (TPD) is a rapidly growing field in modern drug discovery that aims to regulate the intracellular levels of proteins by harnessing the cell's innate degradation pathways to selectively target and degrade disease-related proteins. This strategy creates new opportunities for therapeutic intervention in cases where occupancy-based inhibitors have not been successful. Proteolysis-targeting chimeras (PROTACs) are at the heart of TPD strategies, which leverage the ubiquitin-proteasome system for the selective targeting and proteasomal degradation of pathogenic proteins. As the field evolves, it becomes increasingly apparent that the traditional methodologies for designing such complex molecules have limitations. This has led to the use of machine learning (ML) and generative modeling to improve and accelerate the development process. In this review, we explore the impact of ML on de novo PROTAC design $-$ an aspect of molecular design that has not been comprehensively reviewed despite its significance. We delve into the distinct characteristics of PROTAC linker design, underscoring the complexities required to create effective bifunctional molecules capable of TPD. We then examine how ML in the context of fragment-based drug design (FBDD), honed in the realm of small-molecule drug discovery, is paving the way for PROTAC linker design. Our review provides a critical evaluation of the limitations inherent in applying this method to the complex field of PROTAC development. Moreover, we review existing ML works applied to PROTAC design, highlighting pioneering efforts and, importantly, the limitations these studies face. By offering insights into the current state of PROTAC development and the integral role of ML in PROTAC design, we aim to provide valuable perspectives for researchers in their pursuit of better design strategies for this new modality.", "categories": ["cs.LG"]}
+{"id": "2406.16821", "date": "2024-06-24", "title": "General Binding Affinity Guidance for Diffusion Models in Structure-Based Drug Design", "abstract": "Structure-based drug design (SBDD) aims to generate ligands that bind strongly and specifically to target protein pockets. Recent diffusion models have advanced SBDD by capturing the distributions of atomic positions and types, yet they often underemphasize binding affinity control during generation. To address this limitation, we introduce \\textbf{\\textnormal{\\textbf{BADGER}}}, a general \\textbf{binding-affinity guidance framework for diffusion models in SBDD}. \\textnormal{\\textbf{BADGER} }incorporates binding affinity awareness through two complementary strategies: (1) \\textit{classifier guidance}, which applies gradient-based affinity signals during sampling in a plug-and-play fashion, and (2) \\textit{classifier-free guidance}, which integrates affinity conditioning directly into diffusion model training. Together, these approaches enable controllable ligand generation guided by binding affinity. \\textnormal{\\textbf{BADGER} } can be added to any diffusion model and achieves up to a \\textbf{60\\% improvement in ligand--protein binding affinity} of sampled molecules over prior methods. Furthermore, we extend the framework to \\textbf{multi-constraint diffusion guidance}, jointly optimizing for binding affinity, drug-likeness (QED), and synthetic accessibility (SA) to design realistic and synthesizable drug candidates.", "categories": ["cs.AI", "cs.LG"]}

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+{"id": "2307.01067", "date": "2023-07-03", "title": "Localized Questions in Medical Visual Question Answering", "abstract": "Visual Question Answering (VQA) models aim to answer natural language questions about given images. Due to its ability to ask questions that differ from those used when training the model, medical VQA has received substantial attention in recent years. However, existing medical VQA models typically focus on answering questions that refer to an entire image rather than where the relevant content may be located in the image. Consequently, VQA models are limited in their interpretability power and the possibility to probe the model about specific image regions. This paper proposes a novel approach for medical VQA that addresses this limitation by developing a model that can answer questions about image regions while considering the context necessary to answer the questions. Our experimental results demonstrate the effectiveness of our proposed model, outperforming existing methods on three datasets. Our code and data are available at https://github.com/sergiotasconmorales/locvqa.", "categories": ["cs.CV"]}
+{"id": "2307.02783", "date": "2023-07-06", "title": "UIT-Saviors at MEDVQA-GI 2023: Improving Multimodal Learning with Image Enhancement for Gastrointestinal Visual Question Answering", "abstract": "In recent years, artificial intelligence has played an important role in medicine and disease diagnosis, with many applications to be mentioned, one of which is Medical Visual Question Answering (MedVQA). By combining computer vision and natural language processing, MedVQA systems can assist experts in extracting relevant information from medical image based on a given question and providing precise diagnostic answers. The ImageCLEFmed-MEDVQA-GI-2023 challenge carried out visual question answering task in the gastrointestinal domain, which includes gastroscopy and colonoscopy images. Our team approached Task 1 of the challenge by proposing a multimodal learning method with image enhancement to improve the VQA performance on gastrointestinal images. The multimodal architecture is set up with BERT encoder and different pre-trained vision models based on convolutional neural network (CNN) and Transformer architecture for features extraction from question and endoscopy image. The result of this study highlights the dominance of Transformer-based vision models over the CNNs and demonstrates the effectiveness of the image enhancement process, with six out of the eight vision models achieving better F1-Score. Our best method, which takes advantages of BERT+BEiT fusion and image enhancement, achieves up to 87.25% accuracy and 91.85% F1-Score on the development test set, while also producing good result on the private test set with accuracy of 82.01%.", "categories": ["cs.CV"]}
+{"id": "2307.05182", "date": "2023-07-11", "title": "CAT-ViL: Co-Attention Gated Vision-Language Embedding for Visual Question Localized-Answering in Robotic Surgery", "abstract": "Medical students and junior surgeons often rely on senior surgeons and specialists to answer their questions when learning surgery. However, experts are often busy with clinical and academic work, and have little time to give guidance. Meanwhile, existing deep learning (DL)-based surgical Visual Question Answering (VQA) systems can only provide simple answers without the location of the answers. In addition, vision-language (ViL) embedding is still a less explored research in these kinds of tasks. Therefore, a surgical Visual Question Localized-Answering (VQLA) system would be helpful for medical students and junior surgeons to learn and understand from recorded surgical videos. We propose an end-to-end Transformer with the Co-Attention gaTed Vision-Language (CAT-ViL) embedding for VQLA in surgical scenarios, which does not require feature extraction through detection models. The CAT-ViL embedding module is designed to fuse multimodal features from visual and textual sources. The fused embedding will feed a standard Data-Efficient Image Transformer (DeiT) module, before the parallel classifier and detector for joint prediction. We conduct the experimental validation on public surgical videos from MICCAI EndoVis Challenge 2017 and 2018. The experimental results highlight the superior performance and robustness of our proposed model compared to the state-of-the-art approaches. Ablation studies further prove the outstanding performance of all the proposed components. The proposed method provides a promising solution for surgical scene understanding, and opens up a primary step in the Artificial Intelligence (AI)-based VQLA system for surgical training. Our code is publicly available.", "categories": ["cs.AI", "cs.CV"]}
+{"id": "2307.05314", "date": "2023-07-11", "title": "Masked Vision and Language Pre-training with Unimodal and Multimodal Contrastive Losses for Medical Visual Question Answering", "abstract": "Medical visual question answering (VQA) is a challenging task that requires answering clinical questions of a given medical image, by taking consider of both visual and language information. However, due to the small scale of training data for medical VQA, pre-training fine-tuning paradigms have been a commonly used solution to improve model generalization performance. In this paper, we present a novel self-supervised approach that learns unimodal and multimodal feature representations of input images and text using medical image caption datasets, by leveraging both unimodal and multimodal contrastive losses, along with masked language modeling and image text matching as pretraining objectives. The pre-trained model is then transferred to downstream medical VQA tasks. The proposed approach achieves state-of-the-art (SOTA) performance on three publicly available medical VQA datasets with significant accuracy improvements of 2.2%, 14.7%, and 1.7% respectively. Besides, we conduct a comprehensive analysis to validate the effectiveness of different components of the approach and study different pre-training settings. Our codes and models are available at https://github.com/pengfeiliHEU/MUMC.", "categories": ["cs.AI", "cs.CV"]}
+{"id": "2307.05766", "date": "2023-07-11", "title": "Rad-ReStruct: A Novel VQA Benchmark and Method for Structured Radiology Reporting", "abstract": "Radiology reporting is a crucial part of the communication between radiologists and other medical professionals, but it can be time-consuming and error-prone. One approach to alleviate this is structured reporting, which saves time and enables a more accurate evaluation than free-text reports. However, there is limited research on automating structured reporting, and no public benchmark is available for evaluating and comparing different methods. To close this gap, we introduce Rad-ReStruct, a new benchmark dataset that provides fine-grained, hierarchically ordered annotations in the form of structured reports for X-Ray images. We model the structured reporting task as hierarchical visual question answering (VQA) and propose hi-VQA, a novel method that considers prior context in the form of previously asked questions and answers for populating a structured radiology report. Our experiments show that hi-VQA achieves competitive performance to the state-of-the-art on the medical VQA benchmark VQARad while performing best among methods without domain-specific vision-language pretraining and provides a strong baseline on Rad-ReStruct. Our work represents a significant step towards the automated population of structured radiology reports and provides a valuable first benchmark for future research in this area. Our dataset and code is available at https://github.com/ChantalMP/Rad-ReStruct.", "categories": ["cs.AI", "cs.CV"]}
+{"id": "2307.09886", "date": "2023-07-19", "title": "A reinforcement learning approach for VQA validation: an application to diabetic macular edema grading", "abstract": "Recent advances in machine learning models have greatly increased the performance of automated methods in medical image analysis. However, the internal functioning of such models is largely hidden, which hinders their integration in clinical practice. Explainability and trust are viewed as important aspects of modern methods, for the latter's widespread use in clinical communities. As such, validation of machine learning models represents an important aspect and yet, most methods are only validated in a limited way. In this work, we focus on providing a richer and more appropriate validation approach for highly powerful Visual Question Answering (VQA) algorithms. To better understand the performance of these methods, which answer arbitrary questions related to images, this work focuses on an automatic visual Turing test (VTT). That is, we propose an automatic adaptive questioning method, that aims to expose the reasoning behavior of a VQA algorithm. Specifically, we introduce a reinforcement learning (RL) agent that observes the history of previously asked questions, and uses it to select the next question to pose. We demonstrate our approach in the context of evaluating algorithms that automatically answer questions related to diabetic macular edema (DME) grading. The experiments show that such an agent has similar behavior to a clinician, whereby asking questions that are relevant to key clinical concepts.", "categories": ["cs.AI", "cs.CV"]}
+{"id": "2307.11471", "date": "2023-07-21", "title": "Robust Visual Question Answering: Datasets, Methods, and Future Challenges", "abstract": "Visual question answering requires a system to provide an accurate natural language answer given an image and a natural language question. However, it is widely recognized that previous generic VQA methods often exhibit a tendency to memorize biases present in the training data rather than learning proper behaviors, such as grounding images before predicting answers. Therefore, these methods usually achieve high in-distribution but poor out-of-distribution performance. In recent years, various datasets and debiasing methods have been proposed to evaluate and enhance the VQA robustness, respectively. This paper provides the first comprehensive survey focused on this emerging fashion. Specifically, we first provide an overview of the development process of datasets from in-distribution and out-of-distribution perspectives. Then, we examine the evaluation metrics employed by these datasets. Thirdly, we propose a typology that presents the development process, similarities and differences, robustness comparison, and technical features of existing debiasing methods. Furthermore, we analyze and discuss the robustness of representative vision-and-language pre-training models on VQA. Finally, through a thorough review of the available literature and experimental analysis, we discuss the key areas for future research from various viewpoints.", "categories": ["cs.AI", "cs.CV"]}
+{"id": "2307.11986", "date": "2023-07-22", "title": "Expert Knowledge-Aware Image Difference Graph Representation Learning for Difference-Aware Medical Visual Question Answering", "abstract": "To contribute to automating the medical vision-language model, we propose a novel Chest-Xray Difference Visual Question Answering (VQA) task. Given a pair of main and reference images, this task attempts to answer several questions on both diseases and, more importantly, the differences between them. This is consistent with the radiologist's diagnosis practice that compares the current image with the reference before concluding the report. We collect a new dataset, namely MIMIC-Diff-VQA, including 700,703 QA pairs from 164,324 pairs of main and reference images. Compared to existing medical VQA datasets, our questions are tailored to the Assessment-Diagnosis-Intervention-Evaluation treatment procedure used by clinical professionals. Meanwhile, we also propose a novel expert knowledge-aware graph representation learning model to address this task. The proposed baseline model leverages expert knowledge such as anatomical structure prior, semantic, and spatial knowledge to construct a multi-relationship graph, representing the image differences between two images for the image difference VQA task. The dataset and code can be found at https://github.com/Holipori/MIMIC-Diff-VQA. We believe this work would further push forward the medical vision language model.", "categories": ["cs.CV", "cs.LG"]}
+{"id": "2307.12045", "date": "2023-07-22", "title": "Revisiting Distillation for Continual Learning on Visual Question Localized-Answering in Robotic Surgery", "abstract": "The visual-question localized-answering (VQLA) system can serve as a knowledgeable assistant in surgical education. Except for providing text-based answers, the VQLA system can highlight the interested region for better surgical scene understanding. However, deep neural networks (DNNs) suffer from catastrophic forgetting when learning new knowledge. Specifically, when DNNs learn on incremental classes or tasks, their performance on old tasks drops dramatically. Furthermore, due to medical data privacy and licensing issues, it is often difficult to access old data when updating continual learning (CL) models. Therefore, we develop a non-exemplar continual surgical VQLA framework, to explore and balance the rigidity-plasticity trade-off of DNNs in a sequential learning paradigm. We revisit the distillation loss in CL tasks, and propose rigidity-plasticity-aware distillation (RP-Dist) and self-calibrated heterogeneous distillation (SH-Dist) to preserve the old knowledge. The weight aligning (WA) technique is also integrated to adjust the weight bias between old and new tasks. We further establish a CL framework on three public surgical datasets in the context of surgical settings that consist of overlapping classes between old and new surgical VQLA tasks. With extensive experiments, we demonstrate that our proposed method excellently reconciles learning and forgetting on the continual surgical VQLA over conventional CL methods. Our code is publicly accessible.", "categories": ["cs.CL", "cs.CV"]}
+{"id": "2307.14142", "date": "2023-07-26", "title": "LOIS: Looking Out of Instance Semantics for Visual Question Answering", "abstract": "Visual question answering (VQA) has been intensively studied as a multimodal task that requires effort in bridging vision and language to infer answers correctly. Recent attempts have developed various attention-based modules for solving VQA tasks. However, the performance of model inference is largely bottlenecked by visual processing for semantics understanding. Most existing detection methods rely on bounding boxes, remaining a serious challenge for VQA models to understand the causal nexus of object semantics in images and correctly infer contextual information. To this end, we propose a finer model framework without bounding boxes in this work, termed Looking Out of Instance Semantics (LOIS) to tackle this important issue. LOIS enables more fine-grained feature descriptions to produce visual facts. Furthermore, to overcome the label ambiguity caused by instance masks, two types of relation attention modules: 1) intra-modality and 2) inter-modality, are devised to infer the correct answers from the different multi-view features. Specifically, we implement a mutual relation attention module to model sophisticated and deeper visual semantic relations between instance objects and background information. In addition, our proposed attention model can further analyze salient image regions by focusing on important word-related questions. Experimental results on four benchmark VQA datasets prove that our proposed method has favorable performance in improving visual reasoning capability.", "categories": ["cs.AI", "cs.CL", "cs.CV"]}
+{"id": "2307.15189", "date": "2023-07-27", "title": "Med-Flamingo: a Multimodal Medical Few-shot Learner", "abstract": "Medicine, by its nature, is a multifaceted domain that requires the synthesis of information across various modalities. Medical generative vision-language models (VLMs) make a first step in this direction and promise many exciting clinical applications. However, existing models typically have to be fine-tuned on sizeable down-stream datasets, which poses a significant limitation as in many medical applications data is scarce, necessitating models that are capable of learning from few examples in real-time. Here we propose Med-Flamingo, a multimodal few-shot learner adapted to the medical domain. Based on OpenFlamingo-9B, we continue pre-training on paired and interleaved medical image-text data from publications and textbooks. Med-Flamingo unlocks few-shot generative medical visual question answering (VQA) abilities, which we evaluate on several datasets including a novel challenging open-ended VQA dataset of visual USMLE-style problems. Furthermore, we conduct the first human evaluation for generative medical VQA where physicians review the problems and blinded generations in an interactive app. Med-Flamingo improves performance in generative medical VQA by up to 20\\% in clinician's rating and firstly enables multimodal medical few-shot adaptations, such as rationale generation. We release our model, code, and evaluation app under https://github.com/snap-stanford/med-flamingo.", "categories": ["cs.AI", "cs.CV"]}
+{"id": "2307.15335", "date": "2023-07-28", "title": "BARTPhoBEiT: Pre-trained Sequence-to-Sequence and Image Transformers Models for Vietnamese Visual Question Answering", "abstract": "Visual Question Answering (VQA) is an intricate and demanding task that integrates natural language processing (NLP) and computer vision (CV), capturing the interest of researchers. The English language, renowned for its wealth of resources, has witnessed notable advancements in both datasets and models designed for VQA. However, there is a lack of models that target specific countries such as Vietnam. To address this limitation, we introduce a transformer-based Vietnamese model named BARTPhoBEiT. This model includes pre-trained Sequence-to-Sequence and bidirectional encoder representation from Image Transformers in Vietnamese and evaluates Vietnamese VQA datasets. Experimental results demonstrate that our proposed model outperforms the strong baseline and improves the state-of-the-art in six metrics: Accuracy, Precision, Recall, F1-score, WUPS 0.0, and WUPS 0.9.", "categories": ["cs.CL", "cs.CV"]}
+{"id": "2307.15745", "date": "2023-07-28", "title": "Context-VQA: Towards Context-Aware and Purposeful Visual Question Answering", "abstract": "Visual question answering (VQA) has the potential to make the Internet more accessible in an interactive way, allowing people who cannot see images to ask questions about them. However, multiple studies have shown that people who are blind or have low-vision prefer image explanations that incorporate the context in which an image appears, yet current VQA datasets focus on images in isolation. We argue that VQA models will not fully succeed at meeting people's needs unless they take context into account. To further motivate and analyze the distinction between different contexts, we introduce Context-VQA, a VQA dataset that pairs images with contexts, specifically types of websites (e.g., a shopping website). We find that the types of questions vary systematically across contexts. For example, images presented in a travel context garner 2 times more \"Where?\" questions, and images on social media and news garner 2.8 and 1.8 times more \"Who?\" questions than the average. We also find that context effects are especially important when participants can't see the image. These results demonstrate that context affects the types of questions asked and that VQA models should be context-sensitive to better meet people's needs, especially in accessibility settings.", "categories": ["cs.CL", "cs.CV"]}
+{"id": "2309.11080", "date": "2023-09-20", "title": "Visual Question Answering in the Medical Domain", "abstract": "Medical visual question answering (Med-VQA) is a machine learning task that aims to create a system that can answer natural language questions based on given medical images. Although there has been rapid progress on the general VQA task, less progress has been made on Med-VQA due to the lack of large-scale annotated datasets. In this paper, we present domain-specific pre-training strategies, including a novel contrastive learning pretraining method, to mitigate the problem of small datasets for the Med-VQA task. We find that the model benefits from components that use fewer parameters. We also evaluate and discuss the model's visual reasoning using evidence verification techniques. Our proposed model obtained an accuracy of 60% on the VQA-Med 2019 test set, giving comparable results to other state-of-the-art Med-VQA models.", "categories": ["cs.CV"]}
+{"id": "2309.12224", "date": "2023-09-21", "title": "Towards Answering Health-related Questions from Medical Videos: Datasets and Approaches", "abstract": "The increase in the availability of online videos has transformed the way we access information and knowledge. A growing number of individuals now prefer instructional videos as they offer a series of step-by-step procedures to accomplish particular tasks. The instructional videos from the medical domain may provide the best possible visual answers to first aid, medical emergency, and medical education questions. Toward this, this paper is focused on answering health-related questions asked by the public by providing visual answers from medical videos. The scarcity of large-scale datasets in the medical domain is a key challenge that hinders the development of applications that can help the public with their health-related questions. To address this issue, we first proposed a pipelined approach to create two large-scale datasets: HealthVidQA-CRF and HealthVidQA-Prompt. Later, we proposed monomodal and multimodal approaches that can effectively provide visual answers from medical videos to natural language questions. We conducted a comprehensive analysis of the results, focusing on the impact of the created datasets on model training and the significance of visual features in enhancing the performance of the monomodal and multi-modal approaches. Our findings suggest that these datasets have the potential to enhance the performance of medical visual answer localization tasks and provide a promising future direction to further enhance the performance by using pre-trained language-vision models.", "categories": ["cs.CL"]}
+{"id": "2310.02528", "date": "2023-10-04", "title": "On the Cognition of Visual Question Answering Models and Human Intelligence: A Comparative Study", "abstract": "Visual Question Answering (VQA) is a challenging task that requires cross-modal understanding and reasoning of visual image and natural language question. To inspect the association of VQA models to human cognition, we designed a survey to record human thinking process and analyzed VQA models by comparing the outputs and attention maps with those of humans. We found that although the VQA models resemble human cognition in architecture and performs similarly with human on the recognition-level, they still struggle with cognitive inferences. The analysis of human thinking procedure serves to direct future research and introduce more cognitive capacity into modeling features and architectures.", "categories": ["cs.CV"]}
+{"id": "2310.05410", "date": "2023-10-09", "title": "Causal Reasoning through Two Layers of Cognition for Improving Generalization in Visual Question Answering", "abstract": "Generalization in Visual Question Answering (VQA) requires models to answer questions about images with contexts beyond the training distribution. Existing attempts primarily refine unimodal aspects, overlooking enhancements in multimodal aspects. Besides, diverse interpretations of the input lead to various modes of answer generation, highlighting the role of causal reasoning between interpreting and answering steps in VQA. Through this lens, we propose Cognitive pathways VQA (CopVQA) improving the multimodal predictions by emphasizing causal reasoning factors. CopVQA first operates a pool of pathways that capture diverse causal reasoning flows through interpreting and answering stages. Mirroring human cognition, we decompose the responsibility of each stage into distinct experts and a cognition-enabled component (CC). The two CCs strategically execute one expert for each stage at a time. Finally, we prioritize answer predictions governed by pathways involving both CCs while disregarding answers produced by either CC, thereby emphasizing causal reasoning and supporting generalization. Our experiments on real-life and medical data consistently verify that CopVQA improves VQA performance and generalization across baselines and domains. Notably, CopVQA achieves a new state-of-the-art (SOTA) on PathVQA dataset and comparable accuracy to the current SOTA on VQA-CPv2, VQAv2, and VQA RAD, with one-fourth of the model size.", "categories": ["cs.AI"]}
+{"id": "2310.16033", "date": "2023-10-24", "title": "Towards Perceiving Small Visual Details in Zero-shot Visual Question Answering with Multimodal LLMs", "abstract": "Multimodal Large Language Models (MLLMs) have recently achieved promising zero-shot accuracy on visual question answering (VQA) -- a fundamental task affecting various downstream applications and domains. Given the great potential for the broad use of these models, it is important to investigate their limitations in dealing with different image and question properties. In this work, we investigate whether MLLMs can perceive small details as well as large details in images. In particular, we show that their zero-shot accuracy in answering visual questions is very sensitive to the size of the visual subject of the question, declining up to 46% with size. Furthermore, we show that this effect is causal by observing that human visual cropping can significantly mitigate their sensitivity to size. Inspired by the usefulness of human cropping, we then propose five automatic visual cropping methods -- leveraging either external localization models or the decision process of the given MLLM itself -- as inference time mechanisms to improve the zero-shot performance of MLLMs. We study their effectiveness on four popular VQA datasets, and a subset of the VQAv2 dataset tailored towards fine visual details. Our findings suggest that MLLMs should be used with caution in detail-sensitive VQA applications, and that visual cropping is a promising direction to improve their zero-shot performance. To facilitate further investigation of MLLMs' behaviors, our code and data are publicly released.", "categories": ["cs.CL", "cs.CV"]}
+{"id": "2310.18046", "date": "2023-10-27", "title": "ViCLEVR: A Visual Reasoning Dataset and Hybrid Multimodal Fusion Model for Visual Question Answering in Vietnamese", "abstract": "In recent years, Visual Question Answering (VQA) has gained significant attention for its diverse applications, including intelligent car assistance, aiding visually impaired individuals, and document image information retrieval using natural language queries. VQA requires effective integration of information from questions and images to generate accurate answers. Neural models for VQA have made remarkable progress on large-scale datasets, with a primary focus on resource-rich languages like English. To address this, we introduce the ViCLEVR dataset, a pioneering collection for evaluating various visual reasoning capabilities in Vietnamese while mitigating biases. The dataset comprises over 26,000 images and 30,000 question-answer pairs (QAs), each question annotated to specify the type of reasoning involved. Leveraging this dataset, we conduct a comprehensive analysis of contemporary visual reasoning systems, offering valuable insights into their strengths and limitations. Furthermore, we present PhoVIT, a comprehensive multimodal fusion that identifies objects in images based on questions. The architecture effectively employs transformers to enable simultaneous reasoning over textual and visual data, merging both modalities at an early model stage. The experimental findings demonstrate that our proposed model achieves state-of-the-art performance across four evaluation metrics. The accompanying code and dataset have been made publicly accessible at \\url{https://github.com/kvt0012/ViCLEVR}. This provision seeks to stimulate advancements within the research community, fostering the development of more multimodal fusion algorithms, specifically tailored to address the nuances of low-resource languages, exemplified by Vietnamese.", "categories": ["cs.CL", "cs.CV"]}
+{"id": "2310.18652", "date": "2023-10-28", "title": "EHRXQA: A Multi-Modal Question Answering Dataset for Electronic Health Records with Chest X-ray Images", "abstract": "Electronic Health Records (EHRs), which contain patients' medical histories in various multi-modal formats, often overlook the potential for joint reasoning across imaging and table modalities underexplored in current EHR Question Answering (QA) systems. In this paper, we introduce EHRXQA, a novel multi-modal question answering dataset combining structured EHRs and chest X-ray images. To develop our dataset, we first construct two uni-modal resources: 1) The MIMIC-CXR-VQA dataset, our newly created medical visual question answering (VQA) benchmark, specifically designed to augment the imaging modality in EHR QA, and 2) EHRSQL (MIMIC-IV), a refashioned version of a previously established table-based EHR QA dataset. By integrating these two uni-modal resources, we successfully construct a multi-modal EHR QA dataset that necessitates both uni-modal and cross-modal reasoning. To address the unique challenges of multi-modal questions within EHRs, we propose a NeuralSQL-based strategy equipped with an external VQA API. This pioneering endeavor enhances engagement with multi-modal EHR sources and we believe that our dataset can catalyze advances in real-world medical scenarios such as clinical decision-making and research. EHRXQA is available at https://github.com/baeseongsu/ehrxqa.", "categories": ["cs.AI", "cs.CL", "cs.CV"]}
+{"id": "2310.19061", "date": "2023-10-29", "title": "Multimodal ChatGPT for Medical Applications: an Experimental Study of GPT-4V", "abstract": "In this paper, we critically evaluate the capabilities of the state-of-the-art multimodal large language model, i.e., GPT-4 with Vision (GPT-4V), on Visual Question Answering (VQA) task. Our experiments thoroughly assess GPT-4V's proficiency in answering questions paired with images using both pathology and radiology datasets from 11 modalities (e.g. Microscopy, Dermoscopy, X-ray, CT, etc.) and fifteen objects of interests (brain, liver, lung, etc.). Our datasets encompass a comprehensive range of medical inquiries, including sixteen distinct question types. Throughout our evaluations, we devised textual prompts for GPT-4V, directing it to synergize visual and textual information. The experiments with accuracy score conclude that the current version of GPT-4V is not recommended for real-world diagnostics due to its unreliable and suboptimal accuracy in responding to diagnostic medical questions. In addition, we delineate seven unique facets of GPT-4V's behavior in medical VQA, highlighting its constraints within this complex arena. The complete details of our evaluation cases are accessible at https://github.com/ZhilingYan/GPT4V-Medical-Report.", "categories": ["cs.CV"]}
+{"id": "2310.20159", "date": "2023-10-31", "title": "Language Guided Visual Question Answering: Elevate Your Multimodal Language Model Using Knowledge-Enriched Prompts", "abstract": "Visual question answering (VQA) is the task of answering questions about an image. The task assumes an understanding of both the image and the question to provide a natural language answer. VQA has gained popularity in recent years due to its potential applications in a wide range of fields, including robotics, education, and healthcare. In this paper, we focus on knowledge-augmented VQA, where answering the question requires commonsense knowledge, world knowledge, and reasoning about ideas and concepts not present in the image. We propose a multimodal framework that uses language guidance (LG) in the form of rationales, image captions, scene graphs, etc to answer questions more accurately. We benchmark our method on the multi-choice question-answering task of the A-OKVQA, Science-QA, VSR, and IconQA datasets using CLIP and BLIP models. We show that the use of language guidance is a simple but powerful and effective strategy for visual question answering. Our language guidance improves the performance of CLIP by 7.6% and BLIP-2 by 4.8% in the challenging A-OKVQA dataset. We also observe consistent improvement in performance on the Science-QA, VSR, and IconQA datasets when using the proposed language guidances. The implementation of LG-VQA is publicly available at https:// github.com/declare-lab/LG-VQA.", "categories": ["cs.AI", "cs.CV"]}
+{"id": "2311.00308", "date": "2023-11-01", "title": "From Image to Language: A Critical Analysis of Visual Question Answering (VQA) Approaches, Challenges, and Opportunities", "abstract": "The multimodal task of Visual Question Answering (VQA) encompassing elements of Computer Vision (CV) and Natural Language Processing (NLP), aims to generate answers to questions on any visual input. Over time, the scope of VQA has expanded from datasets focusing on an extensive collection of natural images to datasets featuring synthetic images, video, 3D environments, and various other visual inputs. The emergence of large pre-trained networks has shifted the early VQA approaches relying on feature extraction and fusion schemes to vision language pre-training (VLP) techniques. However, there is a lack of comprehensive surveys that encompass both traditional VQA architectures and contemporary VLP-based methods. Furthermore, the VLP challenges in the lens of VQA haven't been thoroughly explored, leaving room for potential open problems to emerge. Our work presents a survey in the domain of VQA that delves into the intricacies of VQA datasets and methods over the field's history, introduces a detailed taxonomy to categorize the facets of VQA, and highlights the recent trends, challenges, and scopes for improvement. We further generalize VQA to multimodal question answering, explore tasks related to VQA, and present a set of open problems for future investigation. The work aims to navigate both beginners and experts by shedding light on the potential avenues of research and expanding the boundaries of the field.", "categories": ["cs.AI", "cs.CV"]}
+{"id": "2311.00807", "date": "2023-11-01", "title": "VQA-GEN: A Visual Question Answering Benchmark for Domain Generalization", "abstract": "Visual question answering (VQA) models are designed to demonstrate visual-textual reasoning capabilities. However, their real-world applicability is hindered by a lack of comprehensive benchmark datasets. Existing domain generalization datasets for VQA exhibit a unilateral focus on textual shifts while VQA being a multi-modal task contains shifts across both visual and textual domains. We propose VQA-GEN, the first ever multi-modal benchmark dataset for distribution shift generated through a shift induced pipeline. Experiments demonstrate VQA-GEN dataset exposes the vulnerability of existing methods to joint multi-modal distribution shifts. validating that comprehensive multi-modal shifts are critical for robust VQA generalization. Models trained on VQA-GEN exhibit improved cross-domain and in-domain performance, confirming the value of VQA-GEN. Further, we analyze the importance of each shift technique of our pipeline contributing to the generalization of the model.", "categories": ["cs.CV", "cs.LG"]}
+{"id": "2311.07306", "date": "2023-11-13", "title": "What Large Language Models Bring to Text-rich VQA?", "abstract": "Text-rich VQA, namely Visual Question Answering based on text recognition in the images, is a cross-modal task that requires both image comprehension and text recognition. In this work, we focus on investigating the advantages and bottlenecks of LLM-based approaches in addressing this problem. To address the above concern, we separate the vision and language modules, where we leverage external OCR models to recognize texts in the image and Large Language Models (LLMs) to answer the question given texts. The whole framework is training-free benefiting from the in-context ability of LLMs. This pipeline achieved superior performance compared to the majority of existing Multimodal Large Language Models (MLLM) on four text-rich VQA datasets. Besides, based on the ablation study, we find that LLM brings stronger comprehension ability and may introduce helpful knowledge for the VQA problem. The bottleneck for LLM to address text-rich VQA problems may primarily lie in visual part. We also combine the OCR module with MLLMs and pleasantly find that the combination of OCR module with MLLM also works. It's worth noting that not all MLLMs can comprehend the OCR information, which provides insights into how to train an MLLM that preserves the abilities of LLM.", "categories": ["cs.CV"]}
+{"id": "2311.11598", "date": "2023-11-20", "title": "Filling the Image Information Gap for VQA: Prompting Large Language Models to Proactively Ask Questions", "abstract": "Large Language Models (LLMs) demonstrate impressive reasoning ability and the maintenance of world knowledge not only in natural language tasks, but also in some vision-language tasks such as open-domain knowledge-based visual question answering (OK-VQA). As images are invisible to LLMs, researchers convert images to text to engage LLMs into the visual question reasoning procedure. This leads to discrepancies between images and their textual representations presented to LLMs, which consequently impedes final reasoning performance. To fill the information gap and better leverage the reasoning capability, we design a framework that enables LLMs to proactively ask relevant questions to unveil more details in the image, along with filters for refining the generated information. We validate our idea on OK-VQA and A-OKVQA. Our method continuously boosts the performance of baselines methods by an average gain of 2.15% on OK-VQA, and achieves consistent improvements across different LLMs.", "categories": ["cs.CL"]}
+{"id": "2311.17331", "date": "2023-11-29", "title": "Towards Top-Down Reasoning: An Explainable Multi-Agent Approach for Visual Question Answering", "abstract": "Recently, to comprehensively improve Vision Language Models (VLMs) for Visual Question Answering (VQA), several methods have been proposed to further reinforce the inference capabilities of VLMs to independently tackle VQA tasks rather than some methods that only utilize VLMs as aids to Large Language Models (LLMs). However, these methods ignore the rich common-sense knowledge inside the given VQA image sampled from the real world. Thus, they cannot fully use the powerful VLM for the given VQA question to achieve optimal performance. Attempt to overcome this limitation and inspired by the human top-down reasoning process, i.e., systematically exploring relevant issues to derive a comprehensive answer, this work introduces a novel, explainable multi-agent collaboration framework by leveraging the expansive knowledge of Large Language Models (LLMs) to enhance the capabilities of VLMs themselves. Specifically, our framework comprises three agents, i.e., Responder, Seeker, and Integrator, to collaboratively answer the given VQA question by seeking its relevant issues and generating the final answer in such a top-down reasoning process. The VLM-based Responder agent generates the answer candidates for the question and responds to other relevant issues. The Seeker agent, primarily based on LLM, identifies relevant issues related to the question to inform the Responder agent and constructs a Multi-View Knowledge Base (MVKB) for the given visual scene by leveraging the build-in world knowledge of LLM. The Integrator agent combines knowledge from the Seeker agent and the Responder agent to produce the final VQA answer. Extensive and comprehensive evaluations on diverse VQA datasets with a variety of VLMs demonstrate the superior performance and interpretability of our framework over the baseline method in the zero-shot setting without extra training cost.", "categories": ["cs.CV"]}
+{"id": "2312.07867", "date": "2023-12-13", "title": "BESTMVQA: A Benchmark Evaluation System for Medical Visual Question Answering", "abstract": "Medical Visual Question Answering (Med-VQA) is a very important task in healthcare industry, which answers a natural language question with a medical image. Existing VQA techniques in information systems can be directly applied to solving the task. However, they often suffer from (i) the data insufficient problem, which makes it difficult to train the state of the arts (SOTAs) for the domain-specific task, and (ii) the reproducibility problem, that many existing models have not been thoroughly evaluated in a unified experimental setup. To address these issues, this paper develops a Benchmark Evaluation SysTem for Medical Visual Question Answering, denoted by BESTMVQA. Given self-collected clinical data, our system provides a useful tool for users to automatically build Med-VQA datasets, which helps overcoming the data insufficient problem. Users also can conveniently select a wide spectrum of SOTA models from our model library to perform a comprehensive empirical study. With simple configurations, our system automatically trains and evaluates the selected models over a benchmark dataset, and reports the comprehensive results for users to develop new techniques or perform medical practice. Limitations of existing work are overcome (i) by the data generation tool, which automatically constructs new datasets from unstructured clinical data, and (ii) by evaluating SOTAs on benchmark datasets in a unified experimental setup. The demonstration video of our system can be found at https://youtu.be/QkEeFlu1x4A. Our code and data will be available soon.", "categories": ["cs.AI", "cs.CL"]}
+{"id": "2312.10251", "date": "2023-12-15", "title": "Advancing Surgical VQA with Scene Graph Knowledge", "abstract": "Modern operating room is becoming increasingly complex, requiring innovative intra-operative support systems. While the focus of surgical data science has largely been on video analysis, integrating surgical computer vision with language capabilities is emerging as a necessity. Our work aims to advance Visual Question Answering (VQA) in the surgical context with scene graph knowledge, addressing two main challenges in the current surgical VQA systems: removing question-condition bias in the surgical VQA dataset and incorporating scene-aware reasoning in the surgical VQA model design. First, we propose a Surgical Scene Graph-based dataset, SSG-QA, generated by employing segmentation and detection models on publicly available datasets. We build surgical scene graphs using spatial and action information of instruments and anatomies. These graphs are fed into a question engine, generating diverse QA pairs. Our SSG-QA dataset provides a more complex, diverse, geometrically grounded, unbiased, and surgical action-oriented dataset compared to existing surgical VQA datasets. We then propose SSG-QA-Net, a novel surgical VQA model incorporating a lightweight Scene-embedded Interaction Module (SIM), which integrates geometric scene knowledge in the VQA model design by employing cross-attention between the textual and the scene features. Our comprehensive analysis of the SSG-QA dataset shows that SSG-QA-Net outperforms existing methods across different question types and complexities. We highlight that the primary limitation in the current surgical VQA systems is the lack of scene knowledge to answer complex queries. We present a novel surgical VQA dataset and model and show that results can be significantly improved by incorporating geometric scene features in the VQA model design. The source code and the dataset will be made publicly available at: https://github.com/CAMMA-public/SSG-QA", "categories": ["cs.AI", "cs.CV"]}

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+{"id": "2401.02797", "date": "2024-01-05", "title": "PeFoMed: Parameter Efficient Fine-tuning of Multimodal Large Language Models for Medical Imaging", "abstract": "Multimodal large language models (MLLMs) represent an evolutionary expansion in the capabilities of traditional large language models, enabling them to tackle challenges that surpass the scope of purely text-based applications. It leverages the knowledge previously encoded within these language models, thereby enhancing their applicability and functionality in the reign of multimodal contexts. Recent works investigate the adaptation of MLLMs as a universal solution to address medical multi-modal problems as a generative task. In this paper, we propose a parameter efficient framework for fine-tuning MLLMs, specifically validated on medical visual question answering (Med-VQA) and medical report generation (MRG) tasks, using public benchmark datasets. We also introduce an evaluation metric using the 5-point Likert scale and its weighted average value to measure the quality of the generated reports for MRG tasks, where the scale ratings are labelled by both humans manually and the GPT-4 model. We further assess the consistency of performance metrics across traditional measures, GPT-4, and human ratings for both VQA and MRG tasks. The results indicate that semantic similarity assessments using GPT-4 align closely with human annotators and provide greater stability, yet they reveal a discrepancy when compared to conventional lexical similarity measurements. This questions the reliability of lexical similarity metrics for evaluating the performance of generative models in Med-VQA and report generation tasks. Besides, our fine-tuned model significantly outperforms GPT-4v. This indicates that without additional fine-tuning, multi-modal models like GPT-4v do not perform effectively on medical imaging tasks. The code will be available here: https://github.com/jinlHe/PeFoMed.", "categories": ["cs.AI", "cs.CL"]}
+{"id": "2401.05163", "date": "2024-01-10", "title": "MISS: A Generative Pretraining and Finetuning Approach for Med-VQA", "abstract": "Medical visual question answering (VQA) is a challenging multimodal task, where Vision-Language Pre-training (VLP) models can effectively improve the generalization performance. However, most methods in the medical field treat VQA as an answer classification task which is difficult to transfer to practical application scenarios. Additionally, due to the privacy of medical images and the expensive annotation process, large-scale medical image-text pairs datasets for pretraining are severely lacking. In this paper, we propose a large-scale MultI-task Self-Supervised learning based framework (MISS) for medical VQA tasks. Unlike existing methods, we treat medical VQA as a generative task. We unify the text encoder and multimodal encoder and align image-text features through multi-task learning. Furthermore, we propose a Transfer-and-Caption method that extends the feature space of single-modal image datasets using Large Language Models (LLMs), enabling those traditional medical vision field task data to be applied to VLP. Experiments show that our method achieves excellent results with fewer multimodal datasets and demonstrates the advantages of generative VQA models.", "categories": ["cs.AI", "cs.CV"]}
+{"id": "2401.05827", "date": "2024-01-11", "title": "Hallucination Benchmark in Medical Visual Question Answering", "abstract": "The recent success of large language and vision models (LLVMs) on vision question answering (VQA), particularly their applications in medicine (Med-VQA), has shown a great potential of realizing effective visual assistants for healthcare. However, these models are not extensively tested on the hallucination phenomenon in clinical settings. Here, we created a hallucination benchmark of medical images paired with question-answer sets and conducted a comprehensive evaluation of the state-of-the-art models. The study provides an in-depth analysis of current models' limitations and reveals the effectiveness of various prompting strategies.", "categories": ["cs.AI", "cs.CL", "cs.CV"]}
+{"id": "2401.06400", "date": "2024-01-12", "title": "Generalizing Visual Question Answering from Synthetic to Human-Written Questions via a Chain of QA with a Large Language Model", "abstract": "Visual question answering (VQA) is a task where an image is given, and a series of questions are asked about the image. To build an efficient VQA algorithm, a large amount of QA data is required which is very expensive. Generating synthetic QA pairs based on templates is a practical way to obtain data. However, VQA models trained on those data do not perform well on complex, human-written questions. To address this issue, we propose a new method called {\\it chain of QA for human-written questions} (CoQAH). CoQAH utilizes a sequence of QA interactions between a large language model and a VQA model trained on synthetic data to reason and derive logical answers for human-written questions. We tested the effectiveness of CoQAH on two types of human-written VQA datasets for 3D-rendered and chest X-ray images and found that it achieved state-of-the-art accuracy in both types of data. Notably, CoQAH outperformed general vision-language models, VQA models, and medical foundation models with no finetuning.", "categories": ["cs.CL", "cs.CV"]}
+{"id": "2401.07803", "date": "2024-01-15", "title": "Uncovering the Full Potential of Visual Grounding Methods in VQA", "abstract": "Visual Grounding (VG) methods in Visual Question Answering (VQA) attempt to improve VQA performance by strengthening a model's reliance on question-relevant visual information. The presence of such relevant information in the visual input is typically assumed in training and testing. This assumption, however, is inherently flawed when dealing with imperfect image representations common in large-scale VQA, where the information carried by visual features frequently deviates from expected ground-truth contents. As a result, training and testing of VG-methods is performed with largely inaccurate data, which obstructs proper assessment of their potential benefits. In this study, we demonstrate that current evaluation schemes for VG-methods are problematic due to the flawed assumption of availability of relevant visual information. Our experiments show that these methods can be much more effective when evaluation conditions are corrected. Code is provided on GitHub.", "categories": ["cs.CV"]}
+{"id": "2401.13081", "date": "2024-01-23", "title": "Free Form Medical Visual Question Answering in Radiology", "abstract": "Visual Question Answering (VQA) in the medical domain presents a unique, interdisciplinary challenge, combining fields such as Computer Vision, Natural Language Processing, and Knowledge Representation. Despite its importance, research in medical VQA has been scant, only gaining momentum since 2018. Addressing this gap, our research delves into the effective representation of radiology images and the joint learning of multimodal representations, surpassing existing methods. We innovatively augment the SLAKE dataset, enabling our model to respond to a more diverse array of questions, not limited to the immediate content of radiology or pathology images. Our model achieves a top-1 accuracy of 79.55\\% with a less complex architecture, demonstrating comparable performance to current state-of-the-art models. This research not only advances medical VQA but also opens avenues for practical applications in diagnostic settings.", "categories": ["cs.AI", "cs.CV"]}
+{"id": "2402.03896", "date": "2024-02-06", "title": "Multimodal Rationales for Explainable Visual Question Answering", "abstract": "Visual Question Answering (VQA) is a challenging task of predicting the answer to a question about the content of an image. Prior works directly evaluate the answering models by simply calculating the accuracy of predicted answers. However, the inner reasoning behind the predictions is disregarded in such a \"black box\" system, and we cannot ascertain the trustworthiness of the predictions. Even more concerning, in some cases, these models predict correct answers despite focusing on irrelevant visual regions or textual tokens. To develop an explainable and trustworthy answering system, we propose a novel model termed MRVQA (Multimodal Rationales for VQA), which provides visual and textual rationales to support its predicted answers. To measure the quality of generated rationales, a new metric vtS (visual-textual Similarity) score is introduced from both visual and textual perspectives. Considering the extra annotations distinct from standard VQA, MRVQA is trained and evaluated using samples synthesized from some existing datasets. Extensive experiments across three EVQA datasets demonstrate that MRVQA achieves new state-of-the-art results through additional rationale generation, enhancing the trustworthiness of the explainable VQA model. The code and the synthesized dataset are released under https://github.com/lik1996/MRVQA2025.", "categories": ["cs.CV"]}
+{"id": "2402.08966", "date": "2024-02-14", "title": "Pretraining Vision-Language Model for Difference Visual Question Answering in Longitudinal Chest X-rays", "abstract": "Difference visual question answering (diff-VQA) is a challenging task that requires answering complex questions based on differences between a pair of images. This task is particularly important in reading chest X-ray images because radiologists often compare multiple images of the same patient taken at different times to track disease progression and changes in its severity in their clinical practice. However, previous works focused on designing specific network architectures for the diff-VQA task, missing opportunities to enhance the model's performance using a pretrained vision-language model (VLM). Here, we introduce a novel VLM called PLURAL, which is pretrained on natural and longitudinal chest X-ray data for the diff-VQA task. The model is developed using a step-by-step approach, starting with being pretrained on natural images and texts, followed by being trained using longitudinal chest X-ray data. The longitudinal data consist of pairs of X-ray images, along with question-answer sets and radiologist's reports that describe the changes in lung abnormalities and diseases over time. Our experimental results show that the PLURAL model outperforms state-of-the-art methods not only in diff-VQA for longitudinal X-rays but also in conventional VQA for a single X-ray image. Through extensive experiments, we demonstrate the effectiveness of the proposed VLM architecture and pretraining method in improving the model's performance.", "categories": ["cs.CL", "cs.CV"]}
+{"id": "2402.09181", "date": "2024-02-14", "title": "OmniMedVQA: A New Large-Scale Comprehensive Evaluation Benchmark for Medical LVLM", "abstract": "Large Vision-Language Models (LVLMs) have demonstrated remarkable capabilities in various multimodal tasks. However, their potential in the medical domain remains largely unexplored. A significant challenge arises from the scarcity of diverse medical images spanning various modalities and anatomical regions, which is essential in real-world medical applications. To solve this problem, in this paper, we introduce OmniMedVQA, a novel comprehensive medical Visual Question Answering (VQA) benchmark. This benchmark is collected from 73 different medical datasets, including 12 different modalities and covering more than 20 distinct anatomical regions. Importantly, all images in this benchmark are sourced from authentic medical scenarios, ensuring alignment with the requirements of the medical field and suitability for evaluating LVLMs. Through our extensive experiments, we have found that existing LVLMs struggle to address these medical VQA problems effectively. Moreover, what surprises us is that medical-specialized LVLMs even exhibit inferior performance to those general-domain models, calling for a more versatile and robust LVLM in the biomedical field. The evaluation results not only reveal the current limitations of LVLM in understanding real medical images but also highlight our dataset's significance. Our code with dataset are available at https://github.com/OpenGVLab/Multi-Modality-Arena.", "categories": ["cs.CV"]}
+{"id": "2402.09677", "date": "2024-02-15", "title": "Prompt-based Personalized Federated Learning for Medical Visual Question Answering", "abstract": "We present a novel prompt-based personalized federated learning (pFL) method to address data heterogeneity and privacy concerns in traditional medical visual question answering (VQA) methods. Specifically, we regard medical datasets from different organs as clients and use pFL to train personalized transformer-based VQA models for each client. To address the high computational complexity of client-to-client communication in previous pFL methods, we propose a succinct information sharing system by introducing prompts that are small learnable parameters. In addition, the proposed method introduces a reliability parameter to prevent the negative effects of low performance and irrelevant clients. Finally, extensive evaluations on various heterogeneous medical datasets attest to the effectiveness of our proposed method.", "categories": ["cs.CV"]}
+{"id": "2402.11058", "date": "2024-02-16", "title": "II-MMR: Identifying and Improving Multi-modal Multi-hop Reasoning in Visual Question Answering", "abstract": "Visual Question Answering (VQA) often involves diverse reasoning scenarios across Vision and Language (V&L). Most prior VQA studies, however, have merely focused on assessing the model's overall accuracy without evaluating it on different reasoning cases. Furthermore, some recent works observe that conventional Chain-of-Thought (CoT) prompting fails to generate effective reasoning for VQA, especially for complex scenarios requiring multi-hop reasoning. In this paper, we propose II-MMR, a novel idea to identify and improve multi-modal multi-hop reasoning in VQA. In specific, II-MMR takes a VQA question with an image and finds a reasoning path to reach its answer using two novel language promptings: (i) answer prediction-guided CoT prompt, or (ii) knowledge triplet-guided prompt. II-MMR then analyzes this path to identify different reasoning cases in current VQA benchmarks by estimating how many hops and what types (i.e., visual or beyond-visual) of reasoning are required to answer the question. On popular benchmarks including GQA and A-OKVQA, II-MMR observes that most of their VQA questions are easy to answer, simply demanding \"single-hop\" reasoning, whereas only a few questions require \"multi-hop\" reasoning. Moreover, while the recent V&L model struggles with such complex multi-hop reasoning questions even using the traditional CoT method, II-MMR shows its effectiveness across all reasoning cases in both zero-shot and fine-tuning settings.", "categories": ["cs.CL", "cs.CV"]}
+{"id": "2402.15002", "date": "2024-02-22", "title": "CommVQA: Situating Visual Question Answering in Communicative Contexts", "abstract": "Current visual question answering (VQA) models tend to be trained and evaluated on image-question pairs in isolation. However, the questions people ask are dependent on their informational needs and prior knowledge about the image content. To evaluate how situating images within naturalistic contexts shapes visual questions, we introduce CommVQA, a VQA dataset consisting of images, image descriptions, real-world communicative scenarios where the image might appear (e.g., a travel website), and follow-up questions and answers conditioned on the scenario and description. CommVQA, which contains 1000 images and 8,949 question-answer pairs, poses a challenge for current models. Error analyses and a human-subjects study suggest that generated answers still contain high rates of hallucinations, fail to fittingly address unanswerable questions, and don't suitably reflect contextual information. Overall, we show that access to contextual information is essential for solving CommVQA, leading to the highest performing VQA model and highlighting the relevance of situating systems within communicative scenarios.", "categories": ["cs.CL", "cs.CV"]}
+{"id": "2403.02469", "date": "2024-03-04", "title": "Vision-Language Models for Medical Report Generation and Visual Question Answering: A Review", "abstract": "Medical vision-language models (VLMs) combine computer vision (CV) and natural language processing (NLP) to analyze visual and textual medical data. Our paper reviews recent advancements in developing VLMs specialized for healthcare, focusing on models designed for medical report generation and visual question answering (VQA). We provide background on NLP and CV, explaining how techniques from both fields are integrated into VLMs to enable learning from multimodal data. Key areas we address include the exploration of medical vision-language datasets, in-depth analyses of architectures and pre-training strategies employed in recent noteworthy medical VLMs, and comprehensive discussion on evaluation metrics for assessing VLMs' performance in medical report generation and VQA. We also highlight current challenges and propose future directions, including enhancing clinical validity and addressing patient privacy concerns. Overall, our review summarizes recent progress in developing VLMs to harness multimodal medical data for improved healthcare applications.", "categories": ["cs.CV", "cs.LG"]}
+{"id": "2403.02707", "date": "2024-03-05", "title": "Enhancing Generalization in Medical Visual Question Answering Tasks via Gradient-Guided Model Perturbation", "abstract": "Leveraging pre-trained visual language models has become a widely adopted approach for improving performance in downstream visual question answering (VQA) applications. However, in the specialized field of medical VQA, the scarcity of available data poses a significant barrier to achieving reliable model generalization. Numerous methods have been proposed to enhance model generalization, addressing the issue from data-centric and model-centric perspectives. Data augmentation techniques are commonly employed to enrich the dataset, while various regularization approaches aim to prevent model overfitting, especially when training on limited data samples. In this paper, we introduce a method that incorporates gradient-guided parameter perturbations to the visual encoder of the multimodality model during both pre-training and fine-tuning phases, to improve model generalization for downstream medical VQA tasks. The small perturbation is adaptively generated by aligning with the direction of the moving average gradient in the optimization landscape, which is opposite to the directions of the optimizer's historical updates. It is subsequently injected into the model's visual encoder. The results show that, even with a significantly smaller pre-training image caption dataset, our approach achieves competitive outcomes on both VQA-RAD and SLAKE datasets.", "categories": ["cs.CV"]}
+{"id": "2403.15456", "date": "2024-03-19", "title": "WoLF: Wide-scope Large Language Model Framework for CXR Understanding", "abstract": "Significant methodological strides have been made toward Chest X-ray (CXR) understanding via modern vision-language models (VLMs), demonstrating impressive Visual Question Answering (VQA) and CXR report generation abilities. However, existing CXR understanding frameworks still possess several procedural caveats. (1) Previous methods solely use CXR reports, which are insufficient for comprehensive Visual Question Answering (VQA), especially when additional health-related data like medication history and prior diagnoses are needed. (2) Previous methods use raw CXR reports, which are often arbitrarily structured. While modern language models can understand various text formats, restructuring reports for clearer, organized anatomy-based information could enhance their usefulness. (3) Current evaluation methods for CXR-VQA primarily emphasize linguistic correctness, lacking the capability to offer nuanced assessments of the generated answers. In this work, to address the aforementioned caveats, we introduce WoLF, a Wide-scope Large Language Model Framework for CXR understanding. To resolve (1), we capture multi-faceted records of patients, which are utilized for accurate diagnoses in real-world clinical scenarios. Specifically, we adopt the Electronic Health Records (EHR) to generate instruction-following data suited for CXR understanding. Regarding (2), we enhance report generation performance by decoupling knowledge in CXR reports based on anatomical structure even within the attention step via masked attention. To address (3), we introduce an AI-evaluation protocol optimized for assessing the capabilities of LLM. Through extensive experimental validations, WoLF demonstrates superior performance over other models on MIMIC-CXR in the AI-evaluation arena about VQA (up to +9.47%p mean score) and by metrics about report generation (+7.3%p BLEU-1).", "categories": ["cs.AI", "cs.CL"]}
+{"id": "2405.10948", "date": "2024-03-22", "title": "Surgical-LVLM: Learning to Adapt Large Vision-Language Model for Grounded Visual Question Answering in Robotic Surgery", "abstract": "Recent advancements in Surgical Visual Question Answering (Surgical-VQA) and related region grounding have shown great promise for robotic and medical applications, addressing the critical need for automated methods in personalized surgical mentorship. However, existing models primarily provide simple structured answers and struggle with complex scenarios due to their limited capability in recognizing long-range dependencies and aligning multimodal information. In this paper, we introduce Surgical-LVLM, a novel personalized large vision-language model tailored for complex surgical scenarios. Leveraging the pre-trained large vision-language model and specialized Visual Perception LoRA (VP-LoRA) blocks, our model excels in understanding complex visual-language tasks within surgical contexts. In addressing the visual grounding task, we propose the Token-Interaction (TIT) module, which strengthens the interaction between the grounding module and the language responses of the Large Visual Language Model (LVLM) after projecting them into the latent space. We demonstrate the effectiveness of Surgical-LVLM on several benchmarks, including EndoVis-17-VQLA, EndoVis-18-VQLA, and a newly introduced EndoVis Conversations dataset, which sets new performance standards. Our work contributes to advancing the field of automated surgical mentorship by providing a context-aware solution.", "categories": ["cs.AI", "cs.CV"]}
+{"id": "2404.05465", "date": "2024-04-08", "title": "HAMMR: HierArchical MultiModal React agents for generic VQA", "abstract": "Combining Large Language Models (LLMs) with external specialized tools (LLMs+tools) is a recent paradigm to solve multimodal tasks such as Visual Question Answering (VQA). While this approach was demonstrated to work well when optimized and evaluated for each individual benchmark, in practice it is crucial for the next generation of real-world AI systems to handle a broad range of multimodal problems. Therefore we pose the VQA problem from a unified perspective and evaluate a single system on a varied suite of VQA tasks including counting, spatial reasoning, OCR-based reasoning, visual pointing, external knowledge, and more. In this setting, we demonstrate that naively applying the LLM+tools approach using the combined set of all tools leads to poor results. This motivates us to introduce HAMMR: HierArchical MultiModal React. We start from a multimodal ReAct-based system and make it hierarchical by enabling our HAMMR agents to call upon other specialized agents. This enhances the compositionality of the LLM+tools approach, which we show to be critical for obtaining high accuracy on generic VQA. Concretely, on our generic VQA suite, HAMMR outperforms the naive LLM+tools approach by 19.5%. Additionally, HAMMR achieves state-of-the-art results on this task, outperforming the generic standalone PaLI-X VQA model by 5.0%.", "categories": ["cs.CV", "cs.LG"]}
+{"id": "2404.07622", "date": "2024-04-11", "title": "Language Models Meet Anomaly Detection for Better Interpretability and Generalizability", "abstract": "This research explores the integration of language models and unsupervised anomaly detection in medical imaging, addressing two key questions: (1) Can language models enhance the interpretability of anomaly detection maps? and (2) Can anomaly maps improve the generalizability of language models in open-set anomaly detection tasks? To investigate these questions, we introduce a new dataset for multi-image visual question-answering on brain magnetic resonance images encompassing multiple conditions. We propose KQ-Former (Knowledge Querying Transformer), which is designed to optimally align visual and textual information in limited-sample contexts. Our model achieves a 60.81% accuracy on closed questions, covering disease classification and severity across 15 different classes. For open questions, KQ-Former demonstrates a 70% improvement over the baseline with a BLEU-4 score of 0.41, and achieves the highest entailment ratios (up to 71.9%) and lowest contradiction ratios (down to 10.0%) among various natural language inference models. Furthermore, integrating anomaly maps results in an 18% accuracy increase in detecting open-set anomalies, thereby enhancing the language model's generalizability to previously unseen medical conditions. The code and dataset are available at https://github.com/compai-lab/miccai-2024-junli?tab=readme-ov-file", "categories": ["cs.CL", "cs.CV"]}
+{"id": "2404.08589", "date": "2024-04-12", "title": "Enhancing Visual Question Answering through Question-Driven Image Captions as Prompts", "abstract": "Visual question answering (VQA) is known as an AI-complete task as it requires understanding, reasoning, and inferring about the vision and the language content. Over the past few years, numerous neural architectures have been suggested for the VQA problem. However, achieving success in zero-shot VQA remains a challenge due to its requirement for advanced generalization and reasoning skills. This study explores the impact of incorporating image captioning as an intermediary process within the VQA pipeline. Specifically, we explore the efficacy of utilizing image captions instead of images and leveraging large language models (LLMs) to establish a zero-shot setting. Since image captioning is the most crucial step in this process, we compare the impact of state-of-the-art image captioning models on VQA performance across various question types in terms of structure and semantics. We propose a straightforward and efficient question-driven image captioning approach within this pipeline to transfer contextual information into the question-answering (QA) model. This method involves extracting keywords from the question, generating a caption for each image-question pair using the keywords, and incorporating the question-driven caption into the LLM prompt. We evaluate the efficacy of using general-purpose and question-driven image captions in the VQA pipeline. Our study highlights the potential of employing image captions and harnessing the capabilities of LLMs to achieve competitive performance on GQA under the zero-shot setting. Our code is available at \\url{https://github.com/ovguyo/captions-in-VQA}.", "categories": ["cs.AI", "cs.CV"]}
+{"id": "2404.10237", "date": "2024-04-16", "title": "Med-MoE: Mixture of Domain-Specific Experts for Lightweight Medical Vision-Language Models", "abstract": "Recent advancements in general-purpose or domain-specific multimodal large language models (LLMs) have witnessed remarkable progress for medical decision-making. However, they are designated for specific classification or generative tasks, and require model training or finetuning on large-scale datasets with sizeable parameters and tremendous computing, hindering their clinical utility across diverse resource-constrained scenarios in practice. In this paper, we propose a novel and lightweight framework Med-MoE (Mixture-of-Experts) that tackles both discriminative and generative multimodal medical tasks. The learning of Med-MoE consists of three steps: multimodal medical alignment, instruction tuning and routing, and domain-specific MoE tuning. After aligning multimodal medical images with LLM tokens, we then enable the model for different multimodal medical tasks with instruction tuning, together with a trainable router tailored for expert selection across input modalities. Finally, the model is tuned by integrating the router with multiple domain-specific experts, which are selectively activated and further empowered by meta expert. Comprehensive experiments on both open- and close-end medical question answering (Med-VQA) and image classification tasks across datasets such as VQA-RAD, SLAKE and Path-VQA demonstrate that our model can achieve performance superior to or on par with state-of-the-art baselines, while only requiring approximately 30\\%-50\\% of activated model parameters. Extensive analysis and ablations corroborate the effectiveness and practical utility of our method.", "categories": ["cs.CL", "cs.CV"]}
+{"id": "2404.10652", "date": "2024-04-16", "title": "ViTextVQA: A Large-Scale Visual Question Answering Dataset and a Novel Multimodal Feature Fusion Method for Vietnamese Text Comprehension in Images", "abstract": "Visual Question Answering (VQA) is a challenging task that requires the joint understanding of natural language and visual content. While early research primarily focused on recognizing objects and scene context, it often overlooked scene text-an essential source of explicit semantic information. This paper introduces \\textbf{ViTextVQA} (\\textbf{Vi}etnamese \\textbf{Text}-based \\textbf{V}isual \\textbf{Q}uestion \\textbf{A}nswering), the first large-scale Vietnamese dataset specializing in text-based VQA. The dataset contains \\textbf{over 16,000} images and \\textbf{over 50,000} question-answer pairs. To tackle this task efficiently, \\textbf{ViTextBLIP-2} (Vietnamese Text-based Bootstrapped Language-Image Model via Fine-tuning) is proposed, a novel multimodal feature fusion method designed to optimize Vietnamese text-based VQA. Experiments with state-of-the-art models highlight the importance of token ordering in OCR text for answer generation, leading to significant performance improvements. The ViTextVQA dataset is publicly available for research purposes.", "categories": ["cs.CL"]}
+{"id": "2404.12372", "date": "2024-04-18", "title": "MedThink: Explaining Medical Visual Question Answering via Multimodal Decision-Making Rationale", "abstract": "Medical Visual Question Answering (MedVQA), which offers language responses to image-based medical inquiries, represents a challenging task and significant advancement in healthcare. It assists medical experts to swiftly interpret medical images, thereby enabling faster and more accurate diagnoses. However, the model interpretability and transparency of existing MedVQA solutions are often limited, posing challenges in understanding their decision-making processes. To address this issue, we devise a semi-automated annotation process to streamline data preparation and build new benchmark MedVQA datasets R-RAD, R-SLAKE and R-Path. These datasets provide intermediate medical decision-making rationales generated by multimodal large language models and human annotations for question-answering pairs in existing MedVQA datasets, i.e., VQA-RAD, SLAKE and PathVQA. Moreover, we design a novel framework, MedThink, which finetunes lightweight pretrained generative models by incorporating medical decision-making rationales. MedThink includes three distinct strategies to generate decision outcomes and corresponding rationales, thereby clearly showcasing the medical decision-making process during reasoning. Our comprehensive experiments show that our method achieves an accuracy of 83.5% on R-RAD, 86.3% on R-SLAKE and 87.2% on R-Path. These results significantly exceed those of existing state-of-the-art models with comparable parameters. Datasets and code will be released.", "categories": ["cs.CV"]}
+{"id": "2404.13039", "date": "2024-04-19", "title": "LaPA: Latent Prompt Assist Model For Medical Visual Question Answering", "abstract": "Medical visual question answering (Med-VQA) aims to automate the prediction of correct answers for medical images and questions, thereby assisting physicians in reducing repetitive tasks and alleviating their workload. Existing approaches primarily focus on pre-training models using additional and comprehensive datasets, followed by fine-tuning to enhance performance in downstream tasks. However, there is also significant value in exploring existing models to extract clinically relevant information. In this paper, we propose the Latent Prompt Assist model (LaPA) for medical visual question answering. Firstly, we design a latent prompt generation module to generate the latent prompt with the constraint of the target answer. Subsequently, we propose a multi-modal fusion block with latent prompt fusion module that utilizes the latent prompt to extract clinical-relevant information from uni-modal and multi-modal features. Additionally, we introduce a prior knowledge fusion module to integrate the relationship between diseases and organs with the clinical-relevant information. Finally, we combine the final integrated information with image-language cross-modal information to predict the final answers. Experimental results on three publicly available Med-VQA datasets demonstrate that LaPA outperforms the state-of-the-art model ARL, achieving improvements of 1.83%, 0.63%, and 1.80% on VQA-RAD, SLAKE, and VQA-2019, respectively. The code is publicly available at https://github.com/GaryGuTC/LaPA_model.", "categories": ["cs.CL", "cs.CV"]}
+{"id": "2404.14567", "date": "2024-04-22", "title": "WangLab at MEDIQA-M3G 2024: Multimodal Medical Answer Generation using Large Language Models", "abstract": "This paper outlines our submission to the MEDIQA2024 Multilingual and Multimodal Medical Answer Generation (M3G) shared task. We report results for two standalone solutions under the English category of the task, the first involving two consecutive API calls to the Claude 3 Opus API and the second involving training an image-disease label joint embedding in the style of CLIP for image classification. These two solutions scored 1st and 2nd place respectively on the competition leaderboard, substantially outperforming the next best solution. Additionally, we discuss insights gained from post-competition experiments. While the performance of these two solutions have significant room for improvement due to the difficulty of the shared task and the challenging nature of medical visual question answering in general, we identify the multi-stage LLM approach and the CLIP image classification approach as promising avenues for further investigation.", "categories": ["cs.CL"]}
+{"id": "2404.16192", "date": "2024-04-24", "title": "Fusion of Domain-Adapted Vision and Language Models for Medical Visual Question Answering", "abstract": "Vision-language models, while effective in general domains and showing strong performance in diverse multi-modal applications like visual question-answering (VQA), struggle to maintain the same level of effectiveness in more specialized domains, e.g., medical. We propose a medical vision-language model that integrates large vision and language models adapted for the medical domain. This model goes through three stages of parameter-efficient training using three separate biomedical and radiology multi-modal visual and text datasets. The proposed model achieves state-of-the-art performance on the SLAKE 1.0 medical VQA (MedVQA) dataset with an overall accuracy of 87.5% and demonstrates strong performance on another MedVQA dataset, VQA-RAD, achieving an overall accuracy of 73.2%.", "categories": ["cs.CL", "cs.CV"]}
+{"id": "2405.01583", "date": "2024-04-27", "title": "MediFact at MEDIQA-M3G 2024: Medical Question Answering in Dermatology with Multimodal Learning", "abstract": "The MEDIQA-M3G 2024 challenge necessitates novel solutions for Multilingual & Multimodal Medical Answer Generation in dermatology (wai Yim et al., 2024a). This paper addresses the limitations of traditional methods by proposing a weakly supervised learning approach for open-ended medical question-answering (QA). Our system leverages readily available MEDIQA-M3G images via a VGG16-CNN-SVM model, enabling multilingual (English, Chinese, Spanish) learning of informative skin condition representations. Using pre-trained QA models, we further bridge the gap between visual and textual information through multimodal fusion. This approach tackles complex, open-ended questions even without predefined answer choices. We empower the generation of comprehensive answers by feeding the ViT-CLIP model with multiple responses alongside images. This work advances medical QA research, paving the way for clinical decision support systems and ultimately improving healthcare delivery.", "categories": ["cs.AI", "cs.CL", "cs.CV", "cs.LG"]}
+{"id": "2404.19024", "date": "2024-04-29", "title": "Multi-Page Document Visual Question Answering using Self-Attention Scoring Mechanism", "abstract": "Documents are 2-dimensional carriers of written communication, and as such their interpretation requires a multi-modal approach where textual and visual information are efficiently combined. Document Visual Question Answering (Document VQA), due to this multi-modal nature, has garnered significant interest from both the document understanding and natural language processing communities. The state-of-the-art single-page Document VQA methods show impressive performance, yet in multi-page scenarios, these methods struggle. They have to concatenate all pages into one large page for processing, demanding substantial GPU resources, even for evaluation. In this work, we propose a novel method and efficient training strategy for multi-page Document VQA tasks. In particular, we employ a visual-only document representation, leveraging the encoder from a document understanding model, Pix2Struct. Our approach utilizes a self-attention scoring mechanism to generate relevance scores for each document page, enabling the retrieval of pertinent pages. This adaptation allows us to extend single-page Document VQA models to multi-page scenarios without constraints on the number of pages during evaluation, all with minimal demand for GPU resources. Our extensive experiments demonstrate not only achieving state-of-the-art performance without the need for Optical Character Recognition (OCR), but also sustained performance in scenarios extending to documents of nearly 800 pages compared to a maximum of 20 pages in the MP-DocVQA dataset. Our code is publicly available at \\url{https://github.com/leitro/SelfAttnScoring-MPDocVQA}.", "categories": ["cs.CV"]}
+{"id": "2405.11640", "date": "2024-05-19", "title": "Inquire, Interact, and Integrate: A Proactive Agent Collaborative Framework for Zero-Shot Multimodal Medical Reasoning", "abstract": "The adoption of large language models (LLMs) in healthcare has attracted significant research interest. However, their performance in healthcare remains under-investigated and potentially limited, due to i) they lack rich domain-specific knowledge and medical reasoning skills; and ii) most state-of-the-art LLMs are unimodal, text-only models that cannot directly process multimodal inputs. To this end, we propose a multimodal medical collaborative reasoning framework \\textbf{MultiMedRes}, which incorporates a learner agent to proactively gain essential information from domain-specific expert models, to solve medical multimodal reasoning problems. Our method includes three steps: i) \\textbf{Inquire}: The learner agent first decomposes given complex medical reasoning problems into multiple domain-specific sub-problems; ii) \\textbf{Interact}: The agent then interacts with domain-specific expert models by repeating the ``ask-answer'' process to progressively obtain different domain-specific knowledge; iii) \\textbf{Integrate}: The agent finally integrates all the acquired domain-specific knowledge to accurately address the medical reasoning problem. We validate the effectiveness of our method on the task of difference visual question answering for X-ray images. The experiments demonstrate that our zero-shot prediction achieves state-of-the-art performance, and even outperforms the fully supervised methods. Besides, our approach can be incorporated into various LLMs and multimodal LLMs to significantly boost their performance.", "categories": ["cs.AI", "cs.CL", "cs.CV"]}
+{"id": "2405.13949", "date": "2024-05-22", "title": "PitVQA: Image-grounded Text Embedding LLM for Visual Question Answering in Pituitary Surgery", "abstract": "Visual Question Answering (VQA) within the surgical domain, utilizing Large Language Models (LLMs), offers a distinct opportunity to improve intra-operative decision-making and facilitate intuitive surgeon-AI interaction. However, the development of LLMs for surgical VQA is hindered by the scarcity of diverse and extensive datasets with complex reasoning tasks. Moreover, contextual fusion of the image and text modalities remains an open research challenge due to the inherent differences between these two types of information and the complexity involved in aligning them. This paper introduces PitVQA, a novel dataset specifically designed for VQA in endonasal pituitary surgery and PitVQA-Net, an adaptation of the GPT2 with a novel image-grounded text embedding for surgical VQA. PitVQA comprises 25 procedural videos and a rich collection of question-answer pairs spanning crucial surgical aspects such as phase and step recognition, context understanding, tool detection and localization, and tool-tissue interactions. PitVQA-Net consists of a novel image-grounded text embedding that projects image and text features into a shared embedding space and GPT2 Backbone with an excitation block classification head to generate contextually relevant answers within the complex domain of endonasal pituitary surgery. Our image-grounded text embedding leverages joint embedding, cross-attention and contextual representation to understand the contextual relationship between questions and surgical images. We demonstrate the effectiveness of PitVQA-Net on both the PitVQA and the publicly available EndoVis18-VQA dataset, achieving improvements in balanced accuracy of 8% and 9% over the most recent baselines, respectively. Our code and dataset is available at https://github.com/mobarakol/PitVQA.", "categories": ["cs.CV"]}
+{"id": "2405.19567", "date": "2024-05-29", "title": "Dr-LLaVA: Visual Instruction Tuning with Symbolic Clinical Grounding", "abstract": "Vision-Language Models (VLM) can support clinicians by analyzing medical images and engaging in natural language interactions to assist in diagnostic and treatment tasks. However, VLMs often exhibit \"hallucinogenic\" behavior, generating textual outputs not grounded in contextual multimodal information. This challenge is particularly pronounced in the medical domain, where we do not only require VLM outputs to be accurate in single interactions but also to be consistent with clinical reasoning and diagnostic pathways throughout multi-turn conversations. For this purpose, we propose a new alignment algorithm that uses symbolic representations of clinical reasoning to ground VLMs in medical knowledge. These representations are utilized to (i) generate GPT-4-guided visual instruction tuning data at scale, simulating clinician-VLM conversations with demonstrations of clinical reasoning, and (ii) create an automatic reward function that evaluates the clinical validity of VLM generations throughout clinician-VLM interactions. Our algorithm eliminates the need for human involvement in training data generation or reward model construction, reducing costs compared to standard reinforcement learning with human feedback (RLHF). We apply our alignment algorithm to develop Dr-LLaVA, a conversational VLM finetuned for analyzing bone marrow pathology slides, demonstrating strong performance in multi-turn medical conversations.", "categories": ["cs.AI", "cs.CL", "cs.CV", "cs.LG"]}
+{"id": "2405.20421", "date": "2024-05-30", "title": "Worse than Random? An Embarrassingly Simple Probing Evaluation of Large Multimodal Models in Medical VQA", "abstract": "Large Multimodal Models (LMMs) have shown remarkable progress in medical Visual Question Answering (Med-VQA), achieving high accuracy on existing benchmarks. However, their reliability under robust evaluation is questionable. This study reveals that when subjected to simple probing evaluation, state-of-the-art models perform worse than random guessing on medical diagnosis questions. To address this critical evaluation problem, we introduce the Probing Evaluation for Medical Diagnosis (ProbMed) dataset to rigorously assess LMM performance in medical imaging through probing evaluation and procedural diagnosis. Particularly, probing evaluation features pairing original questions with negation questions with hallucinated attributes, while procedural diagnosis requires reasoning across various diagnostic dimensions for each image, including modality recognition, organ identification, clinical findings, abnormalities, and positional grounding. Our evaluation reveals that top-performing models like GPT-4o, GPT-4V, and Gemini Pro perform worse than random guessing on specialized diagnostic questions, indicating significant limitations in handling fine-grained medical inquiries. Besides, models like LLaVA-Med struggle even with more general questions, and results from CheXagent demonstrate the transferability of expertise across different modalities of the same organ, showing that specialized domain knowledge is still crucial for improving performance. This study underscores the urgent need for more robust evaluation to ensure the reliability of LMMs in critical fields like medical diagnosis, and current LMMs are still far from applicable to those fields.", "categories": ["cs.AI"]}
+{"id": "2406.02331", "date": "2024-06-04", "title": "Translation Deserves Better: Analyzing Translation Artifacts in Cross-lingual Visual Question Answering", "abstract": "Building a reliable visual question answering~(VQA) system across different languages is a challenging problem, primarily due to the lack of abundant samples for training. To address this challenge, recent studies have employed machine translation systems for the cross-lingual VQA task. This involves translating the evaluation samples into a source language (usually English) and using monolingual models (i.e., translate-test). However, our analysis reveals that translated texts contain unique characteristics distinct from human-written ones, referred to as translation artifacts. We find that these artifacts can significantly affect the models, confirmed by extensive experiments across diverse models, languages, and translation processes. In light of this, we present a simple data augmentation strategy that can alleviate the adverse impacts of translation artifacts.", "categories": ["cs.CL"]}
+{"id": "2406.04941", "date": "2024-06-07", "title": "TCMD: A Traditional Chinese Medicine QA Dataset for Evaluating Large Language Models", "abstract": "The recently unprecedented advancements in Large Language Models (LLMs) have propelled the medical community by establishing advanced medical-domain models. However, due to the limited collection of medical datasets, there are only a few comprehensive benchmarks available to gauge progress in this area. In this paper, we introduce a new medical question-answering (QA) dataset that contains massive manual instruction for solving Traditional Chinese Medicine examination tasks, called TCMD. Specifically, our TCMD collects massive questions across diverse domains with their annotated medical subjects and thus supports us in comprehensively assessing the capability of LLMs in the TCM domain. Extensive evaluation of various general LLMs and medical-domain-specific LLMs is conducted. Moreover, we also analyze the robustness of current LLMs in solving TCM QA tasks by introducing randomness. The inconsistency of the experimental results also reveals the shortcomings of current LLMs in solving QA tasks. We also expect that our dataset can further facilitate the development of LLMs in the TCM area.", "categories": ["cs.CL"]}
+{"id": "2406.05845", "date": "2024-06-09", "title": "MedREQAL: Examining Medical Knowledge Recall of Large Language Models via Question Answering", "abstract": "In recent years, Large Language Models (LLMs) have demonstrated an impressive ability to encode knowledge during pre-training on large text corpora. They can leverage this knowledge for downstream tasks like question answering (QA), even in complex areas involving health topics. Considering their high potential for facilitating clinical work in the future, understanding the quality of encoded medical knowledge and its recall in LLMs is an important step forward. In this study, we examine the capability of LLMs to exhibit medical knowledge recall by constructing a novel dataset derived from systematic reviews -- studies synthesizing evidence-based answers for specific medical questions. Through experiments on the new MedREQAL dataset, comprising question-answer pairs extracted from rigorous systematic reviews, we assess six LLMs, such as GPT and Mixtral, analyzing their classification and generation performance. Our experimental insights into LLM performance on the novel biomedical QA dataset reveal the still challenging nature of this task.", "categories": ["cs.CL"]}
+{"id": "2406.05967", "date": "2024-06-10", "title": "CVQA: Culturally-diverse Multilingual Visual Question Answering Benchmark", "abstract": "Visual Question Answering (VQA) is an important task in multimodal AI, and it is often used to test the ability of vision-language models to understand and reason on knowledge present in both visual and textual data. However, most of the current VQA models use datasets that are primarily focused on English and a few major world languages, with images that are typically Western-centric. While recent efforts have tried to increase the number of languages covered on VQA datasets, they still lack diversity in low-resource languages. More importantly, although these datasets often extend their linguistic range via translation or some other approaches, they usually keep images the same, resulting in narrow cultural representation. To address these limitations, we construct CVQA, a new Culturally-diverse multilingual Visual Question Answering benchmark, designed to cover a rich set of languages and cultures, where we engage native speakers and cultural experts in the data collection process. As a result, CVQA includes culturally-driven images and questions from across 30 countries on four continents, covering 31 languages with 13 scripts, providing a total of 10k questions. We then benchmark several Multimodal Large Language Models (MLLMs) on CVQA, and show that the dataset is challenging for the current state-of-the-art models. This benchmark can serve as a probing evaluation suite for assessing the cultural capability and bias of multimodal models and hopefully encourage more research efforts toward increasing cultural awareness and linguistic diversity in this field.", "categories": ["cs.AI", "cs.CL", "cs.CV", "cs.LG"]}
+{"id": "2406.09454", "date": "2024-06-12", "title": "Advancing High Resolution Vision-Language Models in Biomedicine", "abstract": "Multi-modal learning has significantly advanced generative AI, especially in vision-language modeling. Innovations like GPT-4V and open-source projects such as LLaVA have enabled robust conversational agents capable of zero-shot task completions. However, applying these technologies in the biomedical field presents unique challenges. Recent initiatives like LLaVA-Med have started to adapt instruction-tuning for biomedical contexts using large datasets such as PMC-15M. Our research offers three key contributions: (i) we present a new instruct dataset enriched with medical image-text pairs from Claude3-Opus and LLaMA3 70B, (ii) we propose a novel image encoding strategy using hierarchical representations to improve fine-grained biomedical visual comprehension, and (iii) we develop the Llama3-Med model, which achieves state-of-the-art zero-shot performance on biomedical visual question answering benchmarks, with an average performance improvement of over 10% compared to previous methods. These advancements provide more accurate and reliable tools for medical professionals, bridging gaps in current multi-modal conversational assistants and promoting further innovations in medical AI.", "categories": ["cs.AI", "cs.CL", "cs.CV"]}
+{"id": "2406.09203", "date": "2024-06-13", "title": "Optimizing Visual Question Answering Models for Driving: Bridging the Gap Between Human and Machine Attention Patterns", "abstract": "Visual Question Answering (VQA) models play a critical role in enhancing the perception capabilities of autonomous driving systems by allowing vehicles to analyze visual inputs alongside textual queries, fostering natural interaction and trust between the vehicle and its occupants or other road users. This study investigates the attention patterns of humans compared to a VQA model when answering driving-related questions, revealing disparities in the objects observed. We propose an approach integrating filters to optimize the model's attention mechanisms, prioritizing relevant objects and improving accuracy. Utilizing the LXMERT model for a case study, we compare attention patterns of the pre-trained and Filter Integrated models, alongside human answers using images from the NuImages dataset, gaining insights into feature prioritization. We evaluated the models using a Subjective scoring framework which shows that the integration of the feature encoder filter has enhanced the performance of the VQA model by refining its attention mechanisms.", "categories": ["cs.CV"]}
+{"id": "2406.10185", "date": "2024-06-14", "title": "Detecting and Evaluating Medical Hallucinations in Large Vision Language Models", "abstract": "Large Vision Language Models (LVLMs) are increasingly integral to healthcare applications, including medical visual question answering and imaging report generation. While these models inherit the robust capabilities of foundational Large Language Models (LLMs), they also inherit susceptibility to hallucinations-a significant concern in high-stakes medical contexts where the margin for error is minimal. However, currently, there are no dedicated methods or benchmarks for hallucination detection and evaluation in the medical field. To bridge this gap, we introduce Med-HallMark, the first benchmark specifically designed for hallucination detection and evaluation within the medical multimodal domain. This benchmark provides multi-tasking hallucination support, multifaceted hallucination data, and hierarchical hallucination categorization. Furthermore, we propose the MediHall Score, a new medical evaluative metric designed to assess LVLMs' hallucinations through a hierarchical scoring system that considers the severity and type of hallucination, thereby enabling a granular assessment of potential clinical impacts. We also present MediHallDetector, a novel Medical LVLM engineered for precise hallucination detection, which employs multitask training for hallucination detection. Through extensive experimental evaluations, we establish baselines for popular LVLMs using our benchmark. The findings indicate that MediHall Score provides a more nuanced understanding of hallucination impacts compared to traditional metrics and demonstrate the enhanced performance of MediHallDetector. We hope this work can significantly improve the reliability of LVLMs in medical applications. All resources of this work have been released at https://github.com/ydk122024/Med-HallMark.", "categories": ["cs.CV"]}
+{"id": "2406.12036", "date": "2024-06-17", "title": "MedCalc-Bench: Evaluating Large Language Models for Medical Calculations", "abstract": "As opposed to evaluating computation and logic-based reasoning, current benchmarks for evaluating large language models (LLMs) in medicine are primarily focused on question-answering involving domain knowledge and descriptive reasoning. While such qualitative capabilities are vital to medical diagnosis, in real-world scenarios, doctors frequently use clinical calculators that follow quantitative equations and rule-based reasoning paradigms for evidence-based decision support. To this end, we propose MedCalc-Bench, a first-of-its-kind dataset focused on evaluating the medical calculation capability of LLMs. MedCalc-Bench contains an evaluation set of over 1000 manually reviewed instances from 55 different medical calculation tasks. Each instance in MedCalc-Bench consists of a patient note, a question requesting to compute a specific medical value, a ground truth answer, and a step-by-step explanation showing how the answer is obtained. While our evaluation results show the potential of LLMs in this area, none of them are effective enough for clinical settings. Common issues include extracting the incorrect entities, not using the correct equation or rules for a calculation task, or incorrectly performing the arithmetic for the computation. We hope our study highlights the quantitative knowledge and reasoning gaps in LLMs within medical settings, encouraging future improvements of LLMs for various clinical calculation tasks.", "categories": ["cs.AI", "cs.CL"]}
+{"id": "2406.13173", "date": "2024-06-19", "title": "Biomedical Visual Instruction Tuning with Clinician Preference Alignment", "abstract": "Recent advancements in multimodal foundation models have showcased impressive capabilities in understanding and reasoning with visual and textual information. Adapting these foundation models trained for general usage to specialized domains like biomedicine requires large-scale domain-specific instruction datasets. While existing works have explored curating such datasets automatically, the resultant datasets are not explicitly aligned with domain expertise. In this work, we propose a data-centric framework, Biomedical Visual Instruction Tuning with Clinician Preference Alignment (BioMed-VITAL), that incorporates clinician preferences into both stages of generating and selecting instruction data for tuning biomedical multimodal foundation models. First, during the generation stage, we prompt the GPT-4V generator with a diverse set of clinician-selected demonstrations for preference-aligned data candidate generation. Then, during the selection phase, we train a separate selection model, which explicitly distills clinician and policy-guided model preferences into a rating function to select high-quality data for medical instruction tuning. Results show that the model tuned with the instruction-following data from our method demonstrates a significant improvement in open visual chat (18.5% relatively) and medical VQA (win rate up to 81.73%). Our instruction-following data and models are available at BioMed-VITAL.github.io.", "categories": ["cs.AI", "cs.CL", "cs.CV", "cs.LG"]}
+{"id": "2406.15050", "date": "2024-06-21", "title": "Tri-VQA: Triangular Reasoning Medical Visual Question Answering for Multi-Attribute Analysis", "abstract": "The intersection of medical Visual Question Answering (Med-VQA) is a challenging research topic with advantages including patient engagement and clinical expert involvement for second opinions. However, existing Med-VQA methods based on joint embedding fail to explain whether their provided results are based on correct reasoning or coincidental answers, which undermines the credibility of VQA answers. In this paper, we investigate the construction of a more cohesive and stable Med-VQA structure. Motivated by causal effect, we propose a novel Triangular Reasoning VQA (Tri-VQA) framework, which constructs reverse causal questions from the perspective of \"Why this answer?\" to elucidate the source of the answer and stimulate more reasonable forward reasoning processes. We evaluate our method on the Endoscopic Ultrasound (EUS) multi-attribute annotated dataset from five centers, and test it on medical VQA datasets. Experimental results demonstrate the superiority of our approach over existing methods. Our codes and pre-trained models are available at https://anonymous.4open.science/r/Tri_VQA.", "categories": ["cs.AI", "cs.CL", "cs.CV", "cs.LG"]}
+{"id": "2406.19280", "date": "2024-06-27", "title": "HuatuoGPT-Vision, Towards Injecting Medical Visual Knowledge into Multimodal LLMs at Scale", "abstract": "The rapid development of multimodal large language models (MLLMs), such as GPT-4V, has led to significant advancements. However, these models still face challenges in medical multimodal capabilities due to limitations in the quantity and quality of medical vision-text data, stemming from data privacy concerns and high annotation costs. While pioneering approaches utilize PubMed's large-scale, de-identified medical image-text pairs to address these limitations, they still fall short due to inherent data noise. To tackle this, we refined medical image-text pairs from PubMed and employed MLLMs (GPT-4V) in an 'unblinded' capacity to denoise and reformat the data, resulting in the creation of the PubMedVision dataset with 1.3 million medical VQA samples. Our validation demonstrates that: (1) PubMedVision can significantly enhance the medical multimodal capabilities of current MLLMs, showing significant improvement in benchmarks including the MMMU Health & Medicine track; (2) manual checks by medical experts and empirical results validate the superior data quality of our dataset compared to other data construction methods. Using PubMedVision, we train a 34B medical MLLM HuatuoGPT-Vision, which shows superior performance in medical multimodal scenarios among open-source MLLMs.", "categories": ["cs.AI", "cs.CL", "cs.CV", "cs.LG"]}
+{"id": "2406.19973", "date": "2024-06-28", "title": "STLLaVA-Med: Self-Training Large Language and Vision Assistant for Medical Question-Answering", "abstract": "Large Vision-Language Models (LVLMs) have shown significant potential in assisting medical diagnosis by leveraging extensive biomedical datasets. However, the advancement of medical image understanding and reasoning critically depends on building high-quality visual instruction data, which is costly and labor-intensive to obtain, particularly in the medical domain. To mitigate this data-starving issue, we introduce Self-Training Large Language and Vision Assistant for Medicine (STLLaVA-Med). The proposed method is designed to train a policy model (an LVLM) capable of auto-generating medical visual instruction data to improve data efficiency, guided through Direct Preference Optimization (DPO). Specifically, a more powerful and larger LVLM (e.g., GPT-4o) is involved as a biomedical expert to oversee the DPO fine-tuning process on the auto-generated data, encouraging the policy model to align efficiently with human preferences. We validate the efficacy and data efficiency of STLLaVA-Med across three major medical Visual Question Answering (VQA) benchmarks, demonstrating competitive zero-shot performance with the utilization of only 9% of the medical data.", "categories": ["cs.CV", "cs.LG"]}

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+{"id": "2407.02604", "date": "2024-07-02", "title": "D-Rax: Domain-specific Radiologic assistant leveraging multi-modal data and eXpert model predictions", "abstract": "Large vision language models (VLMs) have progressed incredibly from research to applicability for general-purpose use cases. LLaVA-Med, a pioneering large language and vision assistant for biomedicine, can perform multi-modal biomedical image and data analysis to provide a natural language interface for radiologists. While it is highly generalizable and works with multi-modal data, it is currently limited by well-known challenges that exist in the large language model space. Hallucinations and imprecision in responses can lead to misdiagnosis which currently hinder the clinical adaptability of VLMs. To create precise, user-friendly models in healthcare, we propose D-Rax -- a domain-specific, conversational, radiologic assistance tool that can be used to gain insights about a particular radiologic image. In this study, we enhance the conversational analysis of chest X-ray (CXR) images to support radiological reporting, offering comprehensive insights from medical imaging and aiding in the formulation of accurate diagnosis. D-Rax is achieved by fine-tuning the LLaVA-Med architecture on our curated enhanced instruction-following data, comprising of images, instructions, as well as disease diagnosis and demographic predictions derived from MIMIC-CXR imaging data, CXR-related visual question answer (VQA) pairs, and predictive outcomes from multiple expert AI models. We observe statistically significant improvement in responses when evaluated for both open and close-ended conversations. Leveraging the power of state-of-the-art diagnostic models combined with VLMs, D-Rax empowers clinicians to interact with medical images using natural language, which could potentially streamline their decision-making process, enhance diagnostic accuracy, and conserve their time.", "categories": ["cs.AI", "cs.CL", "cs.LG"]}
+{"id": "2407.05603", "date": "2024-07-08", "title": "WSI-VQA: Interpreting Whole Slide Images by Generative Visual Question Answering", "abstract": "Whole slide imaging is routinely adopted for carcinoma diagnosis and prognosis. Abundant experience is required for pathologists to achieve accurate and reliable diagnostic results of whole slide images (WSI). The huge size and heterogeneous features of WSIs make the workflow of pathological reading extremely time-consuming. In this paper, we propose a novel framework (WSI-VQA) to interpret WSIs by generative visual question answering. WSI-VQA shows universality by reframing various kinds of slide-level tasks in a question-answering pattern, in which pathologists can achieve immunohistochemical grading, survival prediction, and tumor subtyping following human-machine interaction. Furthermore, we establish a WSI-VQA dataset which contains 8672 slide-level question-answering pairs with 977 WSIs. Besides the ability to deal with different slide-level tasks, our generative model which is named Wsi2Text Transformer (W2T) outperforms existing discriminative models in medical correctness, which reveals the potential of our model to be applied in the clinical scenario. Additionally, we also visualize the co-attention mapping between word embeddings and WSIs as an intuitive explanation for diagnostic results. The dataset and related code are available at https://github.com/cpystan/WSI-VQA.", "categories": ["cs.AI", "cs.CV"]}
+{"id": "2407.11383", "date": "2024-07-16", "title": "TM-PATHVQA:90000+ Textless Multilingual Questions for Medical Visual Question Answering", "abstract": "In healthcare and medical diagnostics, Visual Question Answering (VQA) mayemergeasapivotal tool in scenarios where analysis of intricate medical images becomes critical for accurate diagnoses. Current text-based VQA systems limit their utility in scenarios where hands-free interaction and accessibility are crucial while performing tasks. A speech-based VQA system may provide a better means of interaction where information can be accessed while performing tasks simultaneously. To this end, this work implements a speech-based VQA system by introducing a Textless Multilingual Pathological VQA (TMPathVQA) dataset, an expansion of the PathVQA dataset, containing spoken questions in English, German & French. This dataset comprises 98,397 multilingual spoken questions and answers based on 5,004 pathological images along with 70 hours of audio. Finally, this work benchmarks and compares TMPathVQA systems implemented using various combinations of acoustic and visual features.", "categories": ["cs.AI", "cs.CV"]}
+{"id": "2407.17734", "date": "2024-07-25", "title": "Cost-effective Instruction Learning for Pathology Vision and Language Analysis", "abstract": "The advent of vision-language models fosters the interactive conversations between AI-enabled models and humans. Yet applying these models into clinics must deal with daunting challenges around large-scale training data, financial, and computational resources. Here we propose a cost-effective instruction learning framework for conversational pathology named as CLOVER. CLOVER only trains a lightweight module and uses instruction tuning while freezing the parameters of the large language model. Instead of using costly GPT-4, we propose well-designed prompts on GPT-3.5 for building generation-based instructions, emphasizing the utility of pathological knowledge derived from the Internet source. To augment the use of instructions, we construct a high-quality set of template-based instructions in the context of digital pathology. From two benchmark datasets, our findings reveal the strength of hybrid-form instructions in the visual question-answer in pathology. Extensive results show the cost-effectiveness of CLOVER in answering both open-ended and closed-ended questions, where CLOVER outperforms strong baselines that possess 37 times more training parameters and use instruction data generated from GPT-4. Through the instruction tuning, CLOVER exhibits robustness of few-shot learning in the external clinical dataset. These findings demonstrate that cost-effective modeling of CLOVER could accelerate the adoption of rapid conversational applications in the landscape of digital pathology.", "categories": ["cs.AI", "cs.CL", "cs.CV"]}
+{"id": "2407.20693", "date": "2024-07-30", "title": "Boosting Audio Visual Question Answering via Key Semantic-Aware Cues", "abstract": "The Audio Visual Question Answering (AVQA) task aims to answer questions related to various visual objects, sounds, and their interactions in videos. Such naturally multimodal videos contain rich and complex dynamic audio-visual components, with only a portion of them closely related to the given questions. Hence, effectively perceiving audio-visual cues relevant to the given questions is crucial for correctly answering them. In this paper, we propose a Temporal-Spatial Perception Model (TSPM), which aims to empower the model to perceive key visual and auditory cues related to the questions. Specifically, considering the challenge of aligning non-declarative questions and visual representations into the same semantic space using visual-language pretrained models, we construct declarative sentence prompts derived from the question template, to assist the temporal perception module in better identifying critical segments relevant to the questions. Subsequently, a spatial perception module is designed to merge visual tokens from selected segments to highlight key latent targets, followed by cross-modal interaction with audio to perceive potential sound-aware areas. Finally, the significant temporal-spatial cues from these modules are integrated to answer the question. Extensive experiments on multiple AVQA benchmarks demonstrate that our framework excels not only in understanding audio-visual scenes but also in answering complex questions effectively. Code is available at https://github.com/GeWu-Lab/TSPM.", "categories": ["cs.AI", "cs.CV"]}
+{"id": "2407.21368", "date": "2024-07-31", "title": "Prompting Medical Large Vision-Language Models to Diagnose Pathologies by Visual Question Answering", "abstract": "Large Vision-Language Models (LVLMs) have achieved significant success in recent years, and they have been extended to the medical domain. Although demonstrating satisfactory performance on medical Visual Question Answering (VQA) tasks, Medical LVLMs (MLVLMs) suffer from the hallucination problem, which makes them fail to diagnose complex pathologies. Moreover, they readily fail to learn minority pathologies due to imbalanced training data. We propose two prompting strategies for MLVLMs that reduce hallucination and improve VQA performance. In the first strategy, we provide a detailed explanation of the queried pathology. In the second strategy, we fine-tune a cheap, weak learner to achieve high performance on a specific metric, and textually provide its judgment to the MLVLM. Tested on the MIMIC-CXR-JPG and Chexpert datasets, our methods significantly improve the diagnostic F1 score, with the highest increase being 0.27. We also demonstrate that our prompting strategies can be extended to general LVLM domains. Based on POPE metrics, it effectively suppresses the false negative predictions of existing LVLMs and improves Recall by approximately 0.07.", "categories": ["cs.AI", "cs.CL", "cs.CV", "cs.LG"]}
+{"id": "2408.03043", "date": "2024-08-06", "title": "Targeted Visual Prompting for Medical Visual Question Answering", "abstract": "With growing interest in recent years, medical visual question answering (Med-VQA) has rapidly evolved, with multimodal large language models (MLLMs) emerging as an alternative to classical model architectures. Specifically, their ability to add visual information to the input of pre-trained LLMs brings new capabilities for image interpretation. However, simple visual errors cast doubt on the actual visual understanding abilities of these models. To address this, region-based questions have been proposed as a means to assess and enhance actual visual understanding through compositional evaluation. To combine these two perspectives, this paper introduces targeted visual prompting to equip MLLMs with region-based questioning capabilities. By presenting the model with both the isolated region and the region in its context in a customized visual prompt, we show the effectiveness of our method across multiple datasets while comparing it to several baseline models. Our code and data are available at https://github.com/sergiotasconmorales/locvqallm.", "categories": ["cs.CV"]}
+{"id": "2408.03361", "date": "2024-08-06", "title": "GMAI-MMBench: A Comprehensive Multimodal Evaluation Benchmark Towards General Medical AI", "abstract": "Large Vision-Language Models (LVLMs) are capable of handling diverse data types such as imaging, text, and physiological signals, and can be applied in various fields. In the medical field, LVLMs have a high potential to offer substantial assistance for diagnosis and treatment. Before that, it is crucial to develop benchmarks to evaluate LVLMs' effectiveness in various medical applications. Current benchmarks are often built upon specific academic literature, mainly focusing on a single domain, and lacking varying perceptual granularities. Thus, they face specific challenges, including limited clinical relevance, incomplete evaluations, and insufficient guidance for interactive LVLMs. To address these limitations, we developed the GMAI-MMBench, the most comprehensive general medical AI benchmark with well-categorized data structure and multi-perceptual granularity to date. It is constructed from 284 datasets across 38 medical image modalities, 18 clinical-related tasks, 18 departments, and 4 perceptual granularities in a Visual Question Answering (VQA) format. Additionally, we implemented a lexical tree structure that allows users to customize evaluation tasks, accommodating various assessment needs and substantially supporting medical AI research and applications. We evaluated 50 LVLMs, and the results show that even the advanced GPT-4o only achieves an accuracy of 53.96%, indicating significant room for improvement. Moreover, we identified five key insufficiencies in current cutting-edge LVLMs that need to be addressed to advance the development of better medical applications. We believe that GMAI-MMBench will stimulate the community to build the next generation of LVLMs toward GMAI.", "categories": ["cs.CV"]}
+{"id": "2408.04138", "date": "2024-08-08", "title": "Enhancing Healthcare through Large Language Models: A Study on Medical Question Answering", "abstract": "In recent years, the application of Large Language Models (LLMs) in healthcare has shown significant promise in improving the accessibility and dissemination of medical knowledge. This paper presents a detailed study of various LLMs trained on the MedQuAD medical question-answering dataset, with a focus on identifying the most effective model for providing accurate medical information. Among the models tested, the Sentence-t5 combined with Mistral 7B demonstrated superior performance, achieving a precision score of 0.762. This model's enhanced capabilities are attributed to its advanced pretraining techniques, robust architecture, and effective prompt construction methodologies. By leveraging these strengths, the Sentence-t5 + Mistral 7B model excels in understanding and generating precise medical answers. Our findings highlight the potential of integrating sophisticated LLMs in medical contexts to facilitate efficient and accurate medical knowledge retrieval, thus significantly enhancing patient education and support.", "categories": ["cs.AI", "cs.CL"]}
+{"id": "2408.04958", "date": "2024-08-09", "title": "Surgical-VQLA++: Adversarial Contrastive Learning for Calibrated Robust Visual Question-Localized Answering in Robotic Surgery", "abstract": "Medical visual question answering (VQA) bridges the gap between visual information and clinical decision-making, enabling doctors to extract understanding from clinical images and videos. In particular, surgical VQA can enhance the interpretation of surgical data, aiding in accurate diagnoses, effective education, and clinical interventions. However, the inability of VQA models to visually indicate the regions of interest corresponding to the given questions results in incomplete comprehension of the surgical scene. To tackle this, we propose the surgical visual question localized-answering (VQLA) for precise and context-aware responses to specific queries regarding surgical images. Furthermore, to address the strong demand for safety in surgical scenarios and potential corruptions in image acquisition and transmission, we propose a novel approach called Calibrated Co-Attention Gated Vision-Language (C$^2$G-ViL) embedding to integrate and align multimodal information effectively. Additionally, we leverage the adversarial sample-based contrastive learning strategy to boost our performance and robustness. We also extend our EndoVis-18-VQLA and EndoVis-17-VQLA datasets to broaden the scope and application of our data. Extensive experiments on the aforementioned datasets demonstrate the remarkable performance and robustness of our solution. Our solution can effectively combat real-world image corruption. Thus, our proposed approach can serve as an effective tool for assisting surgical education, patient care, and enhancing surgical outcomes.", "categories": ["cs.CV"]}
+{"id": "2408.07303", "date": "2024-08-14", "title": "Enhancing Visual Question Answering through Ranking-Based Hybrid Training and Multimodal Fusion", "abstract": "Visual Question Answering (VQA) is a challenging task that requires systems to provide accurate answers to questions based on image content. Current VQA models struggle with complex questions due to limitations in capturing and integrating multimodal information effectively. To address these challenges, we propose the Rank VQA model, which leverages a ranking-inspired hybrid training strategy to enhance VQA performance. The Rank VQA model integrates high-quality visual features extracted using the Faster R-CNN model and rich semantic text features obtained from a pre-trained BERT model. These features are fused through a sophisticated multimodal fusion technique employing multi-head self-attention mechanisms. Additionally, a ranking learning module is incorporated to optimize the relative ranking of answers, thus improving answer accuracy. The hybrid training strategy combines classification and ranking losses, enhancing the model's generalization ability and robustness across diverse datasets. Experimental results demonstrate the effectiveness of the Rank VQA model. Our model significantly outperforms existing state-of-the-art models on standard VQA datasets, including VQA v2.0 and COCO-QA, in terms of both accuracy and Mean Reciprocal Rank (MRR). The superior performance of Rank VQA is evident in its ability to handle complex questions that require understanding nuanced details and making sophisticated inferences from the image and text. This work highlights the effectiveness of a ranking-based hybrid training strategy in improving VQA performance and lays the groundwork for further research in multimodal learning methods.", "categories": ["cs.CL", "cs.CV", "cs.LG"]}
+{"id": "2408.07981", "date": "2024-08-15", "title": "LLaVA-Surg: Towards Multimodal Surgical Assistant via Structured Surgical Video Learning", "abstract": "Multimodal large language models (LLMs) have achieved notable success across various domains, while research in the medical field has largely focused on unimodal images. Meanwhile, current general-domain multimodal models for videos still lack the capabilities to understand and engage in conversations about surgical videos. One major contributing factor is the absence of datasets in the surgical field. In this paper, we create a new dataset, Surg-QA, consisting of 102,000 surgical video-instruction pairs, the largest of its kind so far. To build such a dataset, we propose a novel two-stage question-answer generation pipeline with LLM to learn surgical knowledge in a structured manner from the publicly available surgical lecture videos. The pipeline breaks down the generation process into two stages to significantly reduce the task complexity, allowing us to use a more affordable, locally deployed open-source LLM than the premium paid LLM services. It also mitigates the risk of LLM hallucinations during question-answer generation, thereby enhancing the overall quality of the generated data. We further train LLaVA-Surg, a novel vision-language conversational assistant capable of answering open-ended questions about surgical videos, on this Surg-QA dataset, and conduct comprehensive evaluations on zero-shot surgical video question-answering tasks. We show that LLaVA-Surg significantly outperforms all previous general-domain models, demonstrating exceptional multimodal conversational skills in answering open-ended questions about surgical videos. We will release our code, model, and the instruction-tuning dataset.", "categories": ["cs.AI", "cs.CV"]}
+{"id": "2408.08704", "date": "2024-08-16", "title": "Beyond the Hype: A dispassionate look at vision-language models in medical scenario", "abstract": "Recent advancements in Large Vision-Language Models (LVLMs) have demonstrated remarkable capabilities across diverse tasks, garnering significant attention in AI communities. However, their performance and reliability in specialized domains such as medicine remain insufficiently assessed. In particular, most assessments over-concentrate on evaluating VLMs based on simple Visual Question Answering (VQA) on multi-modality data, while ignoring the in-depth characteristics of LVLMs. In this study, we introduce RadVUQA, a novel Radiological Visual Understanding and Question Answering benchmark, to comprehensively evaluate existing LVLMs. RadVUQA mainly validates LVLMs across five dimensions: 1) Anatomical understanding, assessing the models' ability to visually identify biological structures; 2) Multimodal comprehension, which involves the capability of interpreting linguistic and visual instructions to produce desired outcomes; 3) Quantitative and spatial reasoning, evaluating the models' spatial awareness and proficiency in combining quantitative analysis with visual and linguistic information; 4) Physiological knowledge, measuring the models' capability to comprehend functions and mechanisms of organs and systems; and 5) Robustness, which assesses the models' capabilities against unharmonized and synthetic data. The results indicate that both generalized LVLMs and medical-specific LVLMs have critical deficiencies with weak multimodal comprehension and quantitative reasoning capabilities. Our findings reveal the large gap between existing LVLMs and clinicians, highlighting the urgent need for more robust and intelligent LVLMs. The code is available at https://github.com/Nandayang/RadVUQA", "categories": ["cs.AI", "cs.CV"]}
+{"id": "2408.09530", "date": "2024-08-18", "title": "PA-LLaVA: A Large Language-Vision Assistant for Human Pathology Image Understanding", "abstract": "The previous advancements in pathology image understanding primarily involved developing models tailored to specific tasks. Recent studies has demonstrated that the large vision-language model can enhance the performance of various downstream tasks in medical image understanding. In this study, we developed a domain-specific large language-vision assistant (PA-LLaVA) for pathology image understanding. Specifically, (1) we first construct a human pathology image-text dataset by cleaning the public medical image-text data for domain-specific alignment; (2) Using the proposed image-text data, we first train a pathology language-image pretraining (PLIP) model as the specialized visual encoder for pathology image, and then we developed scale-invariant connector to avoid the information loss caused by image scaling; (3) We adopt two-stage learning to train PA-LLaVA, first stage for domain alignment, and second stage for end to end visual question \\& answering (VQA) task. In experiments, we evaluate our PA-LLaVA on both supervised and zero-shot VQA datasets, our model achieved the best overall performance among multimodal models of similar scale. The ablation experiments also confirmed the effectiveness of our design. We posit that our PA-LLaVA model and the datasets presented in this work can promote research in field of computational pathology. All codes are available at: https://github.com/ddw2AIGROUP2CQUPT/PA-LLaVA}{https://github.com/ddw2AIGROUP2CQUPT/PA-LLaVA", "categories": ["cs.AI"]}
+{"id": "2409.00084", "date": "2024-08-25", "title": "Vision-Language and Large Language Model Performance in Gastroenterology: GPT, Claude, Llama, Phi, Mistral, Gemma, and Quantized Models", "abstract": "Background and Aims: This study evaluates the medical reasoning performance of large language models (LLMs) and vision language models (VLMs) in gastroenterology. Methods: We used 300 gastroenterology board exam-style multiple-choice questions, 138 of which contain images to systematically assess the impact of model configurations and parameters and prompt engineering strategies utilizing GPT-3.5. Next, we assessed the performance of proprietary and open-source LLMs (versions), including GPT (3.5, 4, 4o, 4omini), Claude (3, 3.5), Gemini (1.0), Mistral, Llama (2, 3, 3.1), Mixtral, and Phi (3), across different interfaces (web and API), computing environments (cloud and local), and model precisions (with and without quantization). Finally, we assessed accuracy using a semiautomated pipeline. Results: Among the proprietary models, GPT-4o (73.7%) and Claude3.5-Sonnet (74.0%) achieved the highest accuracy, outperforming the top open-source models: Llama3.1-405b (64%), Llama3.1-70b (58.3%), and Mixtral-8x7b (54.3%). Among the quantized open-source models, the 6-bit quantized Phi3-14b (48.7%) performed best. The scores of the quantized models were comparable to those of the full-precision models Llama2-7b, Llama2--13b, and Gemma2-9b. Notably, VLM performance on image-containing questions did not improve when the images were provided and worsened when LLM-generated captions were provided. In contrast, a 10% increase in accuracy was observed when images were accompanied by human-crafted image descriptions. Conclusion: In conclusion, while LLMs exhibit robust zero-shot performance in medical reasoning, the integration of visual data remains a challenge for VLMs. Effective deployment involves carefully determining optimal model configurations, encouraging users to consider either the high performance of proprietary models or the flexible adaptability of open-source models.", "categories": ["cs.AI", "cs.CL"]}
+{"id": "2408.15626", "date": "2024-08-28", "title": "Can Visual Language Models Replace OCR-Based Visual Question Answering Pipelines in Production? A Case Study in Retail", "abstract": "Most production-level deployments for Visual Question Answering (VQA) tasks are still build as processing pipelines of independent steps including image pre-processing, object- and text detection, Optical Character Recognition (OCR) and (mostly supervised) object classification. However, the recent advances in vision Foundation Models [25] and Vision Language Models (VLMs) [23] raise the question if these custom trained, multi-step approaches can be replaced with pre-trained, single-step VLMs. This paper analyzes the performance and limits of various VLMs in the context of VQA and OCR [5, 9, 12] tasks in a production-level scenario. Using data from the Retail-786k [10] dataset, we investigate the capabilities of pre-trained VLMs to answer detailed questions about advertised products in images. Our study includes two commercial models, GPT-4V [16] and GPT-4o [17], as well as four open-source models: InternVL [5], LLaVA 1.5 [12], LLaVA-NeXT [13], and CogAgent [9]. Our initial results show, that there is in general no big performance gap between open-source and commercial models. However, we observe a strong task dependent variance in VLM performance: while most models are able to answer questions regarding the product brand and price with high accuracy, they completely fail at the same time to correctly identity the specific product name or discount. This indicates the problem of VLMs to solve fine-grained classification tasks as well to model the more abstract concept of discounts.", "categories": ["cs.CV"]}
+{"id": "2409.01437", "date": "2024-09-02", "title": "Kvasir-VQA: A Text-Image Pair GI Tract Dataset", "abstract": "We introduce Kvasir-VQA, an extended dataset derived from the HyperKvasir and Kvasir-Instrument datasets, augmented with question-and-answer annotations to facilitate advanced machine learning tasks in Gastrointestinal (GI) diagnostics. This dataset comprises 6,500 annotated images spanning various GI tract conditions and surgical instruments, and it supports multiple question types including yes/no, choice, location, and numerical count. The dataset is intended for applications such as image captioning, Visual Question Answering (VQA), text-based generation of synthetic medical images, object detection, and classification. Our experiments demonstrate the dataset's effectiveness in training models for three selected tasks, showcasing significant applications in medical image analysis and diagnostics. We also present evaluation metrics for each task, highlighting the usability and versatility of our dataset. The dataset and supporting artifacts are available at https://datasets.simula.no/kvasir-vqa.", "categories": ["cs.AI", "cs.CV"]}
+{"id": "2409.12184", "date": "2024-09-02", "title": "Democratizing MLLMs in Healthcare: TinyLLaVA-Med for Efficient Healthcare Diagnostics in Resource-Constrained Settings", "abstract": "Deploying Multi-Modal Large Language Models (MLLMs) in healthcare is hindered by their high computational demands and significant memory requirements, which are particularly challenging for resource-constrained devices like the Nvidia Jetson Xavier. This problem is particularly evident in remote medical settings where advanced diagnostics are needed but resources are limited. In this paper, we introduce an optimization method for the general-purpose MLLM, TinyLLaVA, which we have adapted and renamed TinyLLaVA-Med. This adaptation involves instruction-tuning and fine-tuning TinyLLaVA on a medical dataset by drawing inspiration from the LLaVA-Med training pipeline. Our approach successfully minimizes computational complexity and power consumption, with TinyLLaVA-Med operating at 18.9W and using 11.9GB of memory, while achieving accuracies of 64.54% on VQA-RAD and 70.70% on SLAKE for closed-ended questions. Therefore, TinyLLaVA-Med achieves deployment viability in hardware-constrained environments with low computational resources, maintaining essential functionalities and delivering accuracies close to state-of-the-art models.", "categories": ["cs.AI", "cs.LG"]}
+{"id": "2409.09269", "date": "2024-09-14", "title": "Guiding Vision-Language Model Selection for Visual Question-Answering Across Tasks, Domains, and Knowledge Types", "abstract": "Visual Question-Answering (VQA) has become key to user experience, particularly after improved generalization capabilities of Vision-Language Models (VLMs). But evaluating VLMs for an application requirement using a standardized framework in practical settings is still challenging. This paper aims to solve that using an end-to-end framework. We present VQA360 - a novel dataset derived from established VQA benchmarks, annotated with task types, application domains, and knowledge types, for a comprehensive evaluation. We also introduce GoEval, a multimodal evaluation metric developed using GPT-4o, achieving a correlation factor of 56.71% with human judgments. Our experiments with state-of-the-art VLMs reveal that no single model excels universally, thus, making a right choice a key design decision. Proprietary models such as Gemini-1.5-Pro and GPT-4o-mini generally outperform others, but open-source models like InternVL-2-8B and CogVLM-2-Llama-3-19B also demonstrate competitive strengths, while providing additional advantages. Our framework can also be extended to other tasks.", "categories": ["cs.AI", "cs.CL", "cs.CV", "cs.LG"]}
+{"id": "2409.15477", "date": "2024-09-23", "title": "MediConfusion: Can you trust your AI radiologist? Probing the reliability of multimodal medical foundation models", "abstract": "Multimodal Large Language Models (MLLMs) have tremendous potential to improve the accuracy, availability, and cost-effectiveness of healthcare by providing automated solutions or serving as aids to medical professionals. Despite promising first steps in developing medical MLLMs in the past few years, their capabilities and limitations are not well-understood. Recently, many benchmark datasets have been proposed that test the general medical knowledge of such models across a variety of medical areas. However, the systematic failure modes and vulnerabilities of such models are severely underexplored with most medical benchmarks failing to expose the shortcomings of existing models in this safety-critical domain. In this paper, we introduce MediConfusion, a challenging medical Visual Question Answering (VQA) benchmark dataset, that probes the failure modes of medical MLLMs from a vision perspective. We reveal that state-of-the-art models are easily confused by image pairs that are otherwise visually dissimilar and clearly distinct for medical experts. Strikingly, all available models (open-source or proprietary) achieve performance below random guessing on MediConfusion, raising serious concerns about the reliability of existing medical MLLMs for healthcare deployment. We also extract common patterns of model failure that may help the design of a new generation of more trustworthy and reliable MLLMs in healthcare.", "categories": ["cs.CV"]}
+{"id": "2409.18023", "date": "2024-09-26", "title": "DARE: Diverse Visual Question Answering with Robustness Evaluation", "abstract": "Vision Language Models (VLMs) extend remarkable capabilities of text-only large language models and vision-only models, and are able to learn from and process multi-modal vision-text input. While modern VLMs perform well on a number of standard image classification and image-text matching tasks, they still struggle with a number of crucial vision-language (VL) reasoning abilities such as counting and spatial reasoning. Moreover, while they might be very brittle to small variations in instructions and/or evaluation protocols, existing benchmarks fail to evaluate their robustness (or rather the lack of it). In order to couple challenging VL scenarios with comprehensive robustness evaluation, we introduce DARE, Diverse Visual Question Answering with Robustness Evaluation, a carefully created and curated multiple-choice VQA benchmark. DARE evaluates VLM performance on five diverse categories and includes four robustness-oriented evaluations based on the variations of: prompts, the subsets of answer options, the output format and the number of correct answers. Among a spectrum of other findings, we report that state-of-the-art VLMs still struggle with questions in most categories and are unable to consistently deliver their peak performance across the tested robustness evaluations. The worst case performance across the subsets of options is up to 34% below the performance in the standard case. The robustness of the open-source VLMs such as LLaVA 1.6 and Idefics2 cannot match the closed-source models such as GPT-4 and Gemini, but even the latter remain very brittle to different variations.", "categories": ["cs.CL"]}
+{"id": "2410.03740", "date": "2024-10-01", "title": "LEME: Open Large Language Models for Ophthalmology with Advanced Reasoning and Clinical Validation", "abstract": "The rising prevalence of eye diseases poses a growing public health burden. Large language models (LLMs) offer a promising path to reduce documentation workload and support clinical decision-making. However, few have been tailored for ophthalmology, and most evaluations focus mainly on knowledge-based QA without clinically relevant benchmarks or real-world validation. Here, we present LEME, a suite of open-weight LLMs developed through a two-stage process: (1) instruction tuning on 200,000 samples from clinical guidelines, textbooks, and case reports to enhance reasoning and task-following, and (2) reinforcement learning with ~30,000 preference labels to enhance accuracy and informativeness. LEME was evaluated on five curated zero-shot benchmarks spanning tasks such as patient QA, consultation, and treatment planning. It outperformed all seven baselines (all p < 0.004), exceeding GPT-4o by 3.32% (absolute ROUGE-L gain). It was further evaluated on three downstream tasks using deidentified patient data, reviewed by clinicians. In patient QA, LEME received the highest ratings from attending clinicians in 3 out of 4 criteria, with scores of 4.67 for factuality, 4.77 for specificity, 4.79 for completeness, and 4.88 for safety (1-5 scale). Its completeness score surpassed that of expert-written answers (4.79 vs. 4.56; p = 0.015). In visual acuity extraction, LEME achieved the highest F1, outperforming LLaMA-3 by 14.1% and Eye-LLaMA by 59.0%. In a pilot evaluation on assessment and treatment planning for diabetic retinopathy, AMD, and glaucoma, LEME received scores of 4.36 for factuality, 4.55 for specificity, 4.42 for completeness, and 4.36 for safety, approaching attending-level performance. All models, data, and code will be released to support further development and clinical translation, laying the groundwork for improved efficiency and patient care", "categories": ["cs.CL"]}
+{"id": "2410.04521", "date": "2024-10-06", "title": "MC-CoT: A Modular Collaborative CoT Framework for Zero-shot Medical-VQA with LLM and MLLM Integration", "abstract": "In recent advancements, multimodal large language models (MLLMs) have been fine-tuned on specific medical image datasets to address medical visual question answering (Med-VQA) tasks. However, this common approach of task-specific fine-tuning is costly and necessitates separate models for each downstream task, limiting the exploration of zero-shot capabilities. In this paper, we introduce MC-CoT, a modular cross-modal collaboration Chain-of-Thought (CoT) framework designed to enhance the zero-shot performance of MLLMs in Med-VQA by leveraging large language models (LLMs). MC-CoT improves reasoning and information extraction by integrating medical knowledge and task-specific guidance, where LLM provides various complex medical reasoning chains and MLLM provides various observations of medical images based on instructions of the LLM. Our experiments on datasets such as SLAKE, VQA-RAD, and PATH-VQA show that MC-CoT surpasses standalone MLLMs and various multimodality CoT frameworks in recall rate and accuracy. These findings highlight the importance of incorporating background information and detailed guidance in addressing complex zero-shot Med-VQA tasks.", "categories": ["cs.CV"]}
+{"id": "2410.06420", "date": "2024-10-08", "title": "ERVQA: A Dataset to Benchmark the Readiness of Large Vision Language Models in Hospital Environments", "abstract": "The global shortage of healthcare workers has demanded the development of smart healthcare assistants, which can help monitor and alert healthcare workers when necessary. We examine the healthcare knowledge of existing Large Vision Language Models (LVLMs) via the Visual Question Answering (VQA) task in hospital settings through expert annotated open-ended questions. We introduce the Emergency Room Visual Question Answering (ERVQA) dataset, consisting of <image, question, answer> triplets covering diverse emergency room scenarios, a seminal benchmark for LVLMs. By developing a detailed error taxonomy and analyzing answer trends, we reveal the nuanced nature of the task. We benchmark state-of-the-art open-source and closed LVLMs using traditional and adapted VQA metrics: Entailment Score and CLIPScore Confidence. Analyzing errors across models, we infer trends based on properties like decoder type, model size, and in-context examples. Our findings suggest the ERVQA dataset presents a highly complex task, highlighting the need for specialized, domain-specific solutions.", "categories": ["cs.CL", "cs.CV"]}
+{"id": "2410.09428", "date": "2024-10-12", "title": "Declarative Knowledge Distillation from Large Language Models for Visual Question Answering Datasets", "abstract": "Visual Question Answering (VQA) is the task of answering a question about an image and requires processing multimodal input and reasoning to obtain the answer. Modular solutions that use declarative representations within the reasoning component have a clear advantage over end-to-end trained systems regarding interpretability. The downside is that crafting the rules for such a component can be an additional burden on the developer. We address this challenge by presenting an approach for declarative knowledge distillation from Large Language Models (LLMs). Our method is to prompt an LLM to extend an initial theory on VQA reasoning, given as an answer-set program, to meet the requirements of the VQA task. Examples from the VQA dataset are used to guide the LLM, validate the results, and mend rules if they are not correct by using feedback from the ASP solver. We demonstrate that our approach works on the prominent CLEVR and GQA datasets. Our results confirm that distilling knowledge from LLMs is in fact a promising direction besides data-driven rule learning approaches.", "categories": ["cs.AI", "cs.CL"]}
+{"id": "2410.09750", "date": "2024-10-13", "title": "Surgical-LLaVA: Toward Surgical Scenario Understanding via Large Language and Vision Models", "abstract": "Conversation agents powered by large language models are revolutionizing the way we interact with visual data. Recently, large vision-language models (LVLMs) have been extensively studied for both images and videos. However, these studies typically focus on common scenarios. In this work, we introduce an LVLM specifically designed for surgical scenarios. We integrate visual representations of surgical images and videos into the language feature space. Consequently, we establish a LVLM model, Surgical-LLaVA, fine-tuned on instruction following data of surgical scenarios. Our experiments demonstrate that Surgical-LLaVA exhibits impressive multi-modal chat abilities in surgical contexts, occasionally displaying multi-modal behaviors on unseen instructions. We conduct a quantitative evaluation of visual question-answering datasets for surgical scenarios. The results show superior performance compared to previous works, indicating the potential of our model to tackle more complex surgery scenarios.", "categories": ["cs.AI", "cs.CV"]}
+{"id": "2410.12722", "date": "2024-10-16", "title": "WorldMedQA-V: a multilingual, multimodal medical examination dataset for multimodal language models evaluation", "abstract": "Multimodal/vision language models (VLMs) are increasingly being deployed in healthcare settings worldwide, necessitating robust benchmarks to ensure their safety, efficacy, and fairness. Multiple-choice question and answer (QA) datasets derived from national medical examinations have long served as valuable evaluation tools, but existing datasets are largely text-only and available in a limited subset of languages and countries. To address these challenges, we present WorldMedQA-V, an updated multilingual, multimodal benchmarking dataset designed to evaluate VLMs in healthcare. WorldMedQA-V includes 568 labeled multiple-choice QAs paired with 568 medical images from four countries (Brazil, Israel, Japan, and Spain), covering original languages and validated English translations by native clinicians, respectively. Baseline performance for common open- and closed-source models are provided in the local language and English translations, and with and without images provided to the model. The WorldMedQA-V benchmark aims to better match AI systems to the diverse healthcare environments in which they are deployed, fostering more equitable, effective, and representative applications.", "categories": ["cs.CL"]}
+{"id": "2410.14464", "date": "2024-10-18", "title": "Electrocardiogram-Language Model for Few-Shot Question Answering with Meta Learning", "abstract": "Electrocardiogram (ECG) interpretation requires specialized expertise, often involving synthesizing insights from ECG signals with complex clinical queries posed in natural language. The scarcity of labeled ECG data coupled with the diverse nature of clinical inquiries presents a significant challenge for developing robust and adaptable ECG diagnostic systems. This work introduces a novel multimodal meta-learning method for few-shot ECG question answering, addressing the challenge of limited labeled data while leveraging the rich knowledge encoded within large language models (LLMs). Our LLM-agnostic approach integrates a pre-trained ECG encoder with a frozen LLM (e.g., LLaMA and Gemma) via a trainable fusion module, enabling the language model to reason about ECG data and generate clinically meaningful answers. Extensive experiments demonstrate superior generalization to unseen diagnostic tasks compared to supervised baselines, achieving notable performance even with limited ECG leads. For instance, in a 5-way 5-shot setting, our method using LLaMA-3.1-8B achieves an accuracy of 84.6%, 77.3%, and 69.6% on single verify, choose and query question types, respectively. These results highlight the potential of our method to enhance clinical ECG interpretation by combining signal processing with the nuanced language understanding capabilities of LLMs, particularly in data-constrained scenarios.", "categories": ["cs.LG"]}
+{"id": "2410.14948", "date": "2024-10-19", "title": "SemiHVision: Enhancing Medical Multimodal Models with a Semi-Human Annotated Dataset and Fine-Tuned Instruction Generation", "abstract": "Multimodal large language models (MLLMs) have made significant strides, yet they face challenges in the medical domain due to limited specialized knowledge. While recent medical MLLMs demonstrate strong performance in lab settings, they often struggle in real-world applications, highlighting a substantial gap between research and practice. In this paper, we seek to address this gap at various stages of the end-to-end learning pipeline, including data collection, model fine-tuning, and evaluation. At the data collection stage, we introduce SemiHVision, a dataset that combines human annotations with automated augmentation techniques to improve both medical knowledge representation and diagnostic reasoning. For model fine-tuning, we trained PMC-Cambrian-8B-AN over 2400 H100 GPU hours, resulting in performance that surpasses public medical models like HuatuoGPT-Vision-34B (79.0% vs. 66.7%) and private general models like Claude3-Opus (55.7%) on traditional benchmarks such as SLAKE and VQA-RAD. In the evaluation phase, we observed that traditional benchmarks cannot accurately reflect realistic clinical task capabilities. To overcome this limitation and provide more targeted guidance for model evaluation, we introduce the JAMA Clinical Challenge, a novel benchmark specifically designed to evaluate diagnostic reasoning. On this benchmark, PMC-Cambrian-AN achieves state-of-the-art performance with a GPT-4 score of 1.29, significantly outperforming HuatuoGPT-Vision-34B (1.13) and Claude3-Opus (1.17), demonstrating its superior diagnostic reasoning abilities.", "categories": ["cs.CL", "cs.CV"]}
+{"id": "2410.15074", "date": "2024-10-19", "title": "LLaVA-Ultra: Large Chinese Language and Vision Assistant for Ultrasound", "abstract": "Multimodal Large Language Model (MLLM) has recently garnered attention as a prominent research focus. By harnessing powerful LLM, it facilitates a transition of conversational generative AI from unimodal text to performing multimodal tasks. This boom begins to significantly impact medical field. However, general visual language model (VLM) lacks sophisticated comprehension for medical visual question answering (Med-VQA). Even models specifically tailored for medical domain tend to produce vague answers with weak visual relevance. In this paper, we propose a fine-grained adaptive VLM architecture for Chinese medical visual conversations through parameter-efficient tuning. Specifically, we devise a fusion module with fine-grained vision encoders to achieve enhancement for subtle medical visual semantics. Then we note data redundancy common to medical scenes is ignored in most prior works. In cases of a single text paired with multiple figures, we utilize weighted scoring with knowledge distillation to adaptively screen valid images mirroring text descriptions. For execution, we leverage a large-scale multimodal Chinese ultrasound dataset obtained from the hospital. We create instruction-following data based on text from professional doctors, which ensures effective tuning. With enhanced model and quality data, our Large Chinese Language and Vision Assistant for Ultrasound (LLaVA-Ultra) shows strong capability and robustness to medical scenarios. On three Med-VQA datasets, LLaVA-Ultra surpasses previous state-of-the-art models on various metrics.", "categories": ["cs.AI", "cs.CV"]}
+{"id": "2410.16662", "date": "2024-10-22", "title": "Visual Question Answering in Ophthalmology: A Progressive and Practical Perspective", "abstract": "Accurate diagnosis of ophthalmic diseases relies heavily on the interpretation of multimodal ophthalmic images, a process often time-consuming and expertise-dependent. Visual Question Answering (VQA) presents a potential interdisciplinary solution by merging computer vision and natural language processing to comprehend and respond to queries about medical images. This review article explores the recent advancements and future prospects of VQA in ophthalmology from both theoretical and practical perspectives, aiming to provide eye care professionals with a deeper understanding and tools for leveraging the underlying models. Additionally, we discuss the promising trend of large language models (LLM) in enhancing various components of the VQA framework to adapt to multimodal ophthalmic tasks. Despite the promising outlook, ophthalmic VQA still faces several challenges, including the scarcity of annotated multimodal image datasets, the necessity of comprehensive and unified evaluation methods, and the obstacles to achieving effective real-world applications. This article highlights these challenges and clarifies future directions for advancing ophthalmic VQA with LLMs. The development of LLM-based ophthalmic VQA systems calls for collaborative efforts between medical professionals and AI experts to overcome existing obstacles and advance the diagnosis and care of eye diseases.", "categories": ["cs.AI", "cs.CV"]}
+{"id": "2410.20327", "date": "2024-10-27", "title": "R-LLaVA: Improving Med-VQA Understanding through Visual Region of Interest", "abstract": "Artificial intelligence has made significant strides in medical visual question answering (Med-VQA), yet prevalent studies often interpret images holistically, overlooking the visual regions of interest that may contain crucial information, potentially aligning with a doctor's prior knowledge that can be incorporated with minimal annotations (e.g., bounding boxes). To address this gap, this paper introduces R-LLaVA, designed to enhance biomedical VQA understanding by integrating simple medical annotations as prior knowledge directly into the image space through CLIP. These annotated visual regions of interest are then fed into the LLaVA model during training, aiming to enrich the model's understanding of biomedical queries. Experimental evaluation on four standard Med-VQA datasets demonstrates R-LLaVA's superiority over existing state-of-the-art (SoTA) methods. Additionally, to verify the model's capability in visual comprehension, a novel multiple-choice medical visual understanding dataset is introduced, confirming the positive impact of focusing on visual regions of interest in advancing biomedical VQA understanding.", "categories": ["cs.AI", "cs.CV"]}
+{"id": "2410.21000", "date": "2024-10-28", "title": "Efficient Bilinear Attention-based Fusion for Medical Visual Question Answering", "abstract": "Medical Visual Question Answering (MedVQA) has attracted growing interest at the intersection of medical image understanding and natural language processing for clinical applications. By interpreting medical images and providing precise answers to relevant clinical inquiries, MedVQA has the potential to support diagnostic decision-making and reduce workload across various fields like radiology. While recent approaches rely heavily on unified large pre-trained Visual-Language Models, research on more efficient fusion mechanisms remains relatively limited in this domain. In this paper, we introduce a fusion model, OMniBAN, that integrates Orthogonality loss, Multi-head attention, and a Bilinear Attention Network to achieve high computational efficiency as well as solid performance. We conduct comprehensive experiments and demonstrate how bilinear attention fusion can approximate the performance of larger fusion models like cross-modal Transformer. Our results show that OMniBAN requires fewer parameters (approximately 2/3 of Transformer-based Co-Attention) and substantially lower FLOPs (approximately 1/4), while achieving comparable overall performance and even slight improvements on closed-ended questions on two key MedVQA benchmarks. This balance between efficiency and accuracy suggests that OMniBAN could be a viable option for real-world medical image question answering, where computational resources are often constrained.", "categories": ["cs.AI", "cs.CV"]}
+{"id": "2411.01445", "date": "2024-11-03", "title": "A Visual Question Answering Method for SAR Ship: Breaking the Requirement for Multimodal Dataset Construction and Model Fine-Tuning", "abstract": "Current visual question answering (VQA) tasks often require constructing multimodal datasets and fine-tuning visual language models, which demands significant time and resources. This has greatly hindered the application of VQA to downstream tasks, such as ship information analysis based on Synthetic Aperture Radar (SAR) imagery. To address this challenge, this letter proposes a novel VQA approach that integrates object detection networks with visual language models, specifically designed for analyzing ships in SAR images. This integration aims to enhance the capabilities of VQA systems, focusing on aspects such as ship location, density, and size analysis, as well as risk behavior detection. Initially, we conducted baseline experiments using YOLO networks on two representative SAR ship detection datasets, SSDD and HRSID, to assess each model's performance in terms of detection accuracy. Based on these results, we selected the optimal model, YOLOv8n, as the most suitable detection network for this task. Subsequently, leveraging the vision-language model Qwen2-VL, we designed and implemented a VQA task specifically for SAR scenes. This task employs the ship location and size information output by the detection network to generate multi-turn dialogues and scene descriptions for SAR imagery. Experimental results indicate that this method not only enables fundamental SAR scene question-answering without the need for additional datasets or fine-tuning but also dynamically adapts to complex, multi-turn dialogue requirements, demonstrating robust semantic understanding and adaptability.", "categories": ["cs.CV"]}
+{"id": "2411.02210", "date": "2024-11-04", "title": "One VLM to Keep it Learning: Generation and Balancing for Data-free Continual Visual Question Answering", "abstract": "Vision-Language Models (VLMs) have shown significant promise in Visual Question Answering (VQA) tasks by leveraging web-scale multimodal datasets. However, these models often struggle with continual learning due to catastrophic forgetting when adapting to new tasks. As an effective remedy to mitigate catastrophic forgetting, rehearsal strategy uses the data of past tasks upon learning new task. However, such strategy incurs the need of storing past data, which might not be feasible due to hardware constraints or privacy concerns. In this work, we propose the first data-free method that leverages the language generation capability of a VLM, instead of relying on external models, to produce pseudo-rehearsal data for addressing continual VQA. Our proposal, named as GaB, generates pseudo-rehearsal data by posing previous task questions on new task data. Yet, despite being effective, the distribution of generated questions skews towards the most frequently posed questions due to the limited and task-specific training data. To mitigate this issue, we introduce a pseudo-rehearsal balancing module that aligns the generated data towards the ground-truth data distribution using either the question meta-statistics or an unsupervised clustering method. We evaluate our proposed method on two recent benchmarks, \\ie VQACL-VQAv2 and CLOVE-function benchmarks. GaB outperforms all the data-free baselines with substantial improvement in maintaining VQA performance across evolving tasks, while being on-par with methods with access to the past data.", "categories": ["cs.CV"]}
+{"id": "2411.02722", "date": "2024-11-05", "title": "Multimodal Commonsense Knowledge Distillation for Visual Question Answering", "abstract": "Existing Multimodal Large Language Models (MLLMs) and Visual Language Pretrained Models (VLPMs) have shown remarkable performances in the general Visual Question Answering (VQA). However, these models struggle with VQA questions that require external commonsense knowledge due to the challenges in generating high-quality prompts and the high computational costs of fine-tuning. In this work, we propose a novel graph-based multimodal commonsense knowledge distillation framework that constructs a unified relational graph over commonsense knowledge, visual objects and questions through a Graph Convolutional Network (GCN) following a teacher-student environment. This proposed framework is flexible with any type of teacher and student models without further fine-tuning, and has achieved competitive performances on the ScienceQA dataset.", "categories": ["cs.AI", "cs.CL"]}
+{"id": "2411.04118", "date": "2024-11-06", "title": "Medical Adaptation of Large Language and Vision-Language Models: Are We Making Progress?", "abstract": "Several recent works seek to develop foundation models specifically for medical applications, adapting general-purpose large language models (LLMs) and vision-language models (VLMs) via continued pretraining on publicly available biomedical corpora. These works typically claim that such domain-adaptive pretraining (DAPT) improves performance on downstream medical tasks, such as answering medical licensing exam questions. In this paper, we compare seven public \"medical\" LLMs and two VLMs against their corresponding base models, arriving at a different conclusion: all medical VLMs and nearly all medical LLMs fail to consistently improve over their base models in the zero-/few-shot prompting regime for medical question-answering (QA) tasks. For instance, across the tasks and model pairs we consider in the 3-shot setting, medical LLMs only outperform their base models in 12.1% of cases, reach a (statistical) tie in 49.8% of cases, and are significantly worse than their base models in the remaining 38.2% of cases. Our conclusions are based on (i) comparing each medical model head-to-head, directly against the corresponding base model; (ii) optimizing the prompts for each model separately; and (iii) accounting for statistical uncertainty in comparisons. While these basic practices are not consistently adopted in the literature, our ablations show that they substantially impact conclusions. Our findings suggest that state-of-the-art general-domain models may already exhibit strong medical knowledge and reasoning capabilities, and offer recommendations to strengthen the conclusions of future studies.", "categories": ["cs.AI", "cs.CL", "cs.LG"]}
+{"id": "2411.07516", "date": "2024-11-12", "title": "SparrowVQE: Visual Question Explanation for Course Content Understanding", "abstract": "Visual Question Answering (VQA) research seeks to create AI systems to answer natural language questions in images, yet VQA methods often yield overly simplistic and short answers. This paper aims to advance the field by introducing Visual Question Explanation (VQE), which enhances the ability of VQA to provide detailed explanations rather than brief responses and address the need for more complex interaction with visual content. We first created an MLVQE dataset from a 14-week streamed video machine learning course, including 885 slide images, 110,407 words of transcripts, and 9,416 designed question-answer (QA) pairs. Next, we proposed a novel SparrowVQE, a small 3 billion parameters multimodal model. We trained our model with a three-stage training mechanism consisting of multimodal pre-training (slide images and transcripts feature alignment), instruction tuning (tuning the pre-trained model with transcripts and QA pairs), and domain fine-tuning (fine-tuning slide image and QA pairs). Eventually, our SparrowVQE can understand and connect visual information using the SigLIP model with transcripts using the Phi-2 language model with an MLP adapter. Experimental results demonstrate that our SparrowVQE achieves better performance in our developed MLVQE dataset and outperforms state-of-the-art methods in the other five benchmark VQA datasets. The source code is available at \\url{https://github.com/YoushanZhang/SparrowVQE}.", "categories": ["cs.CL", "cs.CV"]}
+{"id": "2411.08870", "date": "2024-11-13", "title": "The Limited Impact of Medical Adaptation of Large Language and Vision-Language Models", "abstract": "Several recent works seek to adapt general-purpose large language models (LLMs) and vision-language models (VLMs) for medical applications through continued pretraining on publicly available biomedical corpora. These works typically claim that such domain-adaptive pretraining improves performance on various downstream medical tasks, such as answering medical exam questions. In this paper, we compare ten \"medical\" LLMs and two VLMs against their corresponding base models, arriving at a different conclusion: all medical VLMs and nearly all medical LLMs fail to consistently improve over their base models in the zero-/few-shot prompting and supervised fine-tuning regimes for medical question answering (QA). For instance, on clinical-note-based QA tasks in the 3-shot setting, medical LLMs outperform their base models in only 26.7% of cases, reach a (statistical) tie in 16.7% of cases, and perform significantly worse in the remaining 56.7% of cases. Our conclusions are based on (i) comparing each medical model directly against its base model; (ii) optimizing the prompts for each model separately in zero-/few-shot prompting; and (iii) accounting for statistical uncertainty in comparisons. Our findings suggest that state-of-the-art general-domain models may already exhibit strong medical knowledge and reasoning capabilities, and offer recommendations to strengthen the conclusions of future studies.", "categories": ["cs.AI", "cs.CL", "cs.LG"]}
+{"id": "2411.09834", "date": "2024-11-14", "title": "A Benchmark for Long-Form Medical Question Answering", "abstract": "There is a lack of benchmarks for evaluating large language models (LLMs) in long-form medical question answering (QA). Most existing medical QA evaluation benchmarks focus on automatic metrics and multiple-choice questions. While valuable, these benchmarks fail to fully capture or assess the complexities of real-world clinical applications where LLMs are being deployed. Furthermore, existing studies on evaluating long-form answer generation in medical QA are primarily closed-source, lacking access to human medical expert annotations, which makes it difficult to reproduce results and enhance existing baselines. In this work, we introduce a new publicly available benchmark featuring real-world consumer medical questions with long-form answer evaluations annotated by medical doctors. We performed pairwise comparisons of responses from various open and closed-source medical and general-purpose LLMs based on criteria such as correctness, helpfulness, harmfulness, and bias. Additionally, we performed a comprehensive LLM-as-a-judge analysis to study the alignment between human judgments and LLMs. Our preliminary results highlight the strong potential of open LLMs in medical QA compared to leading closed models. Code & Data: https://github.com/lavita-ai/medical-eval-sphere", "categories": ["cs.AI", "cs.CL"]}
+{"id": "2411.10937", "date": "2024-11-17", "title": "Memory-Augmented Multimodal LLMs for Surgical VQA via Self-Contained Inquiry", "abstract": "Comprehensively understanding surgical scenes in Surgical Visual Question Answering (Surgical VQA) requires reasoning over multiple objects. Previous approaches address this task using cross-modal fusion strategies to enhance reasoning ability. However, these methods often struggle with limited scene understanding and question comprehension, and some rely on external resources (e.g., pre-extracted object features), which can introduce errors and generalize poorly across diverse surgical environments. To address these challenges, we propose SCAN, a simple yet effective memory-augmented framework that leverages Multimodal LLMs to improve surgical context comprehension via Self-Contained Inquiry. SCAN operates autonomously, generating two types of memory for context augmentation: Direct Memory (DM), which provides multiple candidates (or hints) to the final answer, and Indirect Memory (IM), which consists of self-contained question-hint pairs to capture broader scene context. DM directly assists in answering the question, while IM enhances understanding of the surgical scene beyond the immediate query. Reasoning over these object-aware memories enables the model to accurately interpret images and respond to questions. Extensive experiments on three publicly available Surgical VQA datasets demonstrate that SCAN achieves state-of-the-art performance, offering improved accuracy and robustness across various surgical scenarios.", "categories": ["cs.CL", "cs.CV"]}
+{"id": "2411.11150", "date": "2024-11-17", "title": "A Comprehensive Survey on Visual Question Answering Datasets and Algorithms", "abstract": "Visual question answering (VQA) refers to the problem where, given an image and a natural language question about the image, a correct natural language answer has to be generated. A VQA model has to demonstrate both the visual understanding of the image and the semantic understanding of the question, demonstrating reasoning capability. Since the inception of this field, a plethora of VQA datasets and models have been published. In this article, we meticulously analyze the current state of VQA datasets and models, while cleanly dividing them into distinct categories and then summarizing the methodologies and characteristics of each category. We divide VQA datasets into four categories: (1) available datasets that contain a rich collection of authentic images, (2) synthetic datasets that contain only synthetic images produced through artificial means, (3) diagnostic datasets that are specially designed to test model performance in a particular area, e.g., understanding the scene text, and (4) KB (Knowledge-Based) datasets that are designed to measure a model's ability to utilize outside knowledge. Concurrently, we explore six main paradigms of VQA models: fusion, where we discuss different methods of fusing information between visual and textual modalities; attention, the technique of using information from one modality to filter information from another; external knowledge base, where we discuss different models utilizing outside information; composition or reasoning, where we analyze techniques to answer advanced questions that require complex reasoning steps; explanation, which is the process of generating visual and textual descriptions to verify sound reasoning; and graph models, which encode and manipulate relationships through nodes in a graph. We also discuss some miscellaneous topics, such as scene text understanding, counting, and bias reduction.", "categories": ["cs.CV"]}
+{"id": "2411.14795", "date": "2024-11-22", "title": "De-biased Multimodal Electrocardiogram Analysis", "abstract": "Multimodal large language models (MLLMs) are increasingly being applied in the medical field, particularly in medical imaging. However, developing MLLMs for ECG signals, which are crucial in clinical settings, has been a significant challenge beyond medical imaging. Previous studies have attempted to address this by converting ECGs into several text tags using an external classifier in a training-free manner. However, this approach significantly compresses the information in ECGs and underutilizes the reasoning capabilities of LLMs. In this work, we directly feed the embeddings of ECGs into the LLM through a projection layer, retaining more information about ECGs and better leveraging the reasoning abilities of LLMs. Our method can also effectively handle a common situation in clinical practice where it is necessary to compare two ECGs taken at different times. Recent studies found that MLLMs may rely solely on text input to provide answers, ignoring inputs from other modalities. We analyzed this phenomenon from a causal perspective in the context of ECG MLLMs and discovered that the confounder, severity of illness, introduces a spurious correlation between the question and answer, leading the model to rely on this spurious correlation and ignore the ECG input. Such models do not comprehend the ECG input and perform poorly in adversarial tests where different expressions of the same question are used in the training and testing sets. We designed a de-biased pre-training method to eliminate the confounder's effect according to the theory of backdoor adjustment. Our model performed well on the ECG-QA task under adversarial testing and demonstrated zero-shot capabilities. An interesting random ECG test further validated that our model effectively understands and utilizes the input ECG signal.", "categories": ["cs.CL"]}
+{"id": "2412.00056", "date": "2024-11-24", "title": "Improving Medical Diagnostics with Vision-Language Models: Convex Hull-Based Uncertainty Analysis", "abstract": "In recent years, vision-language models (VLMs) have been applied to various fields, including healthcare, education, finance, and manufacturing, with remarkable performance. However, concerns remain regarding VLMs' consistency and uncertainty, particularly in critical applications such as healthcare, which demand a high level of trust and reliability. This paper proposes a novel approach to evaluate uncertainty in VLMs' responses using a convex hull approach on a healthcare application for Visual Question Answering (VQA). LLM-CXR model is selected as the medical VLM utilized to generate responses for a given prompt at different temperature settings, i.e., 0.001, 0.25, 0.50, 0.75, and 1.00. According to the results, the LLM-CXR VLM shows a high uncertainty at higher temperature settings. Experimental outcomes emphasize the importance of uncertainty in VLMs' responses, especially in healthcare applications.", "categories": ["cs.AI", "cs.CV"]}
+{"id": "2411.16778", "date": "2024-11-25", "title": "GEMeX: A Large-Scale, Groundable, and Explainable Medical VQA Benchmark for Chest X-ray Diagnosis", "abstract": "Medical Visual Question Answering (Med-VQA) combines computer vision and natural language processing to automatically answer clinical inquiries about medical images. However, current Med-VQA datasets exhibit two significant limitations: (1) they often lack visual and textual explanations for answers, hindering comprehension for patients and junior doctors; (2) they typically offer a narrow range of question formats, inadequately reflecting the diverse requirements in practical scenarios. These limitations pose significant challenges to the development of a reliable and user-friendly Med-VQA system. To address these challenges, we introduce a large-scale, Groundable, and Explainable Medical VQA benchmark for chest X-ray diagnosis (GEMeX), featuring several innovative components: (1) a multi-modal explainability mechanism that offers detailed visual and textual explanations for each question-answer pair, thereby enhancing answer comprehensibility; (2) four question types, open-ended, closed-ended, single-choice, and multiple-choice, to better reflect practical needs. With 151,025 images and 1,605,575 questions, GEMeX is the currently largest chest X-ray VQA dataset. Evaluation of 12 representative large vision language models (LVLMs) on GEMeX reveals suboptimal performance, underscoring the dataset's complexity. Meanwhile, we propose a strong model by fine-tuning an existing LVLM on the GEMeX training set. The substantial performance improvement showcases the dataset's effectiveness. The benchmark is available at https://www.med-vqa.com/GEMeX.", "categories": ["cs.AI", "cs.CV"]}
+{"id": "2411.17073", "date": "2024-11-26", "title": "Path-RAG: Knowledge-Guided Key Region Retrieval for Open-ended Pathology Visual Question Answering", "abstract": "Accurate diagnosis and prognosis assisted by pathology images are essential for cancer treatment selection and planning. Despite the recent trend of adopting deep-learning approaches for analyzing complex pathology images, they fall short as they often overlook the domain-expert understanding of tissue structure and cell composition. In this work, we focus on a challenging Open-ended Pathology VQA (PathVQA-Open) task and propose a novel framework named Path-RAG, which leverages HistoCartography to retrieve relevant domain knowledge from pathology images and significantly improves performance on PathVQA-Open. Admitting the complexity of pathology image analysis, Path-RAG adopts a human-centered AI approach by retrieving domain knowledge using HistoCartography to select the relevant patches from pathology images. Our experiments suggest that domain guidance can significantly boost the accuracy of LLaVA-Med from 38% to 47%, with a notable gain of 28% for H&E-stained pathology images in the PathVQA-Open dataset. For longer-form question and answer pairs, our model consistently achieves significant improvements of 32.5% in ARCH-Open PubMed and 30.6% in ARCH-Open Books on H\\&E images. Our code and dataset is available here (https://github.com/embedded-robotics/path-rag).", "categories": ["cs.AI", "cs.CV"]}
+{"id": "2411.17558", "date": "2024-11-26", "title": "Natural Language Understanding and Inference with MLLM in Visual Question Answering: A Survey", "abstract": "Visual Question Answering (VQA) is a challenge task that combines natural language processing and computer vision techniques and gradually becomes a benchmark test task in multimodal large language models (MLLMs). The goal of our survey is to provide an overview of the development of VQA and a detailed description of the latest models with high timeliness. This survey gives an up-to-date synthesis of natural language understanding of images and text, as well as the knowledge reasoning module based on image-question information on the core VQA tasks. In addition, we elaborate on recent advances in extracting and fusing modal information with vision-language pretraining models and multimodal large language models in VQA. We also exhaustively review the progress of knowledge reasoning in VQA by detailing the extraction of internal knowledge and the introduction of external knowledge. Finally, we present the datasets of VQA and different evaluation metrics and discuss possible directions for future work.", "categories": ["cs.CL", "cs.CV"]}
+{"id": "2412.00102", "date": "2024-11-27", "title": "ElectroVizQA: How well do Multi-modal LLMs perform in Electronics Visual Question Answering?", "abstract": "Multi-modal Large Language Models (MLLMs) are gaining significant attention for their ability to process multi-modal data, providing enhanced contextual understanding of complex problems. MLLMs have demonstrated exceptional capabilities in tasks such as Visual Question Answering (VQA); however, they often struggle with fundamental engineering problems, and there is a scarcity of specialized datasets for training on topics like digital electronics. To address this gap, we propose a benchmark dataset called ElectroVizQA specifically designed to evaluate MLLMs' performance on digital electronic circuit problems commonly found in undergraduate curricula. This dataset, the first of its kind tailored for the VQA task in digital electronics, comprises approximately 626 visual questions, offering a comprehensive overview of digital electronics topics. This paper rigorously assesses the extent to which MLLMs can understand and solve digital electronic circuit questions, providing insights into their capabilities and limitations within this specialized domain. By introducing this benchmark dataset, we aim to motivate further research and development in the application of MLLMs to engineering education, ultimately bridging the performance gap and enhancing the efficacy of these models in technical fields.", "categories": ["cs.CL", "cs.CV", "cs.LG"]}
+{"id": "2411.19688", "date": "2024-11-29", "title": "SURE-VQA: Systematic Understanding of Robustness Evaluation in Medical VQA Tasks", "abstract": "Vision-Language Models (VLMs) have great potential in medical tasks, like Visual Question Answering (VQA), where they could act as interactive assistants for both patients and clinicians. Yet their robustness to distribution shifts on unseen data remains a key concern for safe deployment. Evaluating such robustness requires a controlled experimental setup that allows for systematic insights into the model's behavior. However, we demonstrate that current setups fail to offer sufficiently thorough evaluations. To address this gap, we introduce a novel framework, called SURE-VQA, centered around three key requirements to overcome current pitfalls and systematically analyze VLM robustness: 1) Since robustness on synthetic shifts does not necessarily translate to real-world shifts, it should be measured on real-world shifts that are inherent to the VQA data; 2) Traditional token-matching metrics often fail to capture underlying semantics, necessitating the use of large language models (LLMs) for more accurate semantic evaluation; 3) Model performance often lacks interpretability due to missing sanity baselines, thus meaningful baselines should be reported that allow assessing the multimodal impact on the VLM. To demonstrate the relevance of this framework, we conduct a study on the robustness of various Fine-Tuning (FT) methods across three medical datasets with four types of distribution shifts. Our study highlights key insights into robustness: 1) No FT method consistently outperforms others in robustness, and 2) robustness trends are more stable across FT methods than across distribution shifts. Additionally, we find that simple sanity baselines that do not use the image data can perform surprisingly well and confirm LoRA as the best-performing FT method on in-distribution data. Code is provided at https://github.com/IML-DKFZ/sure-vqa.", "categories": ["cs.CV", "cs.LG"]}
+{"id": "2412.08169", "date": "2024-12-11", "title": "Illusory VQA: Benchmarking and Enhancing Multimodal Models on Visual Illusions", "abstract": "In recent years, Visual Question Answering (VQA) has made significant strides, particularly with the advent of multimodal models that integrate vision and language understanding. However, existing VQA datasets often overlook the complexities introduced by image illusions, which pose unique challenges for both human perception and model interpretation. In this study, we introduce a novel task called Illusory VQA, along with four specialized datasets: IllusionMNIST, IllusionFashionMNIST, IllusionAnimals, and IllusionChar. These datasets are designed to evaluate the performance of state-of-the-art multimodal models in recognizing and interpreting visual illusions. We assess the zero-shot performance of various models, fine-tune selected models on our datasets, and propose a simple yet effective solution for illusion detection using Gaussian and blur low-pass filters. We show that this method increases the performance of models significantly and in the case of BLIP-2 on IllusionAnimals without any fine-tuning, it outperforms humans. Our findings highlight the disparity between human and model perception of illusions and demonstrate that fine-tuning and specific preprocessing techniques can significantly enhance model robustness. This work contributes to the development of more human-like visual understanding in multimodal models and suggests future directions for adapting filters using learnable parameters.", "categories": ["cs.CL", "cs.CV"]}
+{"id": "2412.09278", "date": "2024-12-12", "title": "Towards a Multimodal Large Language Model with Pixel-Level Insight for Biomedicine", "abstract": "In recent years, Multimodal Large Language Models (MLLM) have achieved notable advancements, demonstrating the feasibility of developing an intelligent biomedical assistant. However, current biomedical MLLMs predominantly focus on image-level understanding and restrict interactions to textual commands, thus limiting their capability boundaries and the flexibility of usage. In this paper, we introduce a novel end-to-end multimodal large language model for the biomedical domain, named MedPLIB, which possesses pixel-level understanding. Excitingly, it supports visual question answering (VQA), arbitrary pixel-level prompts (points, bounding boxes, and free-form shapes), and pixel-level grounding. We propose a novel Mixture-of-Experts (MoE) multi-stage training strategy, which divides MoE into separate training phases for a visual-language expert model and a pixel-grounding expert model, followed by fine-tuning using MoE. This strategy effectively coordinates multitask learning while maintaining the computational cost at inference equivalent to that of a single expert model. To advance the research of biomedical MLLMs, we introduce the Medical Complex Vision Question Answering Dataset (MeCoVQA), which comprises an array of 8 modalities for complex medical imaging question answering and image region understanding. Experimental results indicate that MedPLIB has achieved state-of-the-art outcomes across multiple medical visual language tasks. More importantly, in zero-shot evaluations for the pixel grounding task, MedPLIB leads the best small and large models by margins of 19.7 and 15.6 respectively on the mDice metric. The codes, data, and model checkpoints will be made publicly available at https://github.com/ShawnHuang497/MedPLIB.", "categories": ["cs.AI", "cs.CV"]}
+{"id": "2412.11056", "date": "2024-12-15", "title": "Overview of TREC 2024 Medical Video Question Answering (MedVidQA) Track", "abstract": "One of the key goals of artificial intelligence (AI) is the development of a multimodal system that facilitates communication with the visual world (image and video) using a natural language query. Earlier works on medical question answering primarily focused on textual and visual (image) modalities, which may be inefficient in answering questions requiring demonstration. In recent years, significant progress has been achieved due to the introduction of large-scale language-vision datasets and the development of efficient deep neural techniques that bridge the gap between language and visual understanding. Improvements have been made in numerous vision-and-language tasks, such as visual captioning visual question answering, and natural language video localization. Most of the existing work on language vision focused on creating datasets and developing solutions for open-domain applications. We believe medical videos may provide the best possible answers to many first aid, medical emergency, and medical education questions. With increasing interest in AI to support clinical decision-making and improve patient engagement, there is a need to explore such challenges and develop efficient algorithms for medical language-video understanding and generation. Toward this, we introduced new tasks to foster research toward designing systems that can understand medical videos to provide visual answers to natural language questions, and are equipped with multimodal capability to generate instruction steps from the medical video. These tasks have the potential to support the development of sophisticated downstream applications that can benefit the public and medical professionals.", "categories": ["cs.CV"]}
+{"id": "2412.13736", "date": "2024-12-18", "title": "MedCoT: Medical Chain of Thought via Hierarchical Expert", "abstract": "Artificial intelligence has advanced in Medical Visual Question Answering (Med-VQA), but prevalent research tends to focus on the accuracy of the answers, often overlooking the reasoning paths and interpretability, which are crucial in clinical settings. Besides, current Med-VQA algorithms, typically reliant on singular models, lack the robustness needed for real-world medical diagnostics which usually require collaborative expert evaluation. To address these shortcomings, this paper presents MedCoT, a novel hierarchical expert verification reasoning chain method designed to enhance interpretability and accuracy in biomedical imaging inquiries. MedCoT is predicated on two principles: The necessity for explicit reasoning paths in Med-VQA and the requirement for multi-expert review to formulate accurate conclusions. The methodology involves an Initial Specialist proposing diagnostic rationales, followed by a Follow-up Specialist who validates these rationales, and finally, a consensus is reached through a vote among a sparse Mixture of Experts within the locally deployed Diagnostic Specialist, which then provides the definitive diagnosis. Experimental evaluations on four standard Med-VQA datasets demonstrate that MedCoT surpasses existing state-of-the-art approaches, providing significant improvements in performance and interpretability.", "categories": ["cs.CV"]}
+{"id": "2412.20927", "date": "2024-12-30", "title": "Enhanced Multimodal RAG-LLM for Accurate Visual Question Answering", "abstract": "Multimodal large language models (MLLMs), such as GPT-4o, Gemini, LLaVA, and Flamingo, have made significant progress in integrating visual and textual modalities, excelling in tasks like visual question answering (VQA), image captioning, and content retrieval. They can generate coherent and contextually relevant descriptions of images. However, they still face challenges in accurately identifying and counting objects and determining their spatial locations, particularly in complex scenes with overlapping or small objects. To address these limitations, we propose a novel framework based on multimodal retrieval-augmented generation (RAG), which introduces structured scene graphs to enhance object recognition, relationship identification, and spatial understanding within images. Our framework improves the MLLM's capacity to handle tasks requiring precise visual descriptions, especially in scenarios with challenging perspectives, such as aerial views or scenes with dense object arrangements. Finally, we conduct extensive experiments on the VG-150 dataset that focuses on first-person visual understanding and the AUG dataset that involves aerial imagery. The results show that our approach consistently outperforms existing MLLMs in VQA tasks, which stands out in recognizing, localizing, and quantifying objects in different spatial contexts and provides more accurate visual descriptions.", "categories": ["cs.CV"]}
+{"id": "2501.05464", "date": "2024-12-31", "title": "LLM-MedQA: Enhancing Medical Question Answering through Case Studies in Large Language Models", "abstract": "Accurate and efficient question-answering systems are essential for delivering high-quality patient care in the medical field. While Large Language Models (LLMs) have made remarkable strides across various domains, they continue to face significant challenges in medical question answering, particularly in understanding domain-specific terminologies and performing complex reasoning. These limitations undermine their effectiveness in critical medical applications. To address these issues, we propose a novel approach incorporating similar case generation within a multi-agent medical question-answering (MedQA) system. Specifically, we leverage the Llama3.1:70B model, a state-of-the-art LLM, in a multi-agent architecture to enhance performance on the MedQA dataset using zero-shot learning. Our method capitalizes on the model's inherent medical knowledge and reasoning capabilities, eliminating the need for additional training data. Experimental results show substantial performance gains over existing benchmark models, with improvements of 7% in both accuracy and F1-score across various medical QA tasks. Furthermore, we examine the model's interpretability and reliability in addressing complex medical queries. This research not only offers a robust solution for medical question answering but also establishes a foundation for broader applications of LLMs in the medical domain.", "categories": ["cs.AI", "cs.CL"]}

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+{"id": "2501.01371", "date": "2025-01-02", "title": "CLIP-UP: CLIP-Based Unanswerable Problem Detection for Visual Question Answering", "abstract": "Vision-Language Models (VLMs) demonstrate remarkable capabilities in visual understanding and reasoning, such as in Visual Question Answering (VQA), where the model is asked a question related to a visual input. Still, these models can make distinctly unnatural errors, for example, providing (wrong) answers to unanswerable VQA questions, such as questions asking about objects that do not appear in the image. To address this issue, we propose CLIP-UP: CLIP-based Unanswerable Problem detection, a novel lightweight method for equipping VLMs with the ability to withhold answers to unanswerable questions. CLIP-UP leverages CLIP-based similarity measures to extract question-image alignment information to detect unanswerability, requiring efficient training of only a few additional layers, while keeping the original VLMs' weights unchanged. Tested across several models, CLIP-UP achieves significant improvements on benchmarks assessing unanswerability in both multiple-choice and open-ended VQA, surpassing other methods, while preserving original performance on other tasks.", "categories": ["cs.CV"]}
+{"id": "2501.02385", "date": "2025-01-04", "title": "Guiding Medical Vision-Language Models with Explicit Visual Prompts: Framework Design and Comprehensive Exploration of Prompt Variations", "abstract": "While mainstream vision-language models (VLMs) have advanced rapidly in understanding image level information, they still lack the ability to focus on specific areas designated by humans. Rather, they typically rely on large volumes of high-quality image-text paired data to learn and generate posterior attention maps. To address this critical issue, we propose leveraging visual prompts:simple visual markers in various forms to guide and enhance the formation of region-specific attention. Thus, we introduce MedVP, a pioneering framework that integrates medical entity extraction, visual prompt generation, and dataset adaptation for visual prompt guided fine-tuning. We successfully outperform recent state-of-the-art large models across multiple medical VQA datasets. Extensive experiments and Human evaluation are conducted to analyze the impact of different visual prompt forms and how they contribute to performance improvement. The results demonstrate both the effectiveness and clinical significance of our approach.", "categories": ["cs.CL", "cs.CV"]}
+{"id": "2501.03939", "date": "2025-01-07", "title": "Visual question answering: from early developments to recent advances -- a survey", "abstract": "Visual Question Answering (VQA) is an evolving research field aimed at enabling machines to answer questions about visual content by integrating image and language processing techniques such as feature extraction, object detection, text embedding, natural language understanding, and language generation. With the growth of multimodal data research, VQA has gained significant attention due to its broad applications, including interactive educational tools, medical image diagnosis, customer service, entertainment, and social media captioning. Additionally, VQA plays a vital role in assisting visually impaired individuals by generating descriptive content from images. This survey introduces a taxonomy of VQA architectures, categorizing them based on design choices and key components to facilitate comparative analysis and evaluation. We review major VQA approaches, focusing on deep learning-based methods, and explore the emerging field of Large Visual Language Models (LVLMs) that have demonstrated success in multimodal tasks like VQA. The paper further examines available datasets and evaluation metrics essential for measuring VQA system performance, followed by an exploration of real-world VQA applications. Finally, we highlight ongoing challenges and future directions in VQA research, presenting open questions and potential areas for further development. This survey serves as a comprehensive resource for researchers and practitioners interested in the latest advancements and future", "categories": ["cs.CV"]}
+{"id": "2501.07109", "date": "2025-01-13", "title": "The Quest for Visual Understanding: A Journey Through the Evolution of Visual Question Answering", "abstract": "Visual Question Answering (VQA) is an interdisciplinary field that bridges the gap between computer vision (CV) and natural language processing(NLP), enabling Artificial Intelligence(AI) systems to answer questions about images. Since its inception in 2015, VQA has rapidly evolved, driven by advances in deep learning, attention mechanisms, and transformer-based models. This survey traces the journey of VQA from its early days, through major breakthroughs, such as attention mechanisms, compositional reasoning, and the rise of vision-language pre-training methods. We highlight key models, datasets, and techniques that shaped the development of VQA systems, emphasizing the pivotal role of transformer architectures and multimodal pre-training in driving recent progress. Additionally, we explore specialized applications of VQA in domains like healthcare and discuss ongoing challenges, such as dataset bias, model interpretability, and the need for common-sense reasoning. Lastly, we discuss the emerging trends in large multimodal language models and the integration of external knowledge, offering insights into the future directions of VQA. This paper aims to provide a comprehensive overview of the evolution of VQA, highlighting both its current state and potential advancements.", "categories": ["cs.CV"]}
+{"id": "2501.09213", "date": "2025-01-16", "title": "FineMedLM-o1: Enhancing Medical Knowledge Reasoning Ability of LLM from Supervised Fine-Tuning to Test-Time Training", "abstract": "Recent advancements in large language models (LLMs) have shown promise in medical applications such as disease diagnosis and treatment planning. However, most existing medical LLMs struggle with the deep reasoning required for complex medical problems, such as differential diagnosis and medication recommendations. We propose FineMedLM-o1, which leverages high-quality medical synthetic data and long-form reasoning data for Supervised Fine-Tuning (SFT) and Direct Preference Optimization (DPO), enabling advanced dialogue and deep reasoning capabilities. Additionally, we introduce Test-Time Training (TTT) in the medical domain for the first time, facilitating domain adaptation and ensuring reliable, accurate reasoning. Experimental results demonstrate that FineMedLM-o1 achieves a 23% average performance improvement over prior models on key medical benchmarks. Furthermore, the introduction of TTT provides an additional 14% performance boost, highlighting its effectiveness in enhancing medical reasoning capabilities. To support this process, we also propose a novel method for synthesizing medical dialogue. Compared to other open-source datasets, our dataset stands out as superior in both quality and complexity. The project and data will be released on GitHub.", "categories": ["cs.CL"]}
+{"id": "2501.15370", "date": "2025-01-26", "title": "Scaling Large Vision-Language Models for Enhanced Multimodal Comprehension In Biomedical Image Analysis", "abstract": "Large language models (LLMs) have demonstrated immense capabilities in understanding textual data and are increasingly being adopted to help researchers accelerate scientific discovery through knowledge extraction (information retrieval), knowledge distillation (summarizing key findings and methodologies into concise forms), and knowledge synthesis (aggregating information from multiple scientific sources to address complex queries, generate hypothesis and formulate experimental plans). However, scientific data often exists in both visual and textual modalities. Vision language models (VLMs) address this by incorporating a pretrained vision backbone for processing images and a cross-modal projector that adapts image tokens into the LLM dimensional space, thereby providing richer multimodal comprehension. Nevertheless, off-the-shelf VLMs show limited capabilities in handling domain-specific data and are prone to hallucinations. We developed intelligent assistants finetuned from LLaVA models to enhance multimodal understanding in low-dose radiation therapy (LDRT)-a benign approach used in the treatment of cancer-related illnesses. Using multilingual data from 42,673 articles, we devise complex reasoning and detailed description tasks for visual question answering (VQA) benchmarks. Our assistants, trained on 50,882 image-text pairs, demonstrate superior performance over base models as evaluated using LLM-as-a-judge approach, particularly in reducing hallucination and improving domain-specific comprehension.", "categories": ["cs.AI", "cs.CV"]}
+{"id": "2502.01243", "date": "2025-02-03", "title": "OphthBench: A Comprehensive Benchmark for Evaluating Large Language Models in Chinese Ophthalmology", "abstract": "Large language models (LLMs) have shown significant promise across various medical applications, with ophthalmology being a notable area of focus. Many ophthalmic tasks have shown substantial improvement through the integration of LLMs. However, before these models can be widely adopted in clinical practice, evaluating their capabilities and identifying their limitations is crucial. To address this research gap and support the real-world application of LLMs, we introduce the OphthBench, a specialized benchmark designed to assess LLM performance within the context of Chinese ophthalmic practices. This benchmark systematically divides a typical ophthalmic clinical workflow into five key scenarios: Education, Triage, Diagnosis, Treatment, and Prognosis. For each scenario, we developed multiple tasks featuring diverse question types, resulting in a comprehensive benchmark comprising 9 tasks and 591 questions. This comprehensive framework allows for a thorough assessment of LLMs' capabilities and provides insights into their practical application in Chinese ophthalmology. Using this benchmark, we conducted extensive experiments and analyzed the results from 39 popular LLMs. Our evaluation highlights the current gap between LLM development and its practical utility in clinical settings, providing a clear direction for future advancements. By bridging this gap, we aim to unlock the potential of LLMs and advance their development in ophthalmology.", "categories": ["cs.AI", "cs.CL"]}
+{"id": "2502.05928", "date": "2025-02-09", "title": "ClinKD: Cross-Modal Clinical Knowledge Distiller For Multi-Task Medical Images", "abstract": "Medical Visual Question Answering (Med-VQA) represents a critical and challenging subtask within the general VQA domain. Despite significant advancements in general VQA, multimodal large language models (MLLMs) still exhibit substantial limitations when handling multi-task VQA scenarios. These limitations manifest through erroneous spatial localization and misinterpretation of medical images, which primarily arise from two fundamental issues: inadequate image-text alignment and insufficient domain-specified knowledge for medical applications. To address these issues, we introduce the Cross-Modal Clinical Knowledge Distiller (ClinKD), an innovative framework designed to enhance image-text alignment and establish more effective medical knowledge transformation mechanisms, which enables MLLMs to perform better even when lacking prior medical knowledge. Our extensive experimental evaluations demonstrate that the ClinKD achieves state-of-the-art performance on several datasets which are challenging for Med-VQA task. The results indicate that our approach not only significantly improves image-text alignment but also effectively enables MLLMs to adapt to the medical knowledge. The source code for ClinKD is available at: https://github.com/overloadedHenry/ClinKD.", "categories": ["cs.CV"]}
+{"id": "2502.11651", "date": "2025-02-17", "title": "MMXU: A Multi-Modal and Multi-X-ray Understanding Dataset for Disease Progression", "abstract": "Large vision-language models (LVLMs) have shown great promise in medical applications, particularly in visual question answering (MedVQA) and diagnosis from medical images. However, existing datasets and models often fail to consider critical aspects of medical diagnostics, such as the integration of historical records and the analysis of disease progression over time. In this paper, we introduce MMXU (Multimodal and MultiX-ray Understanding), a novel dataset for MedVQA that focuses on identifying changes in specific regions between two patient visits. Unlike previous datasets that primarily address single-image questions, MMXU enables multi-image questions, incorporating both current and historical patient data. We demonstrate the limitations of current LVLMs in identifying disease progression on MMXU-\\textit{test}, even those that perform well on traditional benchmarks. To address this, we propose a MedRecord-Augmented Generation (MAG) approach, incorporating both global and regional historical records. Our experiments show that integrating historical records significantly enhances diagnostic accuracy by at least 20\\%, bridging the gap between current LVLMs and human expert performance. Additionally, we fine-tune models with MAG on MMXU-\\textit{dev}, which demonstrates notable improvements. We hope this work could illuminate the avenue of advancing the use of LVLMs in medical diagnostics by emphasizing the importance of historical context in interpreting medical images. Our dataset is released at github: https://github.com/linjiemu/MMXU.", "categories": ["cs.AI", "cs.CV"]}
+{"id": "2502.14149", "date": "2025-02-19", "title": "PitVQA++: Vector Matrix-Low-Rank Adaptation for Open-Ended Visual Question Answering in Pituitary Surgery", "abstract": "Vision-Language Models (VLMs) in visual question answering (VQA) offer a unique opportunity to enhance intra-operative decision-making, promote intuitive interactions, and significantly advancing surgical education. However, the development of VLMs for surgical VQA is challenging due to limited datasets and the risk of overfitting and catastrophic forgetting during full fine-tuning of pretrained weights. While parameter-efficient techniques like Low-Rank Adaptation (LoRA) and Matrix of Rank Adaptation (MoRA) address adaptation challenges, their uniform parameter distribution overlooks the feature hierarchy in deep networks, where earlier layers, that learn general features, require more parameters than later ones. This work introduces PitVQA++ with an open-ended PitVQA dataset and vector matrix-low-rank adaptation (Vector-MoLoRA), an innovative VLM fine-tuning approach for adapting GPT-2 to pituitary surgery. Open-Ended PitVQA comprises around 101,803 frames from 25 procedural videos with 745,972 question-answer sentence pairs, covering key surgical elements such as phase and step recognition, context understanding, tool detection, localization, and interactions recognition. Vector-MoLoRA incorporates the principles of LoRA and MoRA to develop a matrix-low-rank adaptation strategy that employs vector ranking to allocate more parameters to earlier layers, gradually reducing them in the later layers. Our approach, validated on the Open-Ended PitVQA and EndoVis18-VQA datasets, effectively mitigates catastrophic forgetting while significantly enhancing performance over recent baselines. Furthermore, our risk-coverage analysis highlights its enhanced reliability and trustworthiness in handling uncertain predictions. Our source code and dataset is available at~\\url{https://github.com/HRL-Mike/PitVQA-Plus}.", "categories": ["cs.AI", "cs.CV"]}
+{"id": "2502.14827", "date": "2025-02-20", "title": "Exploring Advanced Techniques for Visual Question Answering: A Comprehensive Comparison", "abstract": "Visual Question Answering (VQA) has emerged as a pivotal task in the intersection of computer vision and natural language processing, requiring models to understand and reason about visual content in response to natural language questions. Analyzing VQA datasets is essential for developing robust models that can handle the complexities of multimodal reasoning. Several approaches have been developed to examine these datasets, each offering distinct perspectives on question diversity, answer distribution, and visual-textual correlations. Despite significant progress, existing VQA models face challenges related to dataset bias, limited model complexity, commonsense reasoning gaps, rigid evaluation methods, and generalization to real world scenarios. This paper offers a detailed study of the original VQA dataset, baseline models and methods along with a comparative study of five advanced VQA models, ABC-CNN, KICNLE, Masked Vision and Language Modeling, BLIP-2, and OFA, each employing distinct methods to address these ongoing challenges.", "categories": ["cs.AI", "cs.CV", "cs.LG"]}
+{"id": "2502.19634", "date": "2025-02-26", "title": "MedVLM-R1: Incentivizing Medical Reasoning Capability of Vision-Language Models (VLMs) via Reinforcement Learning", "abstract": "Reasoning is a critical frontier for advancing medical image analysis, where transparency and trustworthiness play a central role in both clinician trust and regulatory approval. Although Medical Visual Language Models (VLMs) show promise for radiological tasks, most existing VLMs merely produce final answers without revealing the underlying reasoning. To address this gap, we introduce MedVLM-R1, a medical VLM that explicitly generates natural language reasoning to enhance transparency and trustworthiness. Instead of relying on supervised fine-tuning (SFT), which often suffers from overfitting to training distributions and fails to foster genuine reasoning, MedVLM-R1 employs a reinforcement learning framework that incentivizes the model to discover human-interpretable reasoning paths without using any reasoning references. Despite limited training data (600 visual question answering samples) and model parameters (2B), MedVLM-R1 boosts accuracy from 55.11% to 78.22% across MRI, CT, and X-ray benchmarks, outperforming larger models trained on over a million samples. It also demonstrates robust domain generalization under out-of-distribution tasks. By unifying medical image analysis with explicit reasoning, MedVLM-R1 marks a pivotal step toward trustworthy and interpretable AI in clinical practice. Inference model is available at: https://huggingface.co/JZPeterPan/MedVLM-R1.", "categories": ["cs.AI", "cs.CV"]}
+{"id": "2503.00413", "date": "2025-03-01", "title": "CL-MoE: Enhancing Multimodal Large Language Model with Dual Momentum Mixture-of-Experts for Continual Visual Question Answering", "abstract": "Multimodal large language models (MLLMs) have garnered widespread attention from researchers due to their remarkable understanding and generation capabilities in visual language tasks (e.g., visual question answering). However, the rapid pace of knowledge updates in the real world makes offline training of MLLMs costly, and when faced with non-stationary data streams, MLLMs suffer from catastrophic forgetting during learning. In this paper, we propose an MLLMs-based dual momentum Mixture-of-Experts (CL-MoE) framework for continual visual question answering (VQA). We integrate MLLMs with continual learning to utilize the rich commonsense knowledge in LLMs. We introduce a Dual-Router MoE (RMoE) strategy to select the global and local experts using task-level and instance-level routers, to robustly assign weights to the experts most appropriate for the task. Then, we design a dynamic Momentum MoE (MMoE) to update the parameters of experts dynamically based on the relationships between the experts and tasks/instances, so that the model can absorb new knowledge while maintaining existing knowledge. The extensive experimental results indicate that our method achieves state-of-the-art performance on 10 VQA tasks, proving the effectiveness of our approach.", "categories": ["cs.CV", "cs.LG"]}
+{"id": "2503.00901", "date": "2025-03-02", "title": "FunBench: Benchmarking Fundus Reading Skills of MLLMs", "abstract": "Multimodal Large Language Models (MLLMs) have shown significant potential in medical image analysis. However, their capabilities in interpreting fundus images, a critical skill for ophthalmology, remain under-evaluated. Existing benchmarks lack fine-grained task divisions and fail to provide modular analysis of its two key modules, i.e., large language model (LLM) and vision encoder (VE). This paper introduces FunBench, a novel visual question answering (VQA) benchmark designed to comprehensively evaluate MLLMs' fundus reading skills. FunBench features a hierarchical task organization across four levels (modality perception, anatomy perception, lesion analysis, and disease diagnosis). It also offers three targeted evaluation modes: linear-probe based VE evaluation, knowledge-prompted LLM evaluation, and holistic evaluation. Experiments on nine open-source MLLMs plus GPT-4o reveal significant deficiencies in fundus reading skills, particularly in basic tasks such as laterality recognition. The results highlight the limitations of current MLLMs and emphasize the need for domain-specific training and improved LLMs and VEs.", "categories": ["cs.CV"]}
+{"id": "2503.02476", "date": "2025-03-04", "title": "BioD2C: A Dual-level Semantic Consistency Constraint Framework for Biomedical VQA", "abstract": "Biomedical visual question answering (VQA) has been widely studied and has demonstrated significant application value and potential in fields such as assistive medical diagnosis. Despite their success, current biomedical VQA models perform multimodal information interaction only at the model level within large language models (LLMs), leading to suboptimal multimodal semantic alignment when dealing with complex tasks. To address this issue, we propose BioD2C: a novel Dual-level Semantic Consistency Constraint Framework for Biomedical VQA, which achieves dual-level semantic interaction alignment at both the model and feature levels, enabling the model to adaptively learn visual features based on the question. Specifically, we firstly integrate textual features into visual features via an image-text fusion mechanism as feature-level semantic interaction, obtaining visual features conditioned on the given text; and then introduce a text-queue-based cross-modal soft semantic loss function to further align the image semantics with the question semantics. Specifically, in this work, we establish a new dataset, BioVGQ, to address inherent biases in prior datasets by filtering manually-altered images and aligning question-answer pairs with multimodal context, and train our model on this dataset. Extensive experimental results demonstrate that BioD2C achieves state-of-the-art (SOTA) performance across multiple downstream datasets, showcasing its robustness, generalizability, and potential to advance biomedical VQA research.", "categories": ["cs.AI", "cs.CV"]}
+{"id": "2503.03194", "date": "2025-03-05", "title": "Structured Outputs Enable General-Purpose LLMs to be Medical Experts", "abstract": "Medical question-answering (QA) is a critical task for evaluating how effectively large language models (LLMs) encode clinical knowledge and assessing their potential applications in medicine. Despite showing promise on multiple-choice tests, LLMs frequently struggle with open-ended medical questions, producing responses with dangerous hallucinations or lacking comprehensive coverage of critical aspects. Existing approaches attempt to address these challenges through domain-specific fine-tuning, but this proves resource-intensive and difficult to scale across models. To improve the comprehensiveness and factuality of medical responses, we propose a novel approach utilizing structured medical reasoning. Our method guides LLMs through an seven-step cognitive process inspired by clinical diagnosis, enabling more accurate and complete answers without additional training. Experiments on the MedLFQA benchmark demonstrate that our approach achieves the highest Factuality Score of 85.8, surpassing fine-tuned models. Notably, this improvement transfers to smaller models, highlighting the method's efficiency and scalability. Our code and datasets are available.", "categories": ["cs.AI", "cs.CL"]}
+{"id": "2503.13939", "date": "2025-03-18", "title": "Med-R1: Reinforcement Learning for Generalizable Medical Reasoning in Vision-Language Models", "abstract": "Vision-language models (VLMs) have achieved impressive progress in natural image reasoning, yet their potential in medical imaging remains underexplored. Medical vision-language tasks demand precise understanding and clinically coherent answers, which are difficult to achieve due to the complexity of medical data and the scarcity of high-quality expert annotations. These challenges limit the effectiveness of conventional supervised fine-tuning (SFT) and Chain-of-Thought (CoT) strategies that work well in general domains. To address these challenges, we propose Med-R1, a reinforcement learning (RL)-enhanced vision-language model designed to improve generalization and reliability in medical reasoning. Built on the DeepSeek strategy, Med-R1 adopts Group Relative Policy Optimization (GRPO) to encourage reward-guided learning beyond static annotations. We comprehensively evaluate Med-R1 across eight distinct medical imaging modalities. Med-R1 achieves a 29.94% improvement in average accuracy over its base model Qwen2-VL-2B, and even outperforms Qwen2-VL-72B-a model with 36x more parameters. To assess cross-task generalization, we further evaluate Med-R1 on five question types. Med-R1 outperforms Qwen2-VL-2B by 32.06% in question-type generalization, also surpassing Qwen2-VL-72B. We further explore the thinking process in Med-R1, a crucial component for the success of Deepseek-R1. Our results show that omitting intermediate rationales (No-Thinking-Med-R1) not only improves in-domain and cross-domain generalization with less training, but also challenges the assumption that more reasoning always helps. These findings suggest that in medical VQA, it is not reasoning itself, but its quality and domain alignment, that determine effectiveness. Together, these results highlight that RL improves medical reasoning and generalization, enabling efficient and reliable VLMs for real-world deployment.", "categories": ["cs.CV"]}
+{"id": "2503.14674", "date": "2025-03-18", "title": "Elevating Visual Question Answering through Implicitly Learned Reasoning Pathways in LVLMs", "abstract": "Large Vision-Language Models (LVLMs) have shown remarkable progress in various multimodal tasks, yet they often struggle with complex visual reasoning that requires multi-step inference. To address this limitation, we propose MF-SQ-LLaVA, a novel approach that enhances LVLMs by enabling implicit self-questioning through end-to-end training. Our method involves augmenting visual question answering datasets with reasoning chains consisting of sub-question and answer pairs, and training the LVLM with a multi-task loss that encourages the generation and answering of these intermediate steps, as well as the prediction of the final answer. We conduct extensive experiments on the ScienceQA and VQAv2 datasets, demonstrating that MF-SQ-LLaVA significantly outperforms existing state-of-the-art models, including the base LLaVA and the original SQ-LLaVA. Ablation studies further validate the contribution of each component of our approach, and human evaluation confirms the improved accuracy and coherence of the reasoning process enabled by our method.", "categories": ["cs.CV"]}
+{"id": "2503.18491", "date": "2025-03-24", "title": "MAGIC-VQA: Multimodal And Grounded Inference with Commonsense Knowledge for Visual Question Answering", "abstract": "Visual Question Answering (VQA) requires reasoning across visual and textual modalities, yet Large Vision-Language Models (LVLMs) often lack integrated commonsense knowledge, limiting their robustness in real-world scenarios. To address this, we introduce MAGIC-VQA, a novel framework that enhances VQA by systematically integrating commonsense knowledge with LVLMs. MAGIC-VQA employs a three-stage process: (1) Explicit Knowledge Integration from external sources, (2) By-Type Post-Processing for contextual refinement, and (3) Implicit Knowledge Augmentation using a Graph Neural Network (GNN) for structured reasoning. While GNNs bring greater depth to structured inference, they enable superior relational inference beyond LVLMs. MAGIC-VQA bridges a key gap by unifying commonsensse knowledge with LVLM-driven reasoning, eliminating the need for extensive pre-training or complex prompt tuning. Our framework achieves state-of-the-art performance on benchmark datasets, significantly improving commonsense reasoning in VQA.", "categories": ["cs.CL"]}
+{"id": "2503.18536", "date": "2025-03-24", "title": "DiN: Diffusion Model for Robust Medical VQA with Semantic Noisy Labels", "abstract": "Medical Visual Question Answering (Med-VQA) systems benefit the interpretation of medical images containing critical clinical information. However, the challenge of noisy labels and limited high-quality datasets remains underexplored. To address this, we establish the first benchmark for noisy labels in Med-VQA by simulating human mislabeling with semantically designed noise types. More importantly, we introduce the DiN framework, which leverages a diffusion model to handle noisy labels in Med-VQA. Unlike the dominant classification-based VQA approaches that directly predict answers, our Answer Diffuser (AD) module employs a coarse-to-fine process, refining answer candidates with a diffusion model for improved accuracy. The Answer Condition Generator (ACG) further enhances this process by generating task-specific conditional information via integrating answer embeddings with fused image-question features. To address label noise, our Noisy Label Refinement(NLR) module introduces a robust loss function and dynamic answer adjustment to further boost the performance of the AD module.", "categories": ["cs.CV"]}
+{"id": "2504.03135", "date": "2025-04-04", "title": "Hierarchical Modeling for Medical Visual Question Answering with Cross-Attention Fusion", "abstract": "Medical Visual Question Answering (Med-VQA) answers clinical questions using medical images, aiding diagnosis. Designing the MedVQA system holds profound importance in assisting clinical diagnosis and enhancing diagnostic accuracy. Building upon this foundation, Hierarchical Medical VQA extends Medical VQA by organizing medical questions into a hierarchical structure and making level-specific predictions to handle fine-grained distinctions. Recently, many studies have proposed hierarchical MedVQA tasks and established datasets, However, several issues still remain: (1) imperfect hierarchical modeling leads to poor differentiation between question levels causing semantic fragmentation across hierarchies. (2) Excessive reliance on implicit learning in Transformer-based cross-modal self-attention fusion methods, which obscures crucial local semantic correlations in medical scenarios. To address these issues, this study proposes a HiCA-VQA method, including two modules: Hierarchical Prompting for fine-grained medical questions and Hierarchical Answer Decoders. The hierarchical prompting module pre-aligns hierarchical text prompts with image features to guide the model in focusing on specific image regions according to question types, while the hierarchical decoder performs separate predictions for questions at different levels to improve accuracy across granularities. The framework also incorporates a cross-attention fusion module where images serve as queries and text as key-value pairs. Experiments on the Rad-Restruct benchmark demonstrate that the HiCA-VQA framework better outperforms existing state-of-the-art methods in answering hierarchical fine-grained questions. This study provides an effective pathway for hierarchical visual question answering systems, advancing medical image understanding.", "categories": ["cs.AI", "cs.CV"]}
+{"id": "2504.04323", "date": "2025-04-06", "title": "MedM-VL: What Makes a Good Medical LVLM?", "abstract": "Medical image analysis is essential in modern healthcare. Deep learning has redirected research focus toward complex medical multimodal tasks, including report generation and visual question answering. Traditional task-specific models often fall short in handling these challenges. Large vision-language models (LVLMs) offer new solutions for solving such tasks. In this study, we build on the popular LLaVA framework to systematically explore model architectures and training strategies for both 2D and 3D medical LVLMs. We present extensive empirical findings and practical guidance. To support reproducibility and future research, we release a modular codebase, MedM-VL, and two pre-trained models: MedM-VL-2D for 2D medical image analysis and MedM-VL-CT-Chest for 3D CT-based applications. The code is available at: https://github.com/MSIIP/MedM-VL", "categories": ["cs.CV"]}
+{"id": "2504.05575", "date": "2025-04-08", "title": "A Lightweight Large Vision-language Model for Multimodal Medical Images", "abstract": "Medical Visual Question Answering (VQA) enhances clinical decision-making by enabling systems to interpret medical images and answer clinical queries. However, developing efficient, high-performance VQA models is challenging due to the complexity of medical imagery and diverse modalities. In this paper, we introduce a lightweight, multimodal VQA model integrating BiomedCLIP for image feature extraction and LLaMA-3 for text processing. Designed for medical VQA tasks, our model achieves state-of-the-art performance on the OmniMedVQA dataset. With approximately 8 billion parameters, it requires only two NVIDIA 40 GB A100 GPUs, demonstrating superior efficiency over larger models. Our results show 73.4% accuracy for open-end questions, surpassing existing models and validating its potential for real-world medical applications. Key contributions include a specialized multimodal VQA model, a resource-efficient architecture, and strong performance in answering open-ended clinical questions.", "categories": ["cs.CV", "cs.LG"]}
+{"id": "2504.09258", "date": "2025-04-12", "title": "PathVLM-R1: A Reinforcement Learning-Driven Reasoning Model for Pathology Visual-Language Tasks", "abstract": "The diagnosis of pathological images is often limited by expert availability and regional disparities, highlighting the importance of automated diagnosis using Vision-Language Models (VLMs). Traditional multimodal models typically emphasize outcomes over the reasoning process, compromising the reliability of clinical decisions. To address the weak reasoning abilities and lack of supervised processes in pathological VLMs, we have innovatively proposed PathVLM-R1, a visual language model designed specifically for pathological images. We have based our model on Qwen2.5-VL-7B-Instruct and enhanced its performance for pathological tasks through meticulously designed post-training strategies. Firstly, we conduct supervised fine-tuning guided by pathological data to imbue the model with foundational pathological knowledge, forming a new pathological base model. Subsequently, we introduce Group Relative Policy Optimization (GRPO) and propose a dual reward-driven reinforcement learning optimization, ensuring strict constraint on logical supervision of the reasoning process and accuracy of results via cross-modal process reward and outcome accuracy reward. In the pathological image question-answering tasks, the testing results of PathVLM-R1 demonstrate a 14% improvement in accuracy compared to baseline methods, and it demonstrated superior performance compared to the Qwen2.5-VL-32B version despite having a significantly smaller parameter size. Furthermore, in out-domain data evaluation involving four medical imaging modalities: Computed Tomography (CT), dermoscopy, fundus photography, and Optical Coherence Tomography (OCT) images: PathVLM-R1's transfer performance improved by an average of 17.3% compared to traditional SFT methods. These results clearly indicate that PathVLM-R1 not only enhances accuracy but also possesses broad applicability and expansion potential.", "categories": ["cs.CV"]}
+{"id": "2504.11777", "date": "2025-04-16", "title": "Bridging the Semantic Gaps: Improving Medical VQA Consistency with LLM-Augmented Question Sets", "abstract": "Medical Visual Question Answering (MVQA) systems can interpret medical images in response to natural language queries. However, linguistic variability in question phrasing often undermines the consistency of these systems. To address this challenge, we propose a Semantically Equivalent Question Augmentation (SEQA) framework, which leverages large language models (LLMs) to generate diverse yet semantically equivalent rephrasings of questions. Specifically, this approach enriches linguistic diversity while preserving semantic meaning. We further introduce an evaluation metric, Total Agreement Rate with Semantically Equivalent Input and Correct Answer (TAR-SC), which assesses a model's capability to generate consistent and correct responses to semantically equivalent linguistic variations. In addition, we also propose three other diversity metrics - average number of QA items per image (ANQI), average number of questions per image with the same answer (ANQA), and average number of open-ended questions per image with the same semantics (ANQS). Using the SEQA framework, we augmented the benchmarked MVQA public datasets of SLAKE, VQA-RAD, and PathVQA. As a result, all three datasets achieved significant improvements by incorporating more semantically equivalent questions: ANQI increased by an average of 86.1, ANQA by 85.1, and ANQS by 46. Subsequent experiments evaluate three MVQA models (M2I2, MUMC, and BiomedGPT) under both zero-shot and fine-tuning settings on the enhanced datasets. Experimental results in MVQA datasets show that fine-tuned models achieve an average accuracy improvement of 19.35%, while our proposed TAR-SC metric shows an average improvement of 11. 61%, indicating a substantial enhancement in model consistency.", "categories": ["cs.CV", "cs.LG"]}
+{"id": "2504.13650", "date": "2025-04-18", "title": "EyecareGPT: Boosting Comprehensive Ophthalmology Understanding with Tailored Dataset, Benchmark and Model", "abstract": "Medical Large Vision-Language Models (Med-LVLMs) demonstrate significant potential in healthcare, but their reliance on general medical data and coarse-grained global visual understanding limits them in intelligent ophthalmic diagnosis. Currently, intelligent ophthalmic diagnosis faces three major challenges: (i) Data. The lack of deeply annotated, high-quality, multi-modal ophthalmic visual instruction data; (ii) Benchmark. The absence of a comprehensive and systematic benchmark for evaluating diagnostic performance; (iii) Model. The difficulty of adapting holistic visual architectures to fine-grained, region-specific ophthalmic lesion identification. In this paper, we propose the Eyecare Kit, which systematically tackles the aforementioned three key challenges with the tailored dataset, benchmark and model: First, we construct a multi-agent data engine with real-life ophthalmology data to produce Eyecare-100K, a high-quality ophthalmic visual instruction dataset. Subsequently, we design Eyecare-Bench, a benchmark that comprehensively evaluates the overall performance of LVLMs on intelligent ophthalmic diagnosis tasks across multiple dimensions. Finally, we develop the EyecareGPT, optimized for fine-grained ophthalmic visual understanding thoroughly, which incorporates an adaptive resolution mechanism and a layer-wise dense connector. Extensive experimental results indicate that the EyecareGPT achieves state-of-the-art performance in a range of ophthalmic tasks, underscoring its significant potential for the advancement of open research in intelligent ophthalmic diagnosis. Our project is available at https://github.com/DCDmllm/EyecareGPT.", "categories": ["cs.CV"]}
+{"id": "2505.00744", "date": "2025-04-30", "title": "Localizing Before Answering: A Hallucination Evaluation Benchmark for Grounded Medical Multimodal LLMs", "abstract": "Medical Large Multi-modal Models (LMMs) have demonstrated remarkable capabilities in medical data interpretation. However, these models frequently generate hallucinations contradicting source evidence, particularly due to inadequate localization reasoning. This work reveals a critical limitation in current medical LMMs: instead of analyzing relevant pathological regions, they often rely on linguistic patterns or attend to irrelevant image areas when responding to disease-related queries. To address this, we introduce HEAL-MedVQA (Hallucination Evaluation via Localization MedVQA), a comprehensive benchmark designed to evaluate LMMs' localization abilities and hallucination robustness. HEAL-MedVQA features (i) two innovative evaluation protocols to assess visual and textual shortcut learning, and (ii) a dataset of 67K VQA pairs, with doctor-annotated anatomical segmentation masks for pathological regions. To improve visual reasoning, we propose the Localize-before-Answer (LobA) framework, which trains LMMs to localize target regions of interest and self-prompt to emphasize segmented pathological areas, generating grounded and reliable answers. Experimental results demonstrate that our approach significantly outperforms state-of-the-art biomedical LMMs on the challenging HEAL-MedVQA benchmark, advancing robustness in medical VQA.", "categories": ["cs.CV"]}
+{"id": "2505.00275", "date": "2025-05-01", "title": "AdCare-VLM: Towards a Unified and Pre-aligned Latent Representation for Healthcare Video Understanding", "abstract": "Chronic diseases, including diabetes, hypertension, asthma, HIV-AIDS, epilepsy, and tuberculosis, necessitate rigorous adherence to medication to avert disease progression, manage symptoms, and decrease mortality rates. Adherence is frequently undermined by factors including patient behavior, caregiver support, elevated medical costs, and insufficient healthcare infrastructure. We propose AdCare-VLM, a specialized LLaVA-based multimodal large vision language model (LVLM) by introducing a unified visual latent space with pre-alignment to facilitate visual question answering (VQA) concerning medication adherence through patient videos. We employ a private dataset comprising 806 custom-annotated tuberculosis (TB) medication monitoring videos, which have been labeled by clinical experts, to fine-tune the model for adherence pattern detection. We present LLM-TB-VQA, a detailed medical adherence VQA dataset that encompasses positive, negative, and ambiguous adherence cases. Our method identifies correlations between visual features, such as the clear visibility of the patient's face, medication, water intake, and the act of ingestion, and their associated medical concepts in captions. This facilitates the integration of aligned visual-linguistic representations and improves multimodal interactions. Experimental results indicate that our method surpasses parameter-efficient fine-tuning (PEFT) enabled VLM models, such as LLaVA-V1.5 and Chat-UniVi, with absolute improvements ranging from 3.1% to 3.54% across pre-trained, regular, and low-rank adaptation (LoRA) configurations. Comprehensive ablation studies and attention map visualizations substantiate our approach, enhancing interpretability.", "categories": ["cs.AI", "cs.CV"]}
+{"id": "2505.02703", "date": "2025-05-05", "title": "Structure Causal Models and LLMs Integration in Medical Visual Question Answering", "abstract": "Medical Visual Question Answering (MedVQA) aims to answer medical questions according to medical images. However, the complexity of medical data leads to confounders that are difficult to observe, so bias between images and questions is inevitable. Such cross-modal bias makes it challenging to infer medically meaningful answers. In this work, we propose a causal inference framework for the MedVQA task, which effectively eliminates the relative confounding effect between the image and the question to ensure the precision of the question-answering (QA) session. We are the first to introduce a novel causal graph structure that represents the interaction between visual and textual elements, explicitly capturing how different questions influence visual features. During optimization, we apply the mutual information to discover spurious correlations and propose a multi-variable resampling front-door adjustment method to eliminate the relative confounding effect, which aims to align features based on their true causal relevance to the question-answering task. In addition, we also introduce a prompt strategy that combines multiple prompt forms to improve the model's ability to understand complex medical data and answer accurately. Extensive experiments on three MedVQA datasets demonstrate that 1) our method significantly improves the accuracy of MedVQA, and 2) our method achieves true causal correlations in the face of complex medical data.", "categories": ["cs.CV"]}
+{"id": "2505.06814", "date": "2025-05-11", "title": "Overview of the NLPCC 2025 Shared Task 4: Multi-modal, Multilingual, and Multi-hop Medical Instructional Video Question Answering Challenge", "abstract": "Following the successful hosts of the 1-st (NLPCC 2023 Foshan) CMIVQA and the 2-rd (NLPCC 2024 Hangzhou) MMIVQA challenges, this year, a new task has been introduced to further advance research in multi-modal, multilingual, and multi-hop medical instructional question answering (M4IVQA) systems, with a specific focus on medical instructional videos. The M4IVQA challenge focuses on evaluating models that integrate information from medical instructional videos, understand multiple languages, and answer multi-hop questions requiring reasoning over various modalities. This task consists of three tracks: multi-modal, multilingual, and multi-hop Temporal Answer Grounding in Single Video (M4TAGSV), multi-modal, multilingual, and multi-hop Video Corpus Retrieval (M4VCR) and multi-modal, multilingual, and multi-hop Temporal Answer Grounding in Video Corpus (M4TAGVC). Participants in M4IVQA are expected to develop algorithms capable of processing both video and text data, understanding multilingual queries, and providing relevant answers to multi-hop medical questions. We believe the newly introduced M4IVQA challenge will drive innovations in multimodal reasoning systems for healthcare scenarios, ultimately contributing to smarter emergency response systems and more effective medical education platforms in multilingual communities. Our official website is https://cmivqa.github.io/", "categories": ["cs.AI", "cs.CL", "cs.CV"]}
+{"id": "2505.13973", "date": "2025-05-20", "title": "Toward Effective Reinforcement Learning Fine-Tuning for Medical VQA in Vision-Language Models", "abstract": "Recently, reinforcement learning (RL)-based tuning has shifted the trajectory of Multimodal Large Language Models (MLLMs), particularly following the introduction of Group Relative Policy Optimization (GRPO). However, directly applying it to medical tasks remains challenging for achieving clinically grounded model behavior. Motivated by the need to align model response with clinical expectations, we investigate four critical dimensions that affect the effectiveness of RL-based tuning in medical visual question answering (VQA): base model initialization strategy, the role of medical semantic alignment, the impact of length-based rewards on long-chain reasoning, and the influence of bias. We conduct extensive experiments to analyze these factors for medical MLLMs, providing new insights into how models are domain-specifically fine-tuned. Additionally, our results also demonstrate that GRPO-based RL tuning consistently outperforms standard supervised fine-tuning (SFT) in both accuracy and reasoning quality.", "categories": ["cs.AI", "cs.CL", "cs.CV"]}
+{"id": "2505.14227", "date": "2025-05-20", "title": "VoQA: Visual-only Question Answering", "abstract": "Visual understanding requires interpreting both natural scenes and the textual information that appears within them, motivating tasks such as Visual Question Answering (VQA). However, current VQA benchmarks overlook scenarios with visually embedded questions, whereas advanced agents should be able to see the question without separate text input as humans. We introduce Visual-only Question Answering (VoQA), where both the scene and the question appear within a single image, requiring models to perceive and reason purely through vision. This setting supports more realistic visual understanding and interaction in scenarios where questions or instructions are embedded directly in the visual scene. Evaluations under pure visual-only zero-shot, prompt-guided and OCR-assisted settings show that current models exhibit a clear performance drop compared to traditional VQA. To address this, we investigate question-alignment fine-tuning strategies designed to guide models toward interpreting the visual question prior to reasoning. Leveraging VoQA dataset together with these strategies yields robust vision-only reasoning while preserving cross-task generalization to traditional VQA, reflecting the complementary visual and textual reasoning capabilities fostered through VoQA training. The code and data are publicly available.", "categories": ["cs.AI", "cs.CV"]}
+{"id": "2505.16209", "date": "2025-05-22", "title": "MedCFVQA: A Causal Approach to Mitigate Modality Preference Bias in Medical Visual Question Answering", "abstract": "Medical Visual Question Answering (MedVQA) is crucial for enhancing the efficiency of clinical diagnosis by providing accurate and timely responses to clinicians' inquiries regarding medical images. Existing MedVQA models suffered from modality preference bias, where predictions are heavily dominated by one modality while overlooking the other (in MedVQA, usually questions dominate the answer but images are overlooked), thereby failing to learn multimodal knowledge. To overcome the modality preference bias, we proposed a Medical CounterFactual VQA (MedCFVQA) model, which trains with bias and leverages causal graphs to eliminate the modality preference bias during inference. Existing MedVQA datasets exhibit substantial prior dependencies between questions and answers, which results in acceptable performance even if the model significantly suffers from the modality preference bias. To address this issue, we reconstructed new datasets by leveraging existing MedVQA datasets and Changed their P3rior dependencies (CP) between questions and their answers in the training and test set. Extensive experiments demonstrate that MedCFVQA significantly outperforms its non-causal counterpart on both SLAKE, RadVQA and SLAKE-CP, RadVQA-CP datasets.", "categories": ["cs.CV"]}
+{"id": "2505.16229", "date": "2025-05-22", "title": "CT-Agent: A Multimodal-LLM Agent for 3D CT Radiology Question Answering", "abstract": "Computed Tomography (CT) scan, which produces 3D volumetric medical data that can be viewed as hundreds of cross-sectional images (a.k.a. slices), provides detailed anatomical information for diagnosis. For radiologists, creating CT radiology reports is time-consuming and error-prone. A visual question answering (VQA) system that can answer radiologists' questions about some anatomical regions on the CT scan and even automatically generate a radiology report is urgently needed. However, existing VQA systems cannot adequately handle the CT radiology question answering (CTQA) task for: (1) anatomic complexity makes CT images difficult to understand; (2) spatial relationship across hundreds slices is difficult to capture. To address these issues, this paper proposes CT-Agent, a multimodal agentic framework for CTQA. CT-Agent adopts anatomically independent tools to break down the anatomic complexity; furthermore, it efficiently captures the across-slice spatial relationship with a global-local token compression strategy. Experimental results on two 3D chest CT datasets, CT-RATE and RadGenome-ChestCT, verify the superior performance of CT-Agent.", "categories": ["cs.CV"]}
+{"id": "2505.16624", "date": "2025-05-22", "title": "Grounding Chest X-Ray Visual Question Answering with Generated Radiology Reports", "abstract": "We present a novel approach to Chest X-ray (CXR) Visual Question Answering (VQA), addressing both single-image image-difference questions. Single-image questions focus on abnormalities within a specific CXR (\"What abnormalities are seen in image X?\"), while image-difference questions compare two longitudinal CXRs acquired at different time points (\"What are the differences between image X and Y?\"). We further explore how the integration of radiology reports can enhance the performance of VQA models. While previous approaches have demonstrated the utility of radiology reports during the pre-training phase, we extend this idea by showing that the reports can also be leveraged as additional input to improve the VQA model's predicted answers. First, we propose a unified method that handles both types of questions and auto-regressively generates the answers. For single-image questions, the model is provided with a single CXR. For image-difference questions, the model is provided with two CXRs from the same patient, captured at different time points, enabling the model to detect and describe temporal changes. Taking inspiration from 'Chain-of-Thought reasoning', we demonstrate that performance on the CXR VQA task can be improved by grounding the answer generator module with a radiology report predicted for the same CXR. In our approach, the VQA model is divided into two steps: i) Report Generation (RG) and ii) Answer Generation (AG). Our results demonstrate that incorporating predicted radiology reports as evidence to the AG model enhances performance on both single-image and image-difference questions, achieving state-of-the-art results on the Medical-Diff-VQA dataset.", "categories": ["cs.CL", "cs.CV"]}
+{"id": "2505.16964", "date": "2025-05-22", "title": "MedFrameQA: A Multi-Image Medical VQA Benchmark for Clinical Reasoning", "abstract": "Real-world clinical practice demands multi-image comparative reasoning, yet current medical benchmarks remain limited to single-frame interpretation. We present MedFrameQA, the first benchmark explicitly designed to test multi-image medical VQA through educationally-validated diagnostic sequences. To construct this dataset, we develop a scalable pipeline that leverages narrative transcripts from medical education videos to align visual frames with textual concepts, automatically producing 2,851 high-quality multi-image VQA pairs with explicit, transcript-grounded reasoning chains. Our evaluation of 11 advanced MLLMs (including reasoning models) exposes severe deficiencies in multi-image synthesis, where accuracies mostly fall below 50% and exhibit instability across varying image counts. Error analysis demonstrates that models often treat images as isolated instances, failing to track pathological progression or cross-reference anatomical shifts. MedFrameQA provides a rigorous standard for evaluating the next generation of MLLMs in handling complex, temporally grounded medical narratives.", "categories": ["cs.CL", "cs.CV"]}
+{"id": "2505.18915", "date": "2025-05-25", "title": "Are Vision Language Models Ready for Clinical Diagnosis? A 3D Medical Benchmark for Tumor-centric Visual Question Answering", "abstract": "Vision-Language Models (VLMs) have shown promise in various 2D visual tasks, yet their readiness for 3D clinical diagnosis remains unclear due to stringent demands for recognition precision, reasoning ability, and domain knowledge. To systematically evaluate these dimensions, we present DeepTumorVQA, a diagnostic visual question answering (VQA) benchmark targeting abdominal tumors in CT scans. It comprises 9,262 CT volumes (3.7M slices) from 17 public datasets, with 395K expert-level questions spanning four categories: Recognition, Measurement, Visual Reasoning, and Medical Reasoning. DeepTumorVQA introduces unique challenges, including small tumor detection and clinical reasoning across 3D anatomy. Benchmarking four advanced VLMs (RadFM, M3D, Merlin, CT-CHAT), we find current models perform adequately on measurement tasks but struggle with lesion recognition and reasoning, and are still not meeting clinical needs. Two key insights emerge: (1) large-scale multimodal pretraining plays a crucial role in DeepTumorVQA testing performance, making RadFM stand out among all VLMs. (2) Our dataset exposes critical differences in VLM components, where proper image preprocessing and design of vision modules significantly affect 3D perception. To facilitate medical multimodal research, we have released DeepTumorVQA as a rigorous benchmark: https://github.com/Schuture/DeepTumorVQA.", "categories": ["cs.CV"]}
+{"id": "2505.19031", "date": "2025-05-25", "title": "Medical Large Vision Language Models with Multi-Image Visual Ability", "abstract": "Medical large vision-language models (LVLMs) have demonstrated promising performance across various single-image question answering (QA) benchmarks, yet their capability in processing multi-image clinical scenarios remains underexplored. Unlike single image based tasks, medical tasks involving multiple images often demand sophisticated visual understanding capabilities, such as temporal reasoning and cross-modal analysis, which are poorly supported by current medical LVLMs. To bridge this critical gap, we present the Med-MIM instruction dataset, comprising 83.2K medical multi-image QA pairs that span four types of multi-image visual abilities (temporal understanding, reasoning, comparison, co-reference). Using this dataset, we fine-tune Mantis and LLaVA-Med, resulting in two specialized medical VLMs: MIM-LLaVA-Med and Med-Mantis, both optimized for multi-image analysis. Additionally, we develop the Med-MIM benchmark to comprehensively evaluate the medical multi-image understanding capabilities of LVLMs. We assess eight popular LVLMs, including our two models, on the Med-MIM benchmark. Experimental results show that both Med-Mantis and MIM-LLaVA-Med achieve superior performance on the held-in and held-out subsets of the Med-MIM benchmark, demonstrating that the Med-MIM instruction dataset effectively enhances LVLMs' multi-image understanding capabilities in the medical domain.", "categories": ["cs.AI", "cs.CV"]}
+{"id": "2505.19213", "date": "2025-05-25", "title": "Improving Medical Reasoning with Curriculum-Aware Reinforcement Learning", "abstract": "Recent advances in reinforcement learning with verifiable, rule-based rewards have greatly enhanced the reasoning capabilities and out-of-distribution generalization of VLMs/LLMs, obviating the need for manually crafted reasoning chains. Despite these promising developments in the general domain, their translation to medical imaging remains limited. Current medical reinforcement fine-tuning (RFT) methods predominantly focus on close-ended VQA, thereby restricting the model's ability to engage in world knowledge retrieval and flexible task adaptation. More critically, these methods fall short of addressing the critical clinical demand for open-ended, reasoning-intensive decision-making. To bridge this gap, we introduce \\textbf{MedCCO}, the first multimodal reinforcement learning framework tailored for medical VQA that unifies close-ended and open-ended data within a curriculum-driven RFT paradigm. Specifically, MedCCO is initially fine-tuned on a diverse set of close-ended medical VQA tasks to establish domain-grounded reasoning capabilities, and is then progressively adapted to open-ended tasks to foster deeper knowledge enhancement and clinical interpretability. We validate MedCCO across eight challenging medical VQA benchmarks, spanning both close-ended and open-ended settings. Experimental results show that MedCCO consistently enhances performance and generalization, achieving a 11.4\\% accuracy gain across three in-domain tasks, and a 5.7\\% improvement on five out-of-domain benchmarks. These findings highlight the promise of curriculum-guided RL in advancing robust, clinically-relevant reasoning in medical multimodal language models.", "categories": ["cs.AI"]}
+{"id": "2505.19624", "date": "2025-05-26", "title": "Benchmarking Large Multimodal Models for Ophthalmic Visual Question Answering with OphthalWeChat", "abstract": "Purpose: To develop a bilingual multimodal visual question answering (VQA) benchmark for evaluating VLMs in ophthalmology. Methods: Ophthalmic image posts and associated captions published between January 1, 2016, and December 31, 2024, were collected from WeChat Official Accounts. Based on these captions, bilingual question-answer (QA) pairs in Chinese and English were generated using GPT-4o-mini. QA pairs were categorized into six subsets by question type and language: binary (Binary_CN, Binary_EN), single-choice (Single-choice_CN, Single-choice_EN), and open-ended (Open-ended_CN, Open-ended_EN). The benchmark was used to evaluate the performance of three VLMs: GPT-4o, Gemini 2.0 Flash, and Qwen2.5-VL-72B-Instruct. Results: The final OphthalWeChat dataset included 3,469 images and 30,120 QA pairs across 9 ophthalmic subspecialties, 548 conditions, 29 imaging modalities, and 68 modality combinations. Gemini 2.0 Flash achieved the highest overall accuracy (0.548), outperforming GPT-4o (0.522, P < 0.001) and Qwen2.5-VL-72B-Instruct (0.514, P < 0.001). It also led in both Chinese (0.546) and English subsets (0.550). Subset-specific performance showed Gemini 2.0 Flash excelled in Binary_CN (0.687), Single-choice_CN (0.666), and Single-choice_EN (0.646), while GPT-4o ranked highest in Binary_EN (0.717), Open-ended_CN (BLEU-1: 0.301; BERTScore: 0.382), and Open-ended_EN (BLEU-1: 0.183; BERTScore: 0.240). Conclusions: This study presents the first bilingual VQA benchmark for ophthalmology, distinguished by its real-world context and inclusion of multiple examinations per patient. The dataset reflects authentic clinical decision-making scenarios and enables quantitative evaluation of VLMs, supporting the development of accurate, specialized, and trustworthy AI systems for eye care.", "categories": ["cs.AI", "cs.CV"]}
+{"id": "2505.21755", "date": "2025-05-27", "title": "FRAMES-VQA: Benchmarking Fine-Tuning Robustness across Multi-Modal Shifts in Visual Question Answering", "abstract": "Visual question answering (VQA) systems face significant challenges when adapting to real-world data shifts, especially in multi-modal contexts. While robust fine-tuning strategies are essential for maintaining performance across in-distribution (ID) and out-of-distribution (OOD) scenarios, current evaluation settings are primarily unimodal or particular to some types of OOD, offering limited insight into the complexities of multi-modal contexts. In this work, we propose a new benchmark FRAMES-VQA (Fine-Tuning Robustness across Multi-Modal Shifts in VQA) for evaluating robust fine-tuning for VQA tasks. We utilize ten existing VQA benchmarks, including VQAv2, IV-VQA, VQA-CP, OK-VQA and others, and categorize them into ID, near and far OOD datasets covering uni-modal, multi-modal and adversarial distribution shifts. We first conduct a comprehensive comparison of existing robust fine-tuning methods. We then quantify the distribution shifts by calculating the Mahalanobis distance using uni-modal and multi-modal embeddings extracted from various models. Further, we perform an extensive analysis to explore the interactions between uni- and multi-modal shifts as well as modality importance for ID and OOD samples. These analyses offer valuable guidance on developing more robust fine-tuning methods to handle multi-modal distribution shifts. The code is available at https://github.com/chengyuehuang511/FRAMES-VQA .", "categories": ["cs.AI", "cs.CL", "cs.CV", "cs.LG"]}
+{"id": "2505.23143", "date": "2025-05-29", "title": "Interpreting Chest X-rays Like a Radiologist: A Benchmark with Clinical Reasoning", "abstract": "Artificial intelligence (AI)-based chest X-ray (CXR) interpretation assistants have demonstrated significant progress and are increasingly being applied in clinical settings. However, contemporary medical AI models often adhere to a simplistic input-to-output paradigm, directly processing an image and an instruction to generate a result, where the instructions may be integral to the model's architecture. This approach overlooks the modeling of the inherent diagnostic reasoning in chest X-ray interpretation. Such reasoning is typically sequential, where each interpretive stage considers the images, the current task, and the contextual information from previous stages. This oversight leads to several shortcomings, including misalignment with clinical scenarios, contextless reasoning, and untraceable errors. To fill this gap, we construct CXRTrek, a new multi-stage visual question answering (VQA) dataset for CXR interpretation. The dataset is designed to explicitly simulate the diagnostic reasoning process employed by radiologists in real-world clinical settings for the first time. CXRTrek covers 8 sequential diagnostic stages, comprising 428,966 samples and over 11 million question-answer (Q&A) pairs, with an average of 26.29 Q&A pairs per sample. Building on the CXRTrek dataset, we propose a new vision-language large model (VLLM), CXRTrekNet, specifically designed to incorporate the clinical reasoning flow into the VLLM framework. CXRTrekNet effectively models the dependencies between diagnostic stages and captures reasoning patterns within the radiological context. Trained on our dataset, the model consistently outperforms existing medical VLLMs on the CXRTrek benchmarks and demonstrates superior generalization across multiple tasks on five diverse external datasets. The dataset and model can be found in our repository (https://github.com/guanjinquan/CXRTrek).", "categories": ["cs.CV"]}
+{"id": "2505.23601", "date": "2025-05-29", "title": "EndoBench: A Comprehensive Evaluation of Multi-Modal Large Language Models for Endoscopy Analysis", "abstract": "Endoscopic procedures are essential for diagnosing and treating internal diseases, and multi-modal large language models (MLLMs) are increasingly applied to assist in endoscopy analysis. However, current benchmarks are limited, as they typically cover specific endoscopic scenarios and a small set of clinical tasks, failing to capture the real-world diversity of endoscopic scenarios and the full range of skills needed in clinical workflows. To address these issues, we introduce EndoBench, the first comprehensive benchmark specifically designed to assess MLLMs across the full spectrum of endoscopic practice with multi-dimensional capacities. EndoBench encompasses 4 distinct endoscopic scenarios, 12 specialized clinical tasks with 12 secondary subtasks, and 5 levels of visual prompting granularities, resulting in 6,832 rigorously validated VQA pairs from 21 diverse datasets. Our multi-dimensional evaluation framework mirrors the clinical workflow--spanning anatomical recognition, lesion analysis, spatial localization, and surgical operations--to holistically gauge the perceptual and diagnostic abilities of MLLMs in realistic scenarios. We benchmark 23 state-of-the-art models, including general-purpose, medical-specialized, and proprietary MLLMs, and establish human clinician performance as a reference standard. Our extensive experiments reveal: (1) proprietary MLLMs outperform open-source and medical-specialized models overall, but still trail human experts; (2) medical-domain supervised fine-tuning substantially boosts task-specific accuracy; and (3) model performance remains sensitive to prompt format and clinical task complexity. EndoBench establishes a new standard for evaluating and advancing MLLMs in endoscopy, highlighting both progress and persistent gaps between current models and expert clinical reasoning. We publicly release our benchmark and code.", "categories": ["cs.CV"]}
+{"id": "2505.24173", "date": "2025-05-30", "title": "DrVD-Bench: Do Vision-Language Models Reason Like Human Doctors in Medical Image Diagnosis?", "abstract": "Vision-language models (VLMs) exhibit strong zero-shot generalization on natural images and show early promise in interpretable medical image analysis. However, existing benchmarks do not systematically evaluate whether these models truly reason like human clinicians or merely imitate superficial patterns. To address this gap, we propose DrVD-Bench, the first multimodal benchmark for clinical visual reasoning. DrVD-Bench consists of three modules: Visual Evidence Comprehension, Reasoning Trajectory Assessment, and Report Generation Evaluation, comprising a total of 7,789 image-question pairs. Our benchmark covers 20 task types, 17 diagnostic categories, and five imaging modalities-CT, MRI, ultrasound, radiography, and pathology. DrVD-Bench is explicitly structured to reflect the clinical reasoning workflow from modality recognition to lesion identification and diagnosis. We benchmark 19 VLMs, including general-purpose and medical-specific, open-source and proprietary models, and observe that performance drops sharply as reasoning complexity increases. While some models begin to exhibit traces of human-like reasoning, they often still rely on shortcut correlations rather than grounded visual understanding. DrVD-Bench offers a rigorous and structured evaluation framework to guide the development of clinically trustworthy VLMs.", "categories": ["cs.CV"]}
+{"id": "2506.00555", "date": "2025-05-31", "title": "MMedAgent-RL: Optimizing Multi-Agent Collaboration for Multimodal Medical Reasoning", "abstract": "Medical Large Vision-Language Models (Med-LVLMs) have shown strong potential in multimodal diagnostic tasks. However, existing single-agent models struggle to generalize across diverse medical specialties, limiting their performance. Recent efforts introduce multi-agent collaboration frameworks inspired by clinical workflows, where general practitioners (GPs) and specialists interact in a fixed sequence. Despite improvements, these static pipelines lack flexibility and adaptability in reasoning. To address this, we propose MMedAgent-RL, a reinforcement learning (RL)-based multi-agent framework that enables dynamic, optimized collaboration among medical agents. Specifically, we train two GP agents based on Qwen2.5-VL via RL: the triage doctor learns to assign patients to appropriate specialties, while the attending physician integrates the judgments from multi-specialists and its own knowledge to make final decisions. To address the inconsistency in specialist outputs, we introduce a curriculum learning (CL)-guided RL strategy with dynamic entropy regulation, progressively teaching the attending physician to balance between imitating specialists and correcting their mistakes. Experiments on five medical VQA benchmarks demonstrate that MMedAgent-RL outperforms both open-source and proprietary Med-LVLMs. Notably, it achieves an average performance gain of 23.6% over strong baselines.", "categories": ["cs.AI", "cs.CL", "cs.CV", "cs.LG"]}
+{"id": "2506.00855", "date": "2025-06-01", "title": "MedBookVQA: A Systematic and Comprehensive Medical Benchmark Derived from Open-Access Book", "abstract": "The accelerating development of general medical artificial intelligence (GMAI), powered by multimodal large language models (MLLMs), offers transformative potential for addressing persistent healthcare challenges, including workforce deficits and escalating costs. The parallel development of systematic evaluation benchmarks emerges as a critical imperative to enable performance assessment and provide technological guidance. Meanwhile, as an invaluable knowledge source, the potential of medical textbooks for benchmark development remains underexploited. Here, we present MedBookVQA, a systematic and comprehensive multimodal benchmark derived from open-access medical textbooks. To curate this benchmark, we propose a standardized pipeline for automated extraction of medical figures while contextually aligning them with corresponding medical narratives. Based on this curated data, we generate 5,000 clinically relevant questions spanning modality recognition, disease classification, anatomical identification, symptom diagnosis, and surgical procedures. A multi-tier annotation system categorizes queries through hierarchical taxonomies encompassing medical imaging modalities (42 categories), body anatomies (125 structures), and clinical specialties (31 departments), enabling nuanced analysis across medical subdomains. We evaluate a wide array of MLLMs, including proprietary, open-sourced, medical, and reasoning models, revealing significant performance disparities across task types and model categories. Our findings highlight critical capability gaps in current GMAI systems while establishing textbook-derived multimodal benchmarks as essential evaluation tools. MedBookVQA establishes textbook-derived benchmarking as a critical paradigm for advancing clinical AI, exposing limitations in GMAI systems while providing anatomically structured performance metrics across specialties.", "categories": ["cs.AI"]}
+{"id": "2506.04353", "date": "2025-06-04", "title": "ReXVQA: A Large-scale Visual Question Answering Benchmark for Generalist Chest X-ray Understanding", "abstract": "We present ReXVQA, the largest and most comprehensive benchmark for visual question answering (VQA) in chest radiology, comprising approximately 696,000 questions paired with 160,000 chest X-rays studies across training, validation, and test sets. Unlike prior efforts that rely heavily on template based queries, ReXVQA introduces a diverse and clinically authentic task suite reflecting five core radiological reasoning skills: presence assessment, location analysis, negation detection, differential diagnosis, and geometric reasoning. We evaluate eight state-of-the-art multimodal large language models, including MedGemma-4B-it, Qwen2.5-VL, Janus-Pro-7B, and Eagle2-9B. The best-performing model (MedGemma) achieves 83.24% overall accuracy. To bridge the gap between AI performance and clinical expertise, we conducted a comprehensive human reader study involving 3 radiology residents on 200 randomly sampled cases. Our evaluation demonstrates that MedGemma achieved superior performance (83.84% accuracy) compared to human readers (best radiology resident: 77.27%), representing a significant milestone where AI performance exceeds expert human evaluation on chest X-ray interpretation. The reader study reveals distinct performance patterns between AI models and human experts, with strong inter-reader agreement among radiologists while showing more variable agreement patterns between human readers and AI models. ReXVQA establishes a new standard for evaluating generalist radiological AI systems, offering public leaderboards, fine-grained evaluation splits, structured explanations, and category-level breakdowns. This benchmark lays the foundation for next-generation AI systems capable of mimicking expert-level clinical reasoning beyond narrow pathology classification. Our dataset will be open-sourced at https://huggingface.co/datasets/rajpurkarlab/ReXVQA", "categories": ["cs.AI", "cs.CL", "cs.CV", "cs.LG"]}
+{"id": "2506.07837", "date": "2025-06-09", "title": "HAIBU-ReMUD: Reasoning Multimodal Ultrasound Dataset and Model Bridging to General Specific Domains", "abstract": "Multimodal large language models (MLLMs) have shown great potential in general domains but perform poorly in some specific domains due to a lack of domain-specific data, such as image-text data or vedio-text data. In some specific domains, there is abundant graphic and textual data scattered around, but lacks standardized arrangement. In the field of medical ultrasound, there are ultrasonic diagnostic books, ultrasonic clinical guidelines, ultrasonic diagnostic reports, and so on. However, these ultrasonic materials are often saved in the forms of PDF, images, etc., and cannot be directly used for the training of MLLMs. This paper proposes a novel image-text reasoning supervised fine-tuning data generation pipeline to create specific domain quadruplets (image, question, thinking trace, and answer) from domain-specific materials. A medical ultrasound domain dataset ReMUD is established, containing over 45,000 reasoning and non-reasoning supervised fine-tuning Question Answering (QA) and Visual Question Answering (VQA) data. The ReMUD-7B model, fine-tuned on Qwen2.5-VL-7B-Instruct, outperforms general-domain MLLMs in medical ultrasound field. To facilitate research, the ReMUD dataset, data generation codebase, and ReMUD-7B parameters will be released at https://github.com/ShiDaizi/ReMUD, addressing the data shortage issue in specific domain MLLMs.", "categories": ["cs.AI"]}
+{"id": "2506.09958", "date": "2025-06-11", "title": "Kvasir-VQA-x1: A Multimodal Dataset for Medical Reasoning and Robust MedVQA in Gastrointestinal Endoscopy", "abstract": "Medical Visual Question Answering (MedVQA) is a promising field for developing clinical decision support systems, yet progress is often limited by the available datasets, which can lack clinical complexity and visual diversity. To address these gaps, we introduce Kvasir-VQA-x1, a new, large-scale dataset for gastrointestinal (GI) endoscopy. Our work significantly expands upon the original Kvasir-VQA by incorporating 159,549 new question-answer pairs that are designed to test deeper clinical reasoning. We developed a systematic method using large language models to generate these questions, which are stratified by complexity to better assess a model's inference capabilities. To ensure our dataset prepares models for real-world clinical scenarios, we have also introduced a variety of visual augmentations that mimic common imaging artifacts. The dataset is structured to support two main evaluation tracks: one for standard VQA performance and another to test model robustness against these visual perturbations. By providing a more challenging and clinically relevant benchmark, Kvasir-VQA-x1 aims to accelerate the development of more reliable and effective multimodal AI systems for use in clinical settings. The dataset is fully accessible and adheres to FAIR data principles, making it a valuable resource for the wider research community. Code and data: https://github.com/Simula/Kvasir-VQA-x1 and https://huggingface.co/datasets/SimulaMet/Kvasir-VQA-x1", "categories": ["cs.CV", "cs.LG"]}
+{"id": "2506.11147", "date": "2025-06-11", "title": "3D-RAD: A Comprehensive 3D Radiology Med-VQA Dataset with Multi-Temporal Analysis and Diverse Diagnostic Tasks", "abstract": "Medical Visual Question Answering (Med-VQA) holds significant potential for clinical decision support, yet existing efforts primarily focus on 2D imaging with limited task diversity. This paper presents 3D-RAD, a large-scale dataset designed to advance 3D Med-VQA using radiology CT scans. The 3D-RAD dataset encompasses six diverse VQA tasks: anomaly detection, image observation, medical computation, existence detection, static temporal diagnosis, and longitudinal temporal diagnosis. It supports both open- and closed-ended questions while introducing complex reasoning challenges, including computational tasks and multi-stage temporal analysis, to enable comprehensive benchmarking. Extensive evaluations demonstrate that existing vision-language models (VLMs), especially medical VLMs exhibit limited generalization, particularly in multi-temporal tasks, underscoring the challenges of real-world 3D diagnostic reasoning. To drive future advancements, we release a high-quality training set 3D-RAD-T of 136,195 expert-aligned samples, showing that fine-tuning on this dataset could significantly enhance model performance. Our dataset and code, aiming to catalyze multimodal medical AI research and establish a robust foundation for 3D medical visual understanding, are publicly available at https://github.com/Tang-xiaoxiao/3D-RAD.", "categories": ["cs.CV"]}
+{"id": "2506.11166", "date": "2025-06-11", "title": "Test-Time-Scaling for Zero-Shot Diagnosis with Visual-Language Reasoning", "abstract": "As a cornerstone of patient care, clinical decision-making significantly influences patient outcomes and can be enhanced by large language models (LLMs). Although LLMs have demonstrated remarkable performance, their application to visual question answering in medical imaging, particularly for reasoning-based diagnosis, remains largely unexplored. Furthermore, supervised fine-tuning for reasoning tasks is largely impractical due to limited data availability and high annotation costs. In this work, we introduce a zero-shot framework for reliable medical image diagnosis that enhances the reasoning capabilities of LLMs in clinical settings through test-time scaling. Given a medical image and a textual prompt, a vision-language model processes a medical image along with a corresponding textual prompt to generate multiple descriptions or interpretations of visual features. These interpretations are then fed to an LLM, where a test-time scaling strategy consolidates multiple candidate outputs into a reliable final diagnosis. We evaluate our approach across various medical imaging modalities -- including radiology, ophthalmology, and histopathology -- and demonstrate that the proposed test-time scaling strategy enhances diagnostic accuracy for both our and baseline methods. Additionally, we provide an empirical analysis showing that the proposed approach, which allows unbiased prompting in the first stage, improves the reliability of LLM-generated diagnoses and enhances classification accuracy.", "categories": ["cs.AI", "cs.CV"]}
+{"id": "2506.12307", "date": "2025-06-14", "title": "Med-U1: Incentivizing Unified Medical Reasoning in LLMs via Large-scale Reinforcement Learning", "abstract": "Medical Question-Answering (QA) encompasses a broad spectrum of tasks, including multiple choice questions (MCQ), open-ended text generation, and complex computational reasoning. Despite this variety, a unified framework for delivering high-quality medical QA has yet to emerge. Although recent progress in reasoning-augmented large language models (LLMs) has shown promise, their ability to achieve comprehensive medical understanding is still largely unexplored. In this paper, we present Med-U1, a unified framework for robust reasoning across medical QA tasks with diverse output formats, ranging from MCQs to complex generation and computation tasks. Med-U1 employs pure large-scale reinforcement learning with mixed rule-based binary reward functions, incorporating a length penalty to manage output verbosity. With multi-objective reward optimization, Med-U1 directs LLMs to produce concise and verifiable reasoning chains. Empirical results reveal that Med-U1 significantly improves performance across multiple challenging Med-QA benchmarks, surpassing even larger specialized and proprietary models. Furthermore, Med-U1 demonstrates robust generalization to out-of-distribution (OOD) tasks. Extensive analysis presents insights into training strategies, reasoning chain length control, and reward design for medical LLMs. Our code is available here.", "categories": ["cs.AI", "cs.CL"]}
+{"id": "2506.12849", "date": "2025-06-15", "title": "CAPO: Reinforcing Consistent Reasoning in Medical Decision-Making", "abstract": "In medical visual question answering (Med-VQA), achieving accurate responses relies on three critical steps: precise perception of medical imaging data, logical reasoning grounded in visual input and textual questions, and coherent answer derivation from the reasoning process. Recent advances in general vision-language models (VLMs) show that large-scale reinforcement learning (RL) could significantly enhance both reasoning capabilities and overall model performance. However, their application in medical domains is hindered by two fundamental challenges: 1) misalignment between perceptual understanding and reasoning stages, and 2) inconsistency between reasoning pathways and answer generation, both compounded by the scarcity of high-quality medical datasets for effective large-scale RL. In this paper, we first introduce Med-Zero-17K, a curated dataset for pure RL-based training, encompassing over 30 medical image modalities and 24 clinical tasks. Moreover, we propose a novel large-scale RL framework for Med-VLMs, Consistency-Aware Preference Optimization (CAPO), which integrates rewards to ensure fidelity between perception and reasoning, consistency in reasoning-to-answer derivation, and rule-based accuracy for final responses. Extensive experiments on both in-domain and out-of-domain scenarios demonstrate the superiority of our method over strong VLM baselines, showcasing strong generalization capability to 3D Med-VQA benchmarks and R1-like training paradigms.", "categories": ["cs.CV"]}
+{"id": "2506.14035", "date": "2025-06-16", "title": "SimpleDoc: Multi-Modal Document Understanding with Dual-Cue Page Retrieval and Iterative Refinement", "abstract": "Document Visual Question Answering (DocVQA) is a practical yet challenging task, which is to ask questions based on documents while referring to multiple pages and different modalities of information, e.g, images and tables. To handle multi-modality, recent methods follow a similar Retrieval Augmented Generation (RAG) pipeline, but utilize Visual Language Models (VLMs) based embedding model to embed and retrieve relevant pages as images, and generate answers with VLMs that can accept an image as input. In this paper, we introduce SimpleDoc, a lightweight yet powerful retrieval - augmented framework for DocVQA. It boosts evidence page gathering by first retrieving candidates through embedding similarity and then filtering and re-ranking these candidates based on page summaries. A single VLM-based reasoner agent repeatedly invokes this dual-cue retriever, iteratively pulling fresh pages into a working memory until the question is confidently answered. SimpleDoc outperforms previous baselines by 3.2% on average on 4 DocVQA datasets with much fewer pages retrieved. Our code is available at https://github.com/ag2ai/SimpleDoc.", "categories": ["cs.AI", "cs.CV"]}
+{"id": "2506.14451", "date": "2025-06-17", "title": "Adapting Lightweight Vision Language Models for Radiological Visual Question Answering", "abstract": "Recent advancements in vision-language systems have improved the accuracy of Radiological Visual Question Answering (VQA) Models. However, some challenges remain across each stage of model development: limited expert-labeled images hinders data procurement at scale; the intricate and nuanced patterns of radiological images make modeling inherently difficult; and the lack of evaluation evaluation efforts makes it difficult to identify cases where the model might be ill-conditioned. In this study, we fine-tune a lightweight 3B parameter vision-language model for Radiological VQA, demonstrating that small models, when appropriately tuned with curated data, can achieve robust performance across both open- and closed-ended questions. We propose a cost-effective training pipeline from synthetic question-answer pair generation to multi-stage fine-tuning on specialised radiological domain-targeted datasets (e.g., ROCO v2.0, MedPix v2.0). Our results show that despite operating at a fraction of the scale of state-of-the-art models such as LLaVA-Med, our model achieves promising performance given its small parameter size and the limited scale of training data. We introduce a lightweight saliency-based diagnostic tool that enables domain experts to inspect VQA model performance and identify ill-conditioned failure modes through saliency analysis.", "categories": ["cs.AI", "cs.CV"]}
+{"id": "2507.01029", "date": "2025-06-18", "title": "PathCoT: Chain-of-Thought Prompting for Zero-shot Pathology Visual Reasoning", "abstract": "With the development of generative artificial intelligence and instruction tuning techniques, multimodal large language models (MLLMs) have made impressive progress on general reasoning tasks. Benefiting from the chain-of-thought (CoT) methodology, MLLMs can solve the visual reasoning problem step-by-step. However, existing MLLMs still face significant challenges when applied to pathology visual reasoning tasks: (1) LLMs often underperforms because they lack domain-specific information, which can lead to model hallucinations. (2) The additional reasoning steps in CoT may introduce errors, leading to the divergence of answers. To address these limitations, we propose PathCoT, a novel zero-shot CoT prompting method which integrates the pathology expert-knowledge into the reasoning process of MLLMs and incorporates self-evaluation to mitigate divergence of answers. Specifically, PathCoT guides the MLLM with prior knowledge to perform as pathology experts, and provides comprehensive analysis of the image with their domain-specific knowledge. By incorporating the experts' knowledge, PathCoT can obtain the answers with CoT reasoning. Furthermore, PathCoT incorporates a self-evaluation step that assesses both the results generated directly by MLLMs and those derived through CoT, finally determining the reliable answer. The experimental results on the PathMMU dataset demonstrate the effectiveness of our method on pathology visual understanding and reasoning.", "categories": ["cs.AI", "cs.CL", "cs.LG"]}
+{"id": "2506.17903", "date": "2025-06-22", "title": "Cause-Effect Driven Optimization for Robust Medical Visual Question Answering with Language Biases", "abstract": "Existing Medical Visual Question Answering (Med-VQA) models often suffer from language biases, where spurious correlations between question types and answer categories are inadvertently established. To address these issues, we propose a novel Cause-Effect Driven Optimization framework called CEDO, that incorporates three well-established mechanisms, i.e., Modality-driven Heterogeneous Optimization (MHO), Gradient-guided Modality Synergy (GMS), and Distribution-adapted Loss Rescaling (DLR), for comprehensively mitigating language biases from both causal and effectual perspectives. Specifically, MHO employs adaptive learning rates for specific modalities to achieve heterogeneous optimization, thus enhancing robust reasoning capabilities. Additionally, GMS leverages the Pareto optimization method to foster synergistic interactions between modalities and enforce gradient orthogonality to eliminate bias updates, thereby mitigating language biases from the effect side, i.e., shortcut bias. Furthermore, DLR is designed to assign adaptive weights to individual losses to ensure balanced learning across all answer categories, effectively alleviating language biases from the cause side, i.e., imbalance biases within datasets. Extensive experiments on multiple traditional and bias-sensitive benchmarks consistently demonstrate the robustness of CEDO over state-of-the-art competitors.", "categories": ["cs.AI", "cs.CV"]}
+{"id": "2506.17939", "date": "2025-06-22", "title": "GEMeX-RMCoT: An Enhanced Med-VQA Dataset for Region-Aware Multimodal Chain-of-Thought Reasoning", "abstract": "Medical visual question answering aims to support clinical decision-making by enabling models to answer natural language questions based on medical images. While recent advances in multi-modal learning have significantly improved performance, current methods still suffer from limited answer reliability and poor interpretability, impairing the ability of clinicians and patients to understand and trust model outputs. To address these limitations, this work first proposes a Region-Aware Multimodal Chain-of-Thought (RMCoT) dataset, in which the process of producing an answer is preceded by a sequence of intermediate reasoning steps that explicitly ground relevant visual regions of the medical image, thereby providing fine-grained explainability. Furthermore, we introduce a novel verifiable reward mechanism for reinforcement learning to guide post-training, improving the alignment between the model's reasoning process and its final answer. Remarkably, our method achieves comparable performance using only one-eighth of the training data, demonstrating the efficiency and effectiveness of the proposal. The dataset is available at https://www.med-vqa.com/GEMeX/.", "categories": ["cs.AI", "cs.CV"]}
+{"id": "2506.19217", "date": "2025-06-24", "title": "MedErr-CT: A Visual Question Answering Benchmark for Identifying and Correcting Errors in CT Reports", "abstract": "Computed Tomography (CT) plays a crucial role in clinical diagnosis, but the growing demand for CT examinations has raised concerns about diagnostic errors. While Multimodal Large Language Models (MLLMs) demonstrate promising comprehension of medical knowledge, their tendency to produce inaccurate information highlights the need for rigorous validation. However, existing medical visual question answering (VQA) benchmarks primarily focus on simple visual recognition tasks, lacking clinical relevance and failing to assess expert-level knowledge. We introduce MedErr-CT, a novel benchmark for evaluating medical MLLMs' ability to identify and correct errors in CT reports through a VQA framework. The benchmark includes six error categories - four vision-centric errors (Omission, Insertion, Direction, Size) and two lexical error types (Unit, Typo) - and is organized into three task levels: classification, detection, and correction. Using this benchmark, we quantitatively assess the performance of state-of-the-art 3D medical MLLMs, revealing substantial variation in their capabilities across different error types. Our benchmark contributes to the development of more reliable and clinically applicable MLLMs, ultimately helping reduce diagnostic errors and improve accuracy in clinical practice. The code and datasets are available at https://github.com/babbu3682/MedErr-CT.", "categories": ["cs.AI", "cs.CV"]}
+{"id": "2506.19469", "date": "2025-06-24", "title": "Surgery-R1: Advancing Surgical-VQLA with Reasoning Multimodal Large Language Model via Reinforcement Learning", "abstract": "In recent years, significant progress has been made in the field of surgical scene understanding, particularly in the task of Visual Question Localized-Answering in robotic surgery (Surgical-VQLA). However, existing Surgical-VQLA models lack deep reasoning capabilities and interpretability in surgical scenes, which limits their reliability and potential for development in clinical applications. To address this issue, inspired by the development of Reasoning Multimodal Large Language Models (MLLMs), we first build the Surgery-R1-54k dataset, including paired data for Visual-QA, Grounding-QA, and Chain-of-Thought (CoT). Then, we propose the first Reasoning MLLM for Surgical-VQLA (Surgery-R1). In our Surgery-R1, we design a two-stage fine-tuning mechanism to enable the basic MLLM with complex reasoning abilities by utilizing supervised fine-tuning (SFT) and reinforcement fine-tuning (RFT). Furthermore, for an efficient and high-quality rule-based reward system in our RFT, we design a Multimodal Coherence reward mechanism to mitigate positional illusions that may arise in surgical scenarios. Experiment results demonstrate that Surgery-R1 outperforms other existing state-of-the-art (SOTA) models in the Surgical-VQLA task and widely-used MLLMs, while also validating its reasoning capabilities and the effectiveness of our approach. The code and dataset will be organized in https://github.com/FiFi-HAO467/Surgery-R1.", "categories": ["cs.AI", "cs.CV"]}
+{"id": "2506.22500", "date": "2025-06-25", "title": "OR-VSKC: Resolving Visual-Semantic Knowledge Conflicts in Operating Rooms with Synthetic Data-Guided Alignment", "abstract": "Automated identification of surgical safety risks is critical for improving patient outcomes; however, Multimodal Large Language Models (MLLMs) frequently suffer from Visual-Semantic Knowledge Conflicts (VS-KC), a phenomenon where models possess safety knowledge but fail to activate it during visual inspection. Investigating this alignment gap in operating rooms (ORs) is impeded by a critical bottleneck: the scarcity and privacy constraints of real-world OR data depicting safety violations. To address this, we introduce OR-VSKC, a benchmark for studying VS-KC and surgical risk perception in strictly regulated OR environments. Constructed via our Protocol-to-Pixel Generative Framework, OR-VSKC comprises 28,190 high-fidelity synthetic images grounded in authoritative safety standards, complemented by a 713-image expert-authored challenge subset validated by multiple experts. The full benchmark is built from authentic OR contexts drawn from the 4D-OR and CAMMA-MVOR datasets, where the 4D-OR-based portion serves as the primary benchmark core and the CAMMA-MVOR-based portion is reserved for external validation and cross-dataset generalization analysis. Evaluations of state-of-the-art MLLMs reveal substantial reliability gaps even in advanced generalist models. Furthermore, experiments show that fine-tuning on OR-VSKC effectively mitigates VS-KC and enables robust generalization to unseen camera viewpoints. We open-source the code and dataset to support reproducible research in safety-critical medical environments. The source code is available at https://github.com/zgg2577/VS-KC.", "categories": ["cs.AI", "cs.CV"]}
+{"id": "2506.22900", "date": "2025-06-28", "title": "MOTOR: Multimodal Optimal Transport via Grounded Retrieval in Medical Visual Question Answering", "abstract": "Medical visual question answering (MedVQA) plays a vital role in clinical decision-making by providing contextually rich answers to image-based queries. Although vision-language models (VLMs) are widely used for this task, they often generate factually incorrect answers. Retrieval-augmented generation addresses this challenge by providing information from external sources, but risks retrieving irrelevant context, which can degrade the reasoning capabilities of VLMs. Re-ranking retrievals, as introduced in existing approaches, enhances retrieval relevance by focusing on query-text alignment. However, these approaches neglect the visual or multimodal context, which is particularly crucial for medical diagnosis. We propose MOTOR, a novel multimodal retrieval and re-ranking approach that leverages grounded captions and optimal transport. It captures the underlying relationships between the query and the retrieved context based on textual and visual information. Consequently, our approach identifies more clinically relevant contexts to augment the VLM input. Empirical analysis and human expert evaluation demonstrate that MOTOR achieves higher accuracy on MedVQA datasets, outperforming state-of-the-art methods by an average of 6.45%. Code is available at https://github.com/BioMedIA-MBZUAI/MOTOR.", "categories": ["cs.CL", "cs.CV"]}