Daily Papers

Skeletonization is a popular shape analysis technique that models an object's interior as opposed to just its boundary. Fitting template-based skeletal models is a time-consuming process requiring much manual parameter tuning. Recently, machine learning-based methods have shown promise for generating s-reps from object boundaries. In this work, we propose a new skeletonization method which leverages graph convolutional networks to produce skeletal representations (s-reps) from dense segmentation masks. The method is evaluated on both synthetic data and real hippocampus segmentations, achieving promising results and fast inference.

Numerical approximations of partial differential equations (PDEs) are routinely employed to formulate the solution of physics, engineering and mathematical problems involving functions of several variables, such as the propagation of heat or sound, fluid flow, elasticity, electrostatics, electrodynamics, and more. While this has led to solving many complex phenomena, there are some limitations. Conventional approaches such as Finite Element Methods (FEMs) and Finite Differential Methods (FDMs) require considerable time and are computationally expensive. In contrast, data driven machine learning-based methods such as neural networks provide a faster, fairly accurate alternative, and have certain advantages such as discretization invariance and resolution invariance. This article aims to provide a comprehensive insight into how data-driven approaches can complement conventional techniques to solve engineering and physics problems, while also noting some of the major pitfalls of machine learning-based approaches. Furthermore, we highlight, a novel and fast machine learning-based approach (~1000x) to learning the solution operator of a PDE operator learning. We will note how these new computational approaches can bring immense advantages in tackling many problems in fundamental and applied physics.

Machine learning has emerged as a powerful solution to the modern challenges in accelerator physics. However, the limited availability of beam time, the computational cost of simulations, and the high-dimensionality of optimisation problems pose significant challenges in generating the required data for training state-of-the-art machine learning models. In this work, we introduce Cheetah, a PyTorch-based high-speed differentiable linear-beam dynamics code. Cheetah enables the fast collection of large data sets by reducing computation times by multiple orders of magnitude and facilitates efficient gradient-based optimisation for accelerator tuning and system identification. This positions Cheetah as a user-friendly, readily extensible tool that integrates seamlessly with widely adopted machine learning tools. We showcase the utility of Cheetah through five examples, including reinforcement learning training, gradient-based beamline tuning, gradient-based system identification, physics-informed Bayesian optimisation priors, and modular neural network surrogate modelling of space charge effects. The use of such a high-speed differentiable simulation code will simplify the development of machine learning-based methods for particle accelerators and fast-track their integration into everyday operations of accelerator facilities.

Mapping crops using remote sensing technology is important for food security and land management. Machine learning-based methods has become a popular approach for crop mapping in recent years. However, the key to machine learning, acquiring ample and accurate samples, is usually time-consuming and laborious. To solve this problem, a crop mapping method in the small sample/no sample case that integrating domain knowledge and using a cascaded classification framework that combine a weak classifier learned from samples with strong features and a strong classifier trained by samples with weak feature was proposed. First, based on the domain knowledge of various crops, a low-capacity classifier such as decision tree was applied to acquire those pixels with distinctive features and complete observation sequences as "strong feature" samples. Then, to improve the representativeness of these samples, sample augmentation strategy that artificially remove the observations of "strong feature" samples according to the average valid observation proportion in target area was applied. Finally, based on the original samples and augmented samples, a large-capacity classifier such as random forest was trained for crop mapping. The method achieved an overall accuracy of 82% in the MAP crop recognition competition held by Syngenta Group, China in 2021 (third prize, ranked fourth). This method integrates domain knowledge to overcome the difficulties of sample acquisition, providing a convenient, fast and accurate solution for crop mapping.

Robust detection and tracking of objects is crucial for the deployment of autonomous vehicle technology. Image based benchmark datasets have driven development in computer vision tasks such as object detection, tracking and segmentation of agents in the environment. Most autonomous vehicles, however, carry a combination of cameras and range sensors such as lidar and radar. As machine learning based methods for detection and tracking become more prevalent, there is a need to train and evaluate such methods on datasets containing range sensor data along with images. In this work we present nuTonomy scenes (nuScenes), the first dataset to carry the full autonomous vehicle sensor suite: 6 cameras, 5 radars and 1 lidar, all with full 360 degree field of view. nuScenes comprises 1000 scenes, each 20s long and fully annotated with 3D bounding boxes for 23 classes and 8 attributes. It has 7x as many annotations and 100x as many images as the pioneering KITTI dataset. We define novel 3D detection and tracking metrics. We also provide careful dataset analysis as well as baselines for lidar and image based detection and tracking. Data, development kit and more information are available online.

Understanding predictions made by deep neural networks is notoriously difficult, but also crucial to their dissemination. As all machine learning based methods, they are as good as their training data, and can also capture unwanted biases. While there are tools that can help understand whether such biases exist, they do not distinguish between correlation and causation, and might be ill-suited for text-based models and for reasoning about high level language concepts. A key problem of estimating the causal effect of a concept of interest on a given model is that this estimation requires the generation of counterfactual examples, which is challenging with existing generation technology. To bridge that gap, we propose CausaLM, a framework for producing causal model explanations using counterfactual language representation models. Our approach is based on fine-tuning of deep contextualized embedding models with auxiliary adversarial tasks derived from the causal graph of the problem. Concretely, we show that by carefully choosing auxiliary adversarial pre-training tasks, language representation models such as BERT can effectively learn a counterfactual representation for a given concept of interest, and be used to estimate its true causal effect on model performance. A byproduct of our method is a language representation model that is unaffected by the tested concept, which can be useful in mitigating unwanted bias ingrained in the data.

Conventionally, evaluation for the diagnosis of Autism spectrum disorder is done by a trained specialist through questionnaire-based formal assessments and by observation of behavioral cues under various settings to capture the early warning signs of autism. These evaluation techniques are highly subjective and their accuracy relies on the experience of the specialist. In this regard, machine learning-based methods for automated capturing of early signs of autism from the recorded videos of the children is a promising alternative. In this paper, the authors propose a novel pipelined deep learning architecture to detect certain self-stimulatory behaviors that help in the diagnosis of autism spectrum disorder (ASD). The authors also supplement their tool with an augmented version of the Self Stimulatory Behavior Dataset (SSBD) and also propose a new label in SSBD Action detection: no-class. The deep learning model with the new dataset is made freely available for easy adoption to the researchers and developers community. An overall accuracy of around 81% was achieved from the proposed pipeline model that is targeted for real-time and hands-free automated diagnosis. All of the source code, data, licenses of use, and other relevant material is made freely available in https://github.com/sarl-iiitb/

Molecules are frequently represented as graphs, but the underlying 3D molecular geometry (the locations of the atoms) ultimately determines most molecular properties. However, most molecules are not static and at room temperature adopt a wide variety of geometries or conformations. The resulting distribution on geometries p(x) is known as the Boltzmann distribution, and many molecular properties are expectations computed under this distribution. Generating accurate samples from the Boltzmann distribution is therefore essential for computing these expectations accurately. Traditional sampling-based methods are computationally expensive, and most recent machine learning-based methods have focused on identifying modes in this distribution rather than generating true samples. Generating such samples requires capturing conformational variability, and it has been widely recognized that the majority of conformational variability in molecules arises from rotatable bonds. In this work, we present VonMisesNet, a new graph neural network that captures conformational variability via a variational approximation of rotatable bond torsion angles as a mixture of von Mises distributions. We demonstrate that VonMisesNet can generate conformations for arbitrary molecules in a way that is both physically accurate with respect to the Boltzmann distribution and orders of magnitude faster than existing sampling methods.

Basic human values represent a set of values such as security, independence, success, kindness, and pleasure, which we deem important to our lives. Each of us holds different values with different degrees of significance. Existing studies show that values of a person can be identified from their social network usage. However, the value priority of a person may change over time due to different factors such as life experiences, influence, social structure and technology. Existing studies do not conduct any analysis regarding the change of users' value from the social influence, i.e., group persuasion, form the social media usage. In our research, first, we predict users' value score by the influence of friends from their social media usage. We propose a Bounded Confidence Model (BCM) based value dynamics model from 275 different ego networks in Facebook that predicts how social influence may persuade a person to change their value over time. Then, to predict better, we use particle swarm optimization based hyperparameter tuning technique. We observe that these optimized hyperparameters produce accurate future value score. We also run our approach with different machine learning based methods and find support vector regression (SVR) outperforms other regressor models. By using SVR with the best hyperparameters of BCM model, we find the lowest Mean Squared Error (MSE) score 0.00347.

Automatic phenotype concept recognition from unstructured text remains a challenging task in biomedical text mining research. Previous works that address the task typically use dictionary-based matching methods, which can achieve high precision but suffer from lower recall. Recently, machine learning-based methods have been proposed to identify biomedical concepts, which can recognize more unseen concept synonyms by automatic feature learning. However, most methods require large corpora of manually annotated data for model training, which is difficult to obtain due to the high cost of human annotation. In this paper, we propose PhenoTagger, a hybrid method that combines both dictionary and machine learning-based methods to recognize Human Phenotype Ontology (HPO) concepts in unstructured biomedical text. We first use all concepts and synonyms in HPO to construct a dictionary, which is then used to automatically build a distantly supervised training dataset for machine learning. Next, a cutting-edge deep learning model is trained to classify each candidate phrase (n-gram from input sentence) into a corresponding concept label. Finally, the dictionary and machine learning-based prediction results are combined for improved performance. Our method is validated with two HPO corpora, and the results show that PhenoTagger compares favorably to previous methods. In addition, to demonstrate the generalizability of our method, we retrained PhenoTagger using the disease ontology MEDIC for disease concept recognition to investigate the effect of training on different ontologies. Experimental results on the NCBI disease corpus show that PhenoTagger without requiring manually annotated training data achieves competitive performance as compared with state-of-the-art supervised methods.

Machine-learning-based parameterizations (i.e. representation of sub-grid processes) of global climate models or turbulent simulations have recently been proposed as a powerful alternative to physical, but empirical, representations, offering a lower computational cost and higher accuracy. Yet, those approaches still suffer from a lack of generalization and extrapolation beyond the training data, which is however critical to projecting climate change or unobserved regimes of turbulence. Here we show that a multi-fidelity approach, which integrates datasets of different accuracy and abundance, can provide the best of both worlds: the capacity to extrapolate leveraging the physically-based parameterization and a higher accuracy using the machine-learning-based parameterizations. In an application to climate modeling, the multi-fidelity framework yields more accurate climate projections without requiring major increase in computational resources. Our multi-fidelity randomized prior networks (MF-RPNs) combine physical parameterization data as low-fidelity and storm-resolving historical run's data as high-fidelity. To extrapolate beyond the training data, the MF-RPNs are tested on high-fidelity warming scenarios, +4K, data. We show the MF-RPN's capacity to return much more skillful predictions compared to either low- or high-fidelity (historical data) simulations trained only on one regime while providing trustworthy uncertainty quantification across a wide range of scenarios. Our approach paves the way for the use of machine-learning based methods that can optimally leverage historical observations or high-fidelity simulations and extrapolate to unseen regimes such as climate change.

The proliferation of hate speech has inflicted significant societal harm, with its intensity and directionality closely tied to specific targets and arguments. In recent years, numerous machine learning-based methods have been developed to detect hateful comments on online platforms automatically. However, research on Chinese hate speech detection lags behind, and interpretability studies face two major challenges: first, the scarcity of span-level fine-grained annotated datasets limits models' deep semantic understanding of hate speech; second, insufficient research on identifying and interpreting coded hate speech restricts model explainability in complex real-world scenarios. To address these, we make the following contributions: (1) We introduce the Span-level Target-Aware Toxicity Extraction dataset (STATE ToxiCN), the first span-level Chinese hate speech dataset, and evaluate the hate semantic understanding of existing models using it. (2) We conduct the first comprehensive study on Chinese coded hate terms, LLMs' ability to interpret hate semantics. (3) We propose a method to integrate an annotated lexicon into models, significantly enhancing hate speech detection performance. Our work provides valuable resources and insights to advance the interpretability of Chinese hate speech detection research.

The growing demand for halal cosmetic products has exposed significant challenges, especially in Muslim-majority countries. Recently, various machine learning-based strategies, e.g., image-based methods, have shown remarkable success in predicting the halal status of cosmetics. However, these methods mainly focus on analyzing the discrete and specific ingredients within separate cosmetics, which ignore the high-order and complex relations between cosmetics and ingredients. To address this problem, we propose a halal cosmetic recommendation framework, namely HaCKG, that leverages a knowledge graph of cosmetics and their ingredients to explicitly model and capture the relationships between cosmetics and their components. By representing cosmetics and ingredients as entities within the knowledge graph, HaCKG effectively learns the high-order and complex relations between entities, offering a robust method for predicting halal status. Specifically, we first construct a cosmetic knowledge graph representing the relations between various cosmetics, ingredients, and their properties. We then propose a pre-trained relational graph attention network model with residual connections to learn the structural relation between entities in the knowledge graph. The pre-trained model is then fine-tuned on downstream cosmetic data to predict halal status. Extensive experiments on the cosmetic dataset over halal prediction tasks demonstrate the superiority of our model over state-of-the-art baselines.

Over the last few years, machine learning based methods have been applied to extract information from news flow in the financial domain. However, this information has mostly been in the form of the financial sentiments contained in the news headlines, primarily for the stock prices. In our current work, we propose that various other dimensions of information can be extracted from news headlines, which will be of interest to investors, policy-makers and other practitioners. We propose a framework that extracts information such as past movements and expected directionality in prices, asset comparison and other general information that the news is referring to. We apply this framework to the commodity "Gold" and train the machine learning models using a dataset of 11,412 human-annotated news headlines (released with this study), collected from the period 2000-2019. We experiment to validate the causal effect of news flow on gold prices and observe that the information produced from our framework significantly impacts the future gold price.

Prediction of future movement of stock prices has been a subject matter of many research work. In this work, we propose a hybrid approach for stock price prediction using machine learning and deep learning-based methods. We select the NIFTY 50 index values of the National Stock Exchange of India, over a period of four years, from January 2015 till December 2019. Based on the NIFTY data during the said period, we build various predictive models using machine learning approaches, and then use those models to predict the Close value of NIFTY 50 for the year 2019, with a forecast horizon of one week. For predicting the NIFTY index movement patterns, we use a number of classification methods, while for forecasting the actual Close values of NIFTY index, various regression models are built. We, then, augment our predictive power of the models by building a deep learning-based regression model using Convolutional Neural Network with a walk-forward validation. The CNN model is fine-tuned for its parameters so that the validation loss stabilizes with increasing number of iterations, and the training and validation accuracies converge. We exploit the power of CNN in forecasting the future NIFTY index values using three approaches which differ in number of variables used in forecasting, number of sub-models used in the overall models and, size of the input data for training the models. Extensive results are presented on various metrics for all classification and regression models. The results clearly indicate that CNN-based multivariate forecasting model is the most effective and accurate in predicting the movement of NIFTY index values with a weekly forecast horizon.

The rapid integration of renewable energy sources is transforming modern electric power systems into converter-dominated networks characterized by complex multi-timescale dynamics and new stability interactions over a wide frequency range. Accurate analysis of these phenomena requires high-fidelity models of transmission networks and power electronic converters, which often result in large-scale differential-algebraic systems with significant computational burden. This paper provides an analytical review of model order reduction techniques for converter-rich power systems, with particular emphasis on the key equations employed in the reduction process. Advantages and limitations of commonly used strategies, including timescale-based singular perturbation, projection-based, operator-based, data-driven, and machine-learning based methods, are discussed. The synthesis highlights key challenges related to harmonic interactions and multi-frequency dynamics, and outlines directions for the development of computationally efficient yet dynamically accurate reduced-order models for future power systems.

Manufacturable chip layouts must satisfy thousands of geometry-based design rules, and design rule checking (DRC) enforces them by running executable DRC scripts on layouts. Translating natural language rules into correct DRC scripts is labor-intensive and requires specialized expertise, motivating LLM agents for DRC script synthesis and debugging. However, existing benchmarks have small evaluation sets and often evaluate scripts by code similarity rather than execution correctness, and prior machine learning-based methods either ignore execution feedback or require labeled test layouts as agent's input. To this end, we introduce Rule2DRC, a large-scale benchmark for DRC script coding agents with 1,000 rule-to-script tasks and 13,921 evaluation chip layouts for execution-based scoring. Rule2DRC provides an evaluation pipeline that measures functional correctness via DRC execution outcomes without requiring evaluation layouts as input to the agent. We also propose SplitTester, a tester agent for program selection that uses execution feedback to generate discriminative test cases and separate previously indistinguishable candidate scripts, substantially improving Best-of-N selection performance in this domain. We release the code at https://github.com/snu-mllab/Rule2DRC.

Deep learning underpins a wide range of applications in MRI, including reconstruction, artifact removal, and segmentation. However, progress has been driven largely by public datasets focused on brain and knee imaging, shaping how models are trained and evaluated. As a result, careful studies of the reliability of these models across diverse anatomical settings remain limited. In this work, we introduce MosaicMRI, a large and diverse collection of fully sampled raw musculoskeletal (MSK) MR measurements designed for training and evaluating machine-learning-based methods. MosaicMRI is the largest open-source raw MSK MRI dataset to date, comprising 2,671 volumes and 80,156 slices. The dataset offers substantial diversity in volume orientation (e.g., axial, sagittal), imaging contrasts (e.g., PD, T1, T2), anatomies (e.g., spine, knee, hip, ankle, and others), and numbers of acquisition coils. Using VarNet as a baseline for accelerated reconstruction task, we perform a comprehensive set of experiments to study scaling behavior with respect to both model capacity and dataset size. Interestingly, models trained on the combined anatomies significantly outperform anatomy-specific models in low-sample regimes, highlighting the benefits of anatomical diversity and the presence of exploitable cross-anatomical correlations. We further evaluate robustness and cross-anatomy generalization by training models on one anatomy (e.g., spine) and testing them on another (e.g., knee). Notably, we identify groups of body parts (e.g., foot and elbow) that generalize well with each other, and highlight that performance under domain shifts depends on both training set size, anatomy, and protocol-specific factors.

In this paper, a novel machine learning derived control performance assessment (CPA) classification system is proposed. It is dedicated for a wide class of PID-based control industrial loops with processes exhibiting dynamical properties close to second order plus delay time (SOPDT). The proposed concept is very general and easy to configure to distinguish between acceptable and poor closed loop performance. This approach allows for determining the best (but also robust and practically achievable) closed loop performance based on very popular and intuitive closed loop quality factors. Training set can be automatically derived off-line using a number of different, diverse control performance indices (CPIs) used as discriminative features of the assessed control system. The proposed extended set of CPIs is discussed with comprehensive performance assessment of different machine learning based classification methods and practical application of the suggested solution. As a result, a general-purpose CPA system is derived that can be immediately applied in practice without any preliminary or additional learning stage during normal closed loop operation. It is verified by practical application to assess the control system for a laboratory heat exchange and distribution setup.

IR drop analysis is essential in physical chip design to ensure the power integrity of on-chip power delivery networks. Traditional Electronic Design Automation (EDA) tools have become slow and expensive as transistor density scales. Recent works have introduced machine learning (ML)-based methods that formulate IR drop analysis as an image prediction problem. These existing ML approaches fail to capture both local and long-range dependencies and ignore crucial geometrical and topological information from physical layouts and logical connectivity. To address these limitations, we propose GIF, a Generative IR drop Framework that uses both geometrical and topological information to generate IR drop images. GIF fuses image and graph features to guide a conditional diffusion process, producing high-quality IR drop images. For instance, On the CircuitNet-N28 dataset, GIF achieves 0.78 SSIM, 0.95 Pearson correlation, 21.77 PSNR, and 0.026 NMAE, outperforming prior methods. These results demonstrate that our framework, using diffusion based multimodal conditioning, reliably generates high quality IR drop images. This shows that IR drop analysis can effectively leverage recent advances in generative modeling when geometric layout features and logical circuit topology are jointly modeled. By combining geometry aware spatial features with logical graph representations, GIF enables IR drop analysis to benefit from recent advances in generative modeling for structured image generation.

Database knob tuning is a critical challenge in the database community, aiming to optimize knob values to enhance database performance for specific workloads. DBMS often feature hundreds of tunable knobs, posing a significant challenge for DBAs to recommend optimal configurations. Consequently, many machine learning-based tuning methods have been developed to automate this process. Despite the introduction of various optimizers, practical applications have unveiled a new problem: they typically require numerous workload runs to achieve satisfactory performance, a process that is both time-consuming and resource-intensive. This inefficiency largely stems from the optimal configuration often being substantially different from the default setting, necessitating multiple iterations during tuning. Recognizing this, we argue that an effective starting point could significantly reduce redundant exploration in less efficient areas, thereby potentially speeding up the tuning process for the optimizers. Based on this assumption, we introduce LLMTune, a large language model-based configuration generator designed to produce an initial, high-quality configuration for new workloads. These generated configurations can then serve as starting points for various base optimizers, accelerating their tuning processes. To obtain training data for LLMTune's supervised fine-tuning, we have devised a new automatic data generation framework capable of efficiently creating a large number of <workload, configuration> pairs. We have conducted thorough experiments to evaluate LLMTune's effectiveness with different workloads, such as TPC-H and JOB. In comparison to leading methods, LLMTune demonstrates a quicker ability to identify superior configurations. For instance, with the challenging TPC-H workload, our LLMTune achieves a significant 15.6x speed-up ratio in finding the best-performing configurations.

In this paper, we present a general scheme for building reproducible and extensible datasets for website phishing detection. The aim is to (1) enable comparison of systems using different features, (2) overtake the short-lived nature of phishing websites, and (3) keep track of the evolution of phishing tactics. For experimenting the proposed scheme, we start by adopting a refined classification of website phishing features and we systematically select a total of 87 commonly recognized ones, we classify them, and we made them subjects for relevance and runtime analysis. We use the collected set of features to build a dataset in light of the proposed scheme. Thereafter, we use a conceptual replication approach to check the genericity of former findings for the built dataset. Specifically, we evaluate the performance of classifiers on individual classes and on combinations of classes, we investigate different combinations of models, and we explore the effects of filter and wrapper methods on the selection of discriminative features. The results show that Random Forest is the most predictive classifier. Features gathered from external services are found the most discriminative where features extracted from web page contents are found less distinguishing. Besides external service based features, some web page content features are found time consuming and not suitable for runtime detection. The use of hybrid features provided the best accuracy score of 96.61%. By investigating different feature selection methods, filter-based ranking together with incremental removal of less important features improved the performance up to 96.83% better than wrapper methods.

Variable names are critical for conveying intended program behavior. Machine learning-based program analysis methods use variable name representations for a wide range of tasks, such as suggesting new variable names and bug detection. Ideally, such methods could capture semantic relationships between names beyond syntactic similarity, e.g., the fact that the names average and mean are similar. Unfortunately, previous work has found that even the best of previous representation approaches primarily capture relatedness (whether two variables are linked at all), rather than similarity (whether they actually have the same meaning). We propose VarCLR, a new approach for learning semantic representations of variable names that effectively captures variable similarity in this stricter sense. We observe that this problem is an excellent fit for contrastive learning, which aims to minimize the distance between explicitly similar inputs, while maximizing the distance between dissimilar inputs. This requires labeled training data, and thus we construct a novel, weakly-supervised variable renaming dataset mined from GitHub edits. We show that VarCLR enables the effective application of sophisticated, general-purpose language models like BERT, to variable name representation and thus also to related downstream tasks like variable name similarity search or spelling correction. VarCLR produces models that significantly outperform the state-of-the-art on IdBench, an existing benchmark that explicitly captures variable similarity (as distinct from relatedness). Finally, we contribute a release of all data, code, and pre-trained models, aiming to provide a drop-in replacement for variable representations used in either existing or future program analyses that rely on variable names.

A longstanding open question in the field of dense disordered matter is how precisely structure and dynamics are related to each other. With the advent of machine learning, it has become possible to agnostically predict the dynamic propensity of a particle in a dense liquid based on its local structural environment. Thus far, however, these machine-learning studies have focused almost exclusively on simple liquids composed of passive particles. Here we consider a mixture of both passive and active (i.e.\ self-propelled) Brownian particles, with the aim to identify the active particles from minimal local structural information. We compare a state-of-the-art machine learning approach for passive systems with a new method we develop based on Voronoi tessellation. Both methods accurately identify the active particles based on their structural properties at high activity and low concentrations of active particles. Our Voronoi method is, however, substantially faster to train and deploy because it requires fewer, and easy to compute, input features. Notably, both become ineffective when the activity is low, suggesting a fundamentally different structural signature for dynamic propensity and non-equilibrium activity. Ultimately, these efforts might also find relevance in the context of biological active glasses such as confluent cell layers, where subtle changes in the microstructure can hint at pathological changes in cell dynamics.

Multi-band radiomap reconstruction (MB-RMR) is a key component in wireless communications for tasks such as spectrum management and network planning. However, traditional machine-learning-based MB-RMR methods, which rely heavily on simulated data or complete structured ground truth, face significant deployment challenges. These challenges stem from the differences between simulated and actual data, as well as the scarcity of real-world measurements. To address these challenges, our study presents RadioGAT, a novel framework based on Graph Attention Network (GAT) tailored for MB-RMR within a single area, eliminating the need for multi-region datasets. RadioGAT innovatively merges model-based spatial-spectral correlation encoding with data-driven radiomap generalization, thus minimizing the reliance on extensive data sources. The framework begins by transforming sparse multi-band data into a graph structure through an innovative encoding strategy that leverages radio propagation models to capture the spatial-spectral correlation inherent in the data. This graph-based representation not only simplifies data handling but also enables tailored label sampling during training, significantly enhancing the framework's adaptability for deployment. Subsequently, The GAT is employed to generalize the radiomap information across various frequency bands. Extensive experiments using raytracing datasets based on real-world environments have demonstrated RadioGAT's enhanced accuracy in supervised learning settings and its robustness in semi-supervised scenarios. These results underscore RadioGAT's effectiveness and practicality for MB-RMR in environments with limited data availability.

We present a systematic reassessment of 5,062 high-Galactic latitude gamma-ray sources from the Fermi-LAT 4FGL-DR4 catalog using Firmamento, a web-based platform for multi-frequency source discovery and analysis. Our goal is to provide an independent evaluation of LAT gamma-ray source associations through alternative spectral and spatial methods that combine recent and legacy survey data, supplemented by human supervision of spectral energy distributions (SEDs), source morphology, flux variability, and template-based comparisons. Firmamento confirms the 4FGL-DR4 and 4LAC-DR3 counterparts or unassociated sources in 4,493 cases (88.8%), demonstrating the robustness of both approaches. Beyond this general agreement, we identify 421 new blazar counterparts among previously unassociated sources, thereby reducing the fraction of unidentified extragalactic Fermi-LAT sources from 25% to 17%. In addition, in 64 cases we find alternative blazar associations, while in 49 instances we do not confirm the 4FGL-DR4 association. For all confirmed blazar counterparts we provide homogeneous estimates of synchrotron peak frequency and peak flux using machine-learning and template-based methods; these agree with 4LAC-DR3 values in most cases, though significant discrepancies appear for a few dozen sources, often due to improved X-ray coverage. The primary outcome of this work is the 1st Firmamento LAT AGN table (1FLAT), made publicly available through the Firmamento platform (https://firmamento.nyuad.nyu.edu), where all related multi-wavelength data and images are available. The project involved extensive manual validation and benefited from the active participation of graduate and undergraduate students, highlighting the platform's value for both research and education.

With the widespread use of the internet, it has become increasingly crucial to extract specific information from vast amounts of academic articles efficiently. Data mining techniques are generally employed to solve this issue. However, data mining for academic articles is challenging since it requires automatically extracting specific patterns in complex and unstructured layout documents. Current data mining methods for academic articles employ rule-based(RB) or machine learning(ML) approaches. However, using rule-based methods incurs a high coding cost for complex typesetting articles. On the other hand, simply using machine learning methods requires annotation work for complex content types within the paper, which can be costly. Furthermore, only using machine learning can lead to cases where patterns easily recognized by rule-based methods are mistakenly extracted. To overcome these issues, from the perspective of analyzing the standard layout and typesetting used in the specified publication, we emphasize implementing specific methods for specific characteristics in academic articles. We have developed a novel Text Block Refinement Framework (TBRF), a machine learning and rule-based scheme hybrid. We used the well-known ACL proceeding articles as experimental data for the validation experiment. The experiment shows that our approach achieved over 95% classification accuracy and 90% detection accuracy for tables and figures.

Shallow water environments create a challenging channel for communications. In this paper, we focus on the challenges posed by the frequency-selective signal distortion called the Doppler effect. We explore the design and performance of machine learning (ML) based demodulation methods --- (1) Deep Belief Network-feed forward Neural Network (DBN-NN) and (2) Deep Belief Network-Convolutional Neural Network (DBN-CNN) in the physical layer of Shallow Water Acoustic Communication (SWAC). The proposed method comprises of a ML based feature extraction method and classification technique. First, the feature extraction converts the received signals to feature images. Next, the classification model correlates the images to a corresponding binary representative. An analysis of the ML based proposed demodulation shows that despite the presence of instantaneous frequencies, the performance of the algorithm shows an invariance with a small 2dB error margin in terms of bit error rate (BER).

Students frequently make mistakes while solving mathematical problems, and traditional error correction methods are both time-consuming and labor-intensive. This paper introduces an innovative Virtual AI Teacher system designed to autonomously analyze and correct student Errors (VATE). Leveraging advanced large language models (LLMs), the system uses student drafts as a primary source for error analysis, which enhances understanding of the student's learning process. It incorporates sophisticated prompt engineering and maintains an error pool to reduce computational overhead. The AI-driven system also features a real-time dialogue component for efficient student interaction. Our approach demonstrates significant advantages over traditional and machine learning-based error correction methods, including reduced educational costs, high scalability, and superior generalizability. The system has been deployed on the Squirrel AI learning platform for elementary mathematics education, where it achieves 78.3\% accuracy in error analysis and shows a marked improvement in student learning efficiency. Satisfaction surveys indicate a strong positive reception, highlighting the system's potential to transform educational practices.

Traffic incident detection plays a key role in intelligent transportation systems, which has gained great attention in transport engineering. In the past, traditional machine learning (ML) based detection methods achieved good performance under a centralised computing paradigm, where all data are transmitted to a central server for building ML models therein. Nowadays, deep neural networks based federated learning (FL) has become a mainstream detection approach to enable the model training in a decentralised manner while warranting local data governance. Such neural networks-centred techniques, however, have overshadowed the utility of well-established ML-based detection methods. In this work, we aim to explore the potential of potent conventional ML-based detection models in modern traffic scenarios featured by distributed data. We leverage an elegant but less explored distributed optimisation framework named Network Lasso, with guaranteed global convergence for convex problem formulations, integrate the potent convex ML model with it, and compare it with centralised learning, local learning, and federated learning methods atop a well-known traffic incident detection dataset. Experimental results show that the proposed network lasso-based approach provides a promising alternative to the FL-based approach in data-decentralised traffic scenarios, with a strong convergence guarantee while rekindling the significance of conventional ML-based detection methods.

In this work, we study the task of classifying legal texts written in the Greek language. We introduce and make publicly available a novel dataset based on Greek legislation, consisting of more than 47 thousand official, categorized Greek legislation resources. We experiment with this dataset and evaluate a battery of advanced methods and classifiers, ranging from traditional machine learning and RNN-based methods to state-of-the-art Transformer-based methods. We show that recurrent architectures with domain-specific word embeddings offer improved overall performance while being competitive even to transformer-based models. Finally, we show that cutting-edge multilingual and monolingual transformer-based models brawl on the top of the classifiers' ranking, making us question the necessity of training monolingual transfer learning models as a rule of thumb. To the best of our knowledge, this is the first time the task of Greek legal text classification is considered in an open research project, while also Greek is a language with very limited NLP resources in general.

Machine learning (ML) methods are proliferating in scientific research. However, the adoption of these methods has been accompanied by failures of validity, reproducibility, and generalizability. These failures can hinder scientific progress, lead to false consensus around invalid claims, and undermine the credibility of ML-based science. ML methods are often applied and fail in similar ways across disciplines. Motivated by this observation, our goal is to provide clear reporting standards for ML-based science. Drawing from an extensive review of past literature, we present the REFORMS checklist (Reporting Standards For Machine Learning Based Science). It consists of 32 questions and a paired set of guidelines. REFORMS was developed based on a consensus of 19 researchers across computer science, data science, mathematics, social sciences, and biomedical sciences. REFORMS can serve as a resource for researchers when designing and implementing a study, for referees when reviewing papers, and for journals when enforcing standards for transparency and reproducibility.

Machine Learning-based quantum error mitigation (ML-QEM) has emerged as a promising approach for improving the performance of noisy quantum algorithms. However, existing ML-QEM methods often have restricted applicability to variational circuits and rely on inaccessible noiseless training data. In this work, we propose a practical ML-QEM protocol tailored to variational quantum algorithms, which generates training data by simulating (near-)Clifford circuits. This data is used for model selection and training, producing a mitigation model that can correct variational circuits with arbitrary parameters and transfer across different target Hamiltonians of similar structure. We benchmark the proposed method on the Variational Quantum Eigensolver (VQE) task for the Sherrington-Kirkpatrick Hamiltonian of up to n=12 qubits under various noise models, analyzing its effect on trainability and comparing its performance against standard Zero-Noise Extrapolation (ZNE). The results demonstrate consistent several-fold error suppression across all tested settings and superior performance over ZNE in the high-noise regime, providing evidence for the applicability of the proposed protocol to present-day NISQ processors.

Sepsis requires urgent diagnosis, but research is predominantly focused on Western datasets. In this study, we perform a comparative analysis of two ensemble learning methods, LightGBM and XGBoost, using the public eICU-CRD dataset and a private South Korean St. Mary's Hospital's dataset. Our analysis reveals the effectiveness of these methods in addressing healthcare data imbalance and enhancing sepsis detection. Specifically, LightGBM shows a slight edge in computational efficiency and scalability. The study paves the way for the broader application of machine learning in critical care, thereby expanding the reach of predictive analytics in healthcare globally.

Neural network-based optimization and control methods, often referred to as black-box approaches, are increasingly gaining attention in energy and manufacturing systems, particularly in situations where first-principles models are either unavailable or inaccurate. However, their non-convex nature significantly slows down the optimization and control processes, limiting their application in real-time decision-making processes. To address this challenge, we propose a novel Input Convex Long Short-Term Memory (IC-LSTM) network to enhance the computational efficiency of neural network-based optimization. Through two case studies employing real-time neural network-based optimization for optimizing energy and chemical systems, we demonstrate the superior performance of IC-LSTM-based optimization in terms of runtime. Specifically, in a real-time optimization problem of a real-world solar photovoltaic energy system at LHT Holdings in Singapore, IC-LSTM-based optimization achieved at least 4-fold speedup compared to conventional LSTM-based optimization. These results highlight the potential of IC-LSTM networks to significantly enhance the efficiency of neural network-based optimization and control in practical applications. Source code is available at https://github.com/killingbear999/ICLSTM.

Malicious Python packages make software supply chains vulnerable by exploiting trust in open-source repositories like Python Package Index (PyPI). Lack of real-time behavioral monitoring makes metadata inspection and static code analysis inadequate against advanced attack strategies such as typosquatting, covert remote access activation, and dynamic payload generation. To address these challenges, we introduce DySec, a machine learning (ML)-based dynamic analysis framework for PyPI that uses eBPF kernel and user-level probes to monitor behaviors during package installation. By capturing 36 real-time features-including system calls, network traffic, resource usage, directory access, and installation patterns-DySec detects threats like typosquatting, covert remote access activation, dynamic payload generation, and multiphase attack malware. We developed a comprehensive dataset of 14,271 Python packages, including 7,127 malicious sample traces, by executing them in a controlled isolated environment. Experimental results demonstrate that DySec achieves a 95.99\% detection accuracy with a latency of <0.5s, reducing false negatives by 78.65\% compared to static analysis and 82.24\% compared to metadata analysis. During the evaluation, DySec flagged 11 packages that PyPI classified as benign. A manual analysis, including installation behavior inspection, confirmed six of them as malicious. These findings were reported to PyPI maintainers, resulting in the removal of four packages. DySec bridges the gap between reactive traditional methods and proactive, scalable threat mitigation in open-source ecosystems by uniquely detecting malicious install-time behaviors.

Iterative methods are ubiquitous in large-scale scientific computing applications, and a number of approaches based on meta-learning have been recently proposed to accelerate them. However, a systematic study of these approaches and how they differ from meta-learning is lacking. In this paper, we propose a framework to analyze such learning-based acceleration approaches, where one can immediately identify a departure from classical meta-learning. We show that this departure may lead to arbitrary deterioration of model performance. Based on our analysis, we introduce a novel training method for learning-based acceleration of iterative methods. Furthermore, we theoretically prove that the proposed method improves upon the existing methods, and demonstrate its significant advantage and versatility through various numerical applications.

Every human has their own name, a fundamental aspect of their identity and cultural heritage. The name often conveys a wealth of information, including details about an individual's background, ethnicity, and, especially, their gender. By detecting gender through the analysis of names, researchers can unlock valuable insights into linguistic patterns and cultural norms, which can be applied to practical applications. Hence, this work presents a novel dataset for Japanese name gender detection comprising 64,139 full names in romaji, hiragana, and kanji forms, along with their biological genders. Moreover, we propose Gendec, a framework for gender detection from Japanese names that leverages diverse approaches, including traditional machine learning techniques or cutting-edge transfer learning models, to predict the gender associated with Japanese names accurately. Through a thorough investigation, the proposed framework is expected to be effective and serve potential applications in various domains.

Machine learning for time-series forecasting remains a key area of research. Despite successful application of many machine learning techniques, relating computational efficiency to forecast error remains an under-explored domain. This paper addresses this topic through a series of real-time experiments to quantify the relationship between computational cost and forecast error using meteorological nowcasting as an example use-case. We employ a variety of popular regression techniques (XGBoost, FC-MLP, Transformer, and LSTM) for multi-horizon, short-term forecasting of three variables (temperature, wind speed, and cloud cover) for multiple locations. During a 5-day live experiment, 4000 data sources were streamed for training and inferencing 144 models per hour. These models were parameterized to explore forecast error for two computational cost minimization methods: a novel auto-adaptive data reduction technique (Variance Horizon) and a performance-based concept drift-detection mechanism. Forecast error of all model variations were benchmarked in real-time against a state-of-the-art numerical weather prediction model. Performance was assessed using classical and novel evaluation metrics. Results indicate that using the Variance Horizon reduced computational usage by more than 50\%, while increasing between 0-15\% in error. Meanwhile, performance-based retraining reduced computational usage by up to 90\% while also improving forecast error by up to 10\%. Finally, the combination of both the Variance Horizon and performance-based retraining outperformed other model configurations by up to 99.7\% when considering error normalized to computational usage.

In this research, we study the change in the performance of machine learning (ML) classifiers when various linguistic preprocessing methods of a dataset were used, with the specific focus on linguistically-backed embeddings in Convolutional Neural Networks (CNN). Moreover, we study the concept of Feature Density and confirm its potential to comparatively predict the performance of ML classifiers, including CNN. The research was conducted on a Formspring dataset provided in a Kaggle competition on automatic cyberbullying detection. The dataset was re-annotated by objective experts (psychologists), as the importance of professional annotation in cyberbullying research has been indicated multiple times. The study confirmed the effectiveness of Neural Networks in cyberbullying detection and the correlation between classifier performance and Feature Density while also proposing a new approach of training various linguistically-backed embeddings for Convolutional Neural Networks.

Neuromorphic computing with spiking neural networks is promising for energy-efficient artificial intelligence (AI) applications. However, different from humans who continually learn different tasks in a lifetime, neural network models suffer from catastrophic forgetting. How could neuronal operations solve this problem is an important question for AI and neuroscience. Many previous studies draw inspiration from observed neuroscience phenomena and propose episodic replay or synaptic metaplasticity, but they are not guaranteed to explicitly preserve knowledge for neuron populations. Other works focus on machine learning methods with more mathematical grounding, e.g., orthogonal projection on high dimensional spaces, but there is no neural correspondence for neuromorphic computing. In this work, we develop a new method with neuronal operations based on lateral connections and Hebbian learning, which can protect knowledge by projecting activity traces of neurons into an orthogonal subspace so that synaptic weight update will not interfere with old tasks. We show that Hebbian and anti-Hebbian learning on recurrent lateral connections can effectively extract the principal subspace of neural activities and enable orthogonal projection. This provides new insights into how neural circuits and Hebbian learning can help continual learning, and also how the concept of orthogonal projection can be realized in neuronal systems. Our method is also flexible to utilize arbitrary training methods based on presynaptic activities/traces. Experiments show that our method consistently solves forgetting for spiking neural networks with nearly zero forgetting under various supervised training methods with different error propagation approaches, and outperforms previous approaches under various settings. Our method can pave a solid path for building continual neuromorphic computing systems.

This paper introduces a novel learning-based Stochastic Hybrid System (LSHS) approach for detecting and classifying various contingencies in modern power systems. Specifically, the proposed method is capable of identifying hidden contingencies that cannot be captured by existing sensing and monitoring systems, such as failures in protection systems or line outages in distribution networks. The LSHS approach detects contingencies by analyzing system outputs and behaviors. It then categorizes them based on their impact on the SHS model into physical, control network, and measurement contingencies. The stochastic hybrid system (SHS) model is further extended into an advanced closed-loop framework incorporating both system dynamics and observer-based state estimation error dynamics. Machine learning methods within the LSHS framework are employed for contingency classification and rapid detection. The practicality and effectiveness of the proposed methodology are validated through simulations on an enhanced IEEE-33 bus system. The results demonstrate that the LSHS framework significantly improves the accuracy and speed of contingency detection compared to state-of-the-art methods, offering a promising solution for enhancing power system contingency detection.

Machine learning models can make critical errors that are easily hidden within vast amounts of data. Such errors often run counter to rules based on human intuition. However, rules based on human knowledge are challenging to scale or to even formalize. We thereby seek to infer statistical rules from the data and quantify the extent to which a model has learned them. We propose a framework SQRL that integrates logic-based methods with statistical inference to derive these rules from a model's training data without supervision. We further show how to adapt models at test time to reduce rule violations and produce more coherent predictions. SQRL generates up to 300K rules over datasets from vision, tabular, and language settings. We uncover up to 158K violations of those rules by state-of-the-art models for classification, object detection, and data imputation. Test-time adaptation reduces these violations by up to 68.7% with relative performance improvement up to 32%. SQRL is available at https://github.com/DebugML/sqrl.

Iterative optimization is central to modern artificial intelligence (AI) and provides a crucial framework for understanding adaptive systems. This review provides a unified perspective on this subject, bridging classic theory with neural network training and biological learning. Although gradient-based methods, powered by the efficient but biologically implausible backpropagation (BP), dominate machine learning, their computational demands can hinder scalability in high-dimensional settings. In contrast, derivative-free or zeroth-order (ZO) optimization feature computationally lighter approaches that rely only on function evaluations and randomness. While generally less sample efficient, recent breakthroughs demonstrate that modern ZO methods can effectively approximate gradients and achieve performance competitive with BP in neural network models. This ZO paradigm is also particularly relevant for biology. Its core principles of random exploration (probing) and feedback-guided adaptation (reinforcing) parallel key mechanisms of biological learning, offering a mathematically principled perspective on how the brain learns. In this review, we begin by categorizing optimization approaches based on the order of derivative information they utilize, ranging from first-, second-, and higher-order gradient-based to ZO methods. We then explore how these methods are adapted to the unique challenges of neural network training and the resulting learning dynamics. Finally, we build upon these insights to view biological learning through an optimization lens, arguing that a ZO paradigm leverages the brain's intrinsic noise as a computational resource. This framework not only illuminates our understanding of natural intelligence but also holds vast implications for neuromorphic hardware, helping us design fast and energy-efficient AI systems that exploit intrinsic hardware noise.

Algorithms for min-max optimization and variational inequalities are often studied under monotonicity assumptions. Motivated by non-monotone machine learning applications, we follow the line of works [Diakonikolas et al., 2021, Lee and Kim, 2021, Pethick et al., 2022, B\"ohm, 2022] aiming at going beyond monotonicity by considering the weaker negative comonotonicity assumption. In particular, we provide tight complexity analyses for the Proximal Point, Extragradient, and Optimistic Gradient methods in this setup, closing some questions on their working guarantees beyond monotonicity.

This paper focuses on solving a fault detection problem using multivariate time series of vibration signals collected from planetary gearboxes in a test rig. Various traditional machine learning and deep learning methods have been proposed for multivariate time-series classification, including distance-based, functional data-oriented, feature-driven, and convolution kernel-based methods. Recent studies have shown using convolution kernel-based methods like ROCKET, and 1D convolutional neural networks with ResNet and FCN, have robust performance for multivariate time-series data classification. We propose an ensemble of three convolution kernel-based methods and show its efficacy on this fault detection problem by outperforming other approaches and achieving an accuracy of more than 98.8\%.

As data becomes the fuel driving technological and economic growth, a fundamental challenge is how to quantify the value of data in algorithmic predictions and decisions. For example, in healthcare and consumer markets, it has been suggested that individuals should be compensated for the data that they generate, but it is not clear what is an equitable valuation for individual data. In this work, we develop a principled framework to address data valuation in the context of supervised machine learning. Given a learning algorithm trained on n data points to produce a predictor, we propose data Shapley as a metric to quantify the value of each training datum to the predictor performance. Data Shapley value uniquely satisfies several natural properties of equitable data valuation. We develop Monte Carlo and gradient-based methods to efficiently estimate data Shapley values in practical settings where complex learning algorithms, including neural networks, are trained on large datasets. In addition to being equitable, extensive experiments across biomedical, image and synthetic data demonstrate that data Shapley has several other benefits: 1) it is more powerful than the popular leave-one-out or leverage score in providing insight on what data is more valuable for a given learning task; 2) low Shapley value data effectively capture outliers and corruptions; 3) high Shapley value data inform what type of new data to acquire to improve the predictor.

The focus of this study is to evaluate the effectiveness of Machine Learning (ML) methods for two-sample testing with right-censored observations. To achieve this, we develop several ML-based methods with varying architectures and implement them as two-sample tests. Each method is an ensemble (stacking) that combines predictions from classical two-sample tests. This paper presents the results of training the proposed ML methods, examines their statistical power compared to classical two-sample tests, analyzes the distribution of test statistics for the proposed methods when the null hypothesis is true, and evaluates the significance of the features incorporated into the proposed methods. All results from numerical experiments were obtained from a synthetic dataset generated using the Smirnov transform (Inverse Transform Sampling) and replicated multiple times through Monte Carlo simulation. To test the two-sample problem with right-censored observations, one can use the proposed two-sample methods. All necessary materials (source code, example scripts, dataset, and samples) are available on GitHub and Hugging Face.

Urgent care clinics and emergency departments around the world periodically suffer from extended wait times beyond patient expectations due to inadequate staffing levels. These delays have been linked with adverse clinical outcomes. Previous research into forecasting demand this domain has mostly used a collection of statistical techniques, with machine learning approaches only now beginning to emerge in recent literature. The forecasting problem for this domain is difficult and has also been complicated by the COVID-19 pandemic which has introduced an additional complexity to this estimation due to typical demand patterns being disrupted. This study explores the ability of machine learning methods to generate accurate patient presentations at two large urgent care clinics located in Auckland, New Zealand. A number of machine learning algorithms were explored in order to determine the most effective technique for this problem domain, with the task of making forecasts of daily patient demand three months in advance. The study also performed an in-depth analysis into the model behaviour in respect to the exploration of which features are most effective at predicting demand and which features are capable of adaptation to the volatility caused by the COVID-19 pandemic lockdowns. The results showed that ensemble-based methods delivered the most accurate and consistent solutions on average, generating improvements in the range of 23%-27% over the existing in-house methods for estimating the daily demand.

The widespread use of social media highlights the need to understand its impact, particularly the role of online social support. This study uses a dataset focused on online social support, which includes binary and multiclass classifications of social support content on social media. The classification of social support is divided into three tasks. The first task focuses on distinguishing between supportive and non-supportive. The second task aims to identify whether the support is directed toward an individual or a group. The third task categorizes the specific type of social support, grouping it into categories such as Nation, LGBTQ, Black people, Women, Religion, and Other (if it does not fit into the previously mentioned categories). To address data imbalances in these tasks, we employed K-means clustering for balancing the dataset and compared the results with the original unbalanced data. Using advanced machine learning techniques, including transformers and zero-shot learning approaches with GPT3, GPT4, and GPT4-o, we predict social support levels in various contexts. The effectiveness of the dataset is evaluated using baseline models across different learning approaches, with transformer-based methods demonstrating superior performance. Additionally, we achieved a 0.4\% increase in the macro F1 score for the second task and a 0.7\% increase for the third task, compared to previous work utilizing traditional machine learning with psycholinguistic and unigram-based TF-IDF values.

This book introduces the mathematical foundations and techniques that lead to the development and analysis of many of the algorithms that are used in machine learning. It starts with an introductory chapter that describes notation used throughout the book and serve at a reminder of basic concepts in calculus, linear algebra and probability and also introduces some measure theoretic terminology, which can be used as a reading guide for the sections that use these tools. The introductory chapters also provide background material on matrix analysis and optimization. The latter chapter provides theoretical support to many algorithms that are used in the book, including stochastic gradient descent, proximal methods, etc. After discussing basic concepts for statistical prediction, the book includes an introduction to reproducing kernel theory and Hilbert space techniques, which are used in many places, before addressing the description of various algorithms for supervised statistical learning, including linear methods, support vector machines, decision trees, boosting, or neural networks. The subject then switches to generative methods, starting with a chapter that presents sampling methods and an introduction to the theory of Markov chains. The following chapter describe the theory of graphical models, an introduction to variational methods for models with latent variables, and to deep-learning based generative models. The next chapters focus on unsupervised learning methods, for clustering, factor analysis and manifold learning. The final chapter of the book is theory-oriented and discusses concentration inequalities and generalization bounds.

FourCastNet 3 advances global weather modeling by implementing a scalable, geometric machine learning (ML) approach to probabilistic ensemble forecasting. The approach is designed to respect spherical geometry and to accurately model the spatially correlated probabilistic nature of the problem, resulting in stable spectra and realistic dynamics across multiple scales. FourCastNet 3 delivers forecasting accuracy that surpasses leading conventional ensemble models and rivals the best diffusion-based methods, while producing forecasts 8 to 60 times faster than these approaches. In contrast to other ML approaches, FourCastNet 3 demonstrates excellent probabilistic calibration and retains realistic spectra, even at extended lead times of up to 60 days. All of these advances are realized using a purely convolutional neural network architecture tailored for spherical geometry. Scalable and efficient large-scale training on 1024 GPUs and more is enabled by a novel training paradigm for combined model- and data-parallelism, inspired by domain decomposition methods in classical numerical models. Additionally, FourCastNet 3 enables rapid inference on a single GPU, producing a 60-day global forecast at 0.25{\deg}, 6-hourly resolution in under 4 minutes. Its computational efficiency, medium-range probabilistic skill, spectral fidelity, and rollout stability at subseasonal timescales make it a strong candidate for improving meteorological forecasting and early warning systems through large ensemble predictions.

Complex chemical structures, like drugs, are usually defined by SMILES strings as a sequence of molecules and bonds. These SMILES strings are used in different complex machine learning-based drug-related research and representation works. Escaping from complex representation, in this work, we pose a single question: What if we treat drug SMILES as conventional sentences and engage in text classification for drug classification? Our experiments affirm the possibility with very competitive scores. The study explores the notion of viewing each atom and bond as sentence components, employing basic NLP methods to categorize drug types, proving that complex problems can also be solved with simpler perspectives. The data and code are available here: https://github.com/azminewasi/Drug-Classification-NLP.

Biomedical research is growing at such an exponential pace that scientists, researchers, and practitioners are no more able to cope with the amount of published literature in the domain. The knowledge presented in the literature needs to be systematized in such a way that claims and hypotheses can be easily found, accessed, and validated. Knowledge graphs can provide such a framework for semantic knowledge representation from literature. However, in order to build a knowledge graph, it is necessary to extract knowledge as relationships between biomedical entities and normalize both entities and relationship types. In this paper, we present and compare few rule-based and machine learning-based (Naive Bayes, Random Forests as examples of traditional machine learning methods and DistilBERT, PubMedBERT, T5 and SciFive-based models as examples of modern deep learning transformers) methods for scalable relationship extraction from biomedical literature, and for the integration into the knowledge graphs. We examine how resilient are these various methods to unbalanced and fairly small datasets. Our experiments show that transformer-based models handle well both small (due to pre-training on a large dataset) and unbalanced datasets. The best performing model was the PubMedBERT-based model fine-tuned on balanced data, with a reported F1-score of 0.92. DistilBERT-based model followed with F1-score of 0.89, performing faster and with lower resource requirements. BERT-based models performed better then T5-based generative models.

Music mixing traditionally involves recording instruments in the form of clean, individual tracks and blending them into a final mixture using audio effects and expert knowledge (e.g., a mixing engineer). The automation of music production tasks has become an emerging field in recent years, where rule-based methods and machine learning approaches have been explored. Nevertheless, the lack of dry or clean instrument recordings limits the performance of such models, which is still far from professional human-made mixes. We explore whether we can use out-of-domain data such as wet or processed multitrack music recordings and repurpose it to train supervised deep learning models that can bridge the current gap in automatic mixing quality. To achieve this we propose a novel data preprocessing method that allows the models to perform automatic music mixing. We also redesigned a listening test method for evaluating music mixing systems. We validate our results through such subjective tests using highly experienced mixing engineers as participants.

Developers often write low-quality code comments due to the lack of programming experience, which can reduce the efficiency of developers program comprehension. Therefore, developers hope that code comment generation tools can be developed to illustrate the functionality and purpose of the code. Recently, researchers mainly model this problem as the neural machine translation problem and tend to use deep learning-based methods. In this study, we propose a novel method ComFormer based on Transformer and fusion method-based hybrid code presentation. Moreover, to alleviate OOV (out-of-vocabulary) problem and speed up model training, we further utilize the Byte-BPE algorithm to split identifiers and Sim_SBT method to perform AST Traversal. We compare ComFormer with seven state-of-the-art baselines from code comment generation and neural machine translation domains. Comparison results show the competitiveness of ComFormer in terms of three performance measures. Moreover, we perform a human study to verify that ComFormer can generate high-quality comments.

Credit card fraud incurs a considerable cost for both cardholders and issuing banks. Contemporary methods apply machine learning-based classifiers to detect fraudulent behavior from labeled transaction records. But labeled data are usually a small proportion of billions of real transactions due to expensive labeling costs, which implies that they do not well exploit many natural features from unlabeled data. Therefore, we propose a semi-supervised graph neural network for fraud detection. Specifically, we leverage transaction records to construct a temporal transaction graph, which is composed of temporal transactions (nodes) and interactions (edges) among them. Then we pass messages among the nodes through a Gated Temporal Attention Network (GTAN) to learn the transaction representation. We further model the fraud patterns through risk propagation among transactions. The extensive experiments are conducted on a real-world transaction dataset and two publicly available fraud detection datasets. The result shows that our proposed method, namely GTAN, outperforms other state-of-the-art baselines on three fraud detection datasets. Semi-supervised experiments demonstrate the excellent fraud detection performance of our model with only a tiny proportion of labeled data.

With the proliferation of the Internet of Things (IoT) and the rising interconnectedness of devices, network security faces significant challenges, especially from anomalous activities. While traditional machine learning-based intrusion detection systems (ML-IDS) effectively employ supervised learning methods, they possess limitations such as the requirement for labeled data and challenges with high dimensionality. Recent unsupervised ML-IDS approaches such as AutoEncoders and Generative Adversarial Networks (GAN) offer alternative solutions but pose challenges in deployment onto resource-constrained IoT devices and in interpretability. To address these concerns, this paper proposes a novel federated unsupervised anomaly detection framework, FedPCA, that leverages Principal Component Analysis (PCA) and the Alternating Directions Method Multipliers (ADMM) to learn common representations of distributed non-i.i.d. datasets. Building on the FedPCA framework, we propose two algorithms, FEDPE in Euclidean space and FEDPG on Grassmann manifolds. Our approach enables real-time threat detection and mitigation at the device level, enhancing network resilience while ensuring privacy. Moreover, the proposed algorithms are accompanied by theoretical convergence rates even under a subsampling scheme, a novel result. Experimental results on the UNSW-NB15 and TON-IoT datasets show that our proposed methods offer performance in anomaly detection comparable to nonlinear baselines, while providing significant improvements in communication and memory efficiency, underscoring their potential for securing IoT networks.

The fairness of machine learning-based decisions has become an increasingly important focus in the design of supervised machine learning methods. Most fairness approaches optimize a specified trade-off between performance measure(s) (e.g., accuracy, log loss, or AUC) and fairness metric(s) (e.g., demographic parity, equalized odds). This begs the question: are the right performance-fairness trade-offs being specified? We instead re-cast fair machine learning as an imitation learning task by introducing superhuman fairness, which seeks to simultaneously outperform human decisions on multiple predictive performance and fairness measures. We demonstrate the benefits of this approach given suboptimal decisions.

The binding problem in human cognition, concerning how the brain represents and connects objects within a fixed network of neural connections, remains a subject of intense debate. Most machine learning efforts addressing this issue in an unsupervised setting have focused on slot-based methods, which may be limiting due to their discrete nature and difficulty to express uncertainty. Recently, the Complex AutoEncoder was proposed as an alternative that learns continuous and distributed object-centric representations. However, it is only applicable to simple toy data. In this paper, we present Rotating Features, a generalization of complex-valued features to higher dimensions, and a new evaluation procedure for extracting objects from distributed representations. Additionally, we show the applicability of our approach to pre-trained features. Together, these advancements enable us to scale distributed object-centric representations from simple toy to real-world data. We believe this work advances a new paradigm for addressing the binding problem in machine learning and has the potential to inspire further innovation in the field.

Machine learning weather prediction (MLWP) models have achieved impressive forecasting performance at a small fraction of the computational costs required for traditional physics-based methods. However, they are primarily (1) data-driven and (2) evaluated using pixel-wide error metrics (e.g., RMSE), so there are no guarantees that their forecasts are consistent with known physical laws. We introduce PhysMetrics.Weather, an evaluation framework that assesses the physical realism of MLWP models across three types of metrics: conservation, spectral, and dynamical. By quantifying physical realism, this tool guides the development of physics-informed architectures and helps evaluate whether MLWP models are reliable for operational use. Our framework is available on Github at https://github.com/Emmakast/PhysMetrics.Weather.

We present Mantis Shrimp, a multi-survey deep learning model for photometric redshift estimation that fuses ultra-violet (GALEX), optical (PanSTARRS), and infrared (UnWISE) imagery. Machine learning is now an established approach for photometric redshift estimation, with generally acknowledged higher performance in areas with a high density of spectroscopically identified galaxies over template-based methods. Multiple works have shown that image-based convolutional neural networks can outperform tabular-based color/magnitude models. In comparison to tabular models, image models have additional design complexities: it is largely unknown how to fuse inputs from different instruments which have different resolutions or noise properties. The Mantis Shrimp model estimates the conditional density estimate of redshift using cutout images. The density estimates are well calibrated and the point estimates perform well in the distribution of available spectroscopically confirmed galaxies with (bias = 1e-2), scatter (NMAD = 2.44e-2) and catastrophic outlier rate (eta=17.53%). We find that early fusion approaches (e.g., resampling and stacking images from different instruments) match the performance of late fusion approaches (e.g., concatenating latent space representations), so that the design choice ultimately is left to the user. Finally, we study how the models learn to use information across bands, finding evidence that our models successfully incorporates information from all surveys. The applicability of our model to the analysis of large populations of galaxies is limited by the speed of downloading cutouts from external servers; however, our model could be useful in smaller studies such as generating priors over redshift for stellar population synthesis.

Efficient sampling of the Boltzmann distribution in frustrated spin glasses is central to statistical mechanics and combinatorial optimization. Despite advances in machine-learning-based approaches, two issues persist: limited understanding of why variational models fail to benefit from increased scale, unlike the monotonic scaling law of large language models; and high computational cost on large systems that negates advantages over classical sampling methods. Here, we develop a physics-inspired transformer with interpretable sparse attention and spin-tailored positional embeddings to address these challenges. By further leveraging FlashAttention for parallel ancestral sampling, it achieves up to two orders of magnitude speedup over vanilla variational autoregressive networks, enabling neural-network simulations of spin-glass systems to unprecedented sizes on a single GPU. It can resolve full probability distributions, free energies, and overlap statistics across temperatures, for Sherrington-Kirkpatrick and 2D or 3D Edwards-Anderson models, where existing machine-learning methods encounter limitations at certain temperatures. This framework thus establishes a scalable paradigm for frustrated spin-glass systems.

We describe the accurate prediction of ligand-protein interaction (LPI) affinities, also known as drug-target interactions (DTI), with instruction fine-tuned pretrained generative small language models (SLMs). We achieved accurate predictions for a range of affinity values associated with ligand-protein interactions on out-of-sample data in a zero-shot setting. Only the SMILES string of the ligand and the amino acid sequence of the protein were used as the model inputs. Our results demonstrate a clear improvement over machine learning (ML) and free-energy perturbation (FEP+) based methods in accurately predicting a range of ligand-protein interaction affinities, which can be leveraged to further accelerate drug discovery campaigns against challenging therapeutic targets.

This paper presents the Annif system in SemEval-2025 Task 5 (LLMs4Subjects), which focussed on subject indexing using large language models (LLMs). The task required creating subject predictions for bibliographic records from the bilingual TIBKAT database using the GND subject vocabulary. Our approach combines traditional natural language processing and machine learning techniques implemented in the Annif toolkit with innovative LLM-based methods for translation and synthetic data generation, and merging predictions from monolingual models. The system ranked first in the all-subjects category and second in the tib-core-subjects category in the quantitative evaluation, and fourth in qualitative evaluations. These findings demonstrate the potential of combining traditional XMTC algorithms with modern LLM techniques to improve the accuracy and efficiency of subject indexing in multilingual contexts.

Identifying vulnerability-fixing commits corresponding to disclosed CVEs is essential for secure software maintenance but remains challenging at scale, as large repositories contain millions of commits of which only a small fraction address security issues. Existing automated approaches, including traditional machine learning techniques and recent large language model (LLM)-based methods, often suffer from poor precision-recall trade-offs. Frequently evaluated on randomly sampled commits, we uncover that they are substantially underestimating real-world difficulty, where candidate commits are already security-relevant and highly similar. We propose Favia, a forensic, agent-based framework for vulnerability-fix identification that combines scalable candidate ranking with deep and iterative semantic reasoning. Favia first employs an efficient ranking stage to narrow the search space of commits. Each commit is then rigorously evaluated using a ReAct-based LLM agent. By providing the agent with a pre-commit repository as environment, along with specialized tools, the agent tries to localize vulnerable components, navigates the codebase, and establishes causal alignment between code changes and vulnerability root causes. This evidence-driven process enables robust identification of indirect, multi-file, and non-trivial fixes that elude single-pass or similarity-based methods. We evaluate Favia on CVEVC, a large-scale dataset we made that comprises over 8 million commits from 3,708 real-world repositories, and show that it consistently outperforms state-of-the-art traditional and LLM-based baselines under realistic candidate selection, achieving the strongest precision-recall trade-offs and highest F1-scores.

With the rapid proliferation and increased sophistication of malicious software (malware), detection methods no longer rely only on manually generated signatures but have also incorporated more general approaches like machine learning detection. Although powerful for conviction of malicious artifacts, these methods do not produce any further information about the type of threat that has been detected neither allows for identifying relationships between malware samples. In this work, we address the information gap between machine learning and signature-based detection methods by learning a representation space for malware samples in which files with similar malicious behaviors appear close to each other. We do so by introducing a deep learning based tagging model trained to generate human-interpretable semantic descriptions of malicious software, which, at the same time provides potentially more useful and flexible information than malware family names. We show that the malware descriptions generated with the proposed approach correctly identify more than 95% of eleven possible tag descriptions for a given sample, at a deployable false positive rate of 1% per tag. Furthermore, we use the learned representation space to introduce a similarity index between malware files, and empirically demonstrate using dynamic traces from files' execution, that is not only more effective at identifying samples from the same families, but also 32 times smaller than those based on raw feature vectors.

Motivation The genotype assignment problem consists of predicting, from the genotype of an individual, which of a known set of populations it originated from. The problem arises in a variety of contexts, including wildlife forensics, invasive species detection and biodiversity monitoring. Existing approaches perform well under ideal conditions but are sensitive to a variety of common violations of the assumptions they rely on. Results In this article, we introduce Mycorrhiza, a machine learning approach for the genotype assignment problem. Our algorithm makes use of phylogenetic networks to engineer features that encode the evolutionary relationships among samples. Those features are then used as input to a Random Forests classifier. The classification accuracy was assessed on multiple published empirical SNP, microsatellite or consensus sequence datasets with wide ranges of size, geographical distribution and population structure and on simulated datasets. It compared favorably against widely used assessment tests or mixture analysis methods such as STRUCTURE and Admixture, and against another machine-learning based approach using principal component analysis for dimensionality reduction. Mycorrhiza yields particularly significant gains on datasets with a large average fixation index (FST) or deviation from the Hardy-Weinberg equilibrium. Moreover, the phylogenetic network approach estimates mixture proportions with good accuracy.

With the rise of generative text-to-speech models, distinguishing between real and synthetic speech has become challenging, especially for Arabic that have received limited research attention. Most spoof detection efforts have focused on English, leaving a significant gap for Arabic and its many dialects. In this work, we introduce the first multi-dialect Arabic spoofed speech dataset. To evaluate the difficulty of the synthesized audio from each model and determine which produces the most challenging samples, we aimed to guide the construction of our final dataset either by merging audios from multiple models or by selecting the best-performing model, we conducted an evaluation pipeline that included training classifiers using two approaches: modern embedding-based methods combined with classifier heads; classical machine learning algorithms applied to MFCC features; and the RawNet2 architecture. The pipeline further incorporated the calculation of Mean Opinion Score based on human ratings, as well as processing both original and synthesized datasets through an Automatic Speech Recognition model to measure the Word Error Rate. Our results demonstrate that FishSpeech outperforms other TTS models in Arabic voice cloning on the Casablanca corpus, producing more realistic and challenging synthetic speech samples. However, relying on a single TTS for dataset creation may limit generalizability.

Mitigating anthropogenic methane sources is one the most cost-effective levers to slow down global warming. While satellite-based imaging spectrometers, such as EMIT, PRISMA, and EnMAP, can detect these point sources, current methane retrieval methods based on matched filters still produce a high number of false detections requiring laborious manual verification. This paper describes the operational deployment of a machine learning system for detecting methane emissions within the Methane Alert and Response System (MARS) of the United Nations Environment Programme's International Methane Emissions Observatory. We created the largest and most diverse global dataset of annotated methane plumes from three imaging spectrometer missions and quantitatively compared different deep learning model configurations. Focusing on the requirements for operational deployment, we extended prior evaluation methodologies from small tiled datasets to full granule evaluation. This revealed that deep learning models still produce a large number of false detections, a problem we address with model ensembling, which reduced false detections by over 74%. Deployed in the MARS pipeline, our system processes scenes and proposes plumes to analysts, accelerating the detection and analysis process. During seven months of operational deployment, it facilitated the verification of 1,351 distinct methane leaks, resulting in 479 stakeholder notifications. We further demonstrate the model's utility in verifying mitigation success through case studies in Libya, Argentina, Oman, and Azerbaijan. Our work represents a critical step towards a global AI-assisted methane leak detection system, which is required to process the dramatically higher data volumes expected from new and current imaging spectrometers.

In this study, we propose a volume-to-point framework for quantitative precipitation estimation (QPE) based on the Quantitative Precipitation Estimation and Segregation Using Multiple Sensor (QPESUMS) Mosaic Radar data set. With a data volume consisting of the time series of gridded radar reflectivities over the Taiwan area, we used machine learning algorithms to establish a statistical model for QPE in weather stations. The model extracts spatial and temporal features from the input data volume and then associates these features with the location-specific precipitations. In contrast to QPE methods based on the Z-R relation, we leverage the machine learning algorithms to automatically detect the evolution and movement of weather systems and associate these patterns to a location with specific topographic attributes. Specifically, we evaluated this framework with the hourly precipitation data of 45 weather stations in Taipei during 2013-2016. In comparison to the operational QPE scheme used by the Central Weather Bureau, the volume-to-point framework performed comparably well in general cases and excelled in detecting heavy-rainfall events. By using the current results as the reference benchmark, the proposed method can integrate the heterogeneous data sources and potentially improve the forecast in extreme precipitation scenarios.

In online algorithm selection (OAS), instances of an algorithmic problem class are presented to an agent one after another, and the agent has to quickly select a presumably best algorithm from a fixed set of candidate algorithms. For decision problems such as satisfiability (SAT), quality typically refers to the algorithm's runtime. As the latter is known to exhibit a heavy-tail distribution, an algorithm is normally stopped when exceeding a predefined upper time limit. As a consequence, machine learning methods used to optimize an algorithm selection strategy in a data-driven manner need to deal with right-censored samples, a problem that has received little attention in the literature so far. In this work, we revisit multi-armed bandit algorithms for OAS and discuss their capability of dealing with the problem. Moreover, we adapt them towards runtime-oriented losses, allowing for partially censored data while keeping a space- and time-complexity independent of the time horizon. In an extensive experimental evaluation on an adapted version of the ASlib benchmark, we demonstrate that theoretically well-founded methods based on Thompson sampling perform specifically strong and improve in comparison to existing methods.

Modeling weather and climate is an essential endeavor to understand the near- and long-term impacts of climate change, as well as inform technology and policymaking for adaptation and mitigation efforts. In recent years, there has been a surging interest in applying data-driven methods based on machine learning for solving core problems such as weather forecasting and climate downscaling. Despite promising results, much of this progress has been impaired due to the lack of large-scale, open-source efforts for reproducibility, resulting in the use of inconsistent or underspecified datasets, training setups, and evaluations by both domain scientists and artificial intelligence researchers. We introduce ClimateLearn, an open-source PyTorch library that vastly simplifies the training and evaluation of machine learning models for data-driven climate science. ClimateLearn consists of holistic pipelines for dataset processing (e.g., ERA5, CMIP6, PRISM), implementation of state-of-the-art deep learning models (e.g., Transformers, ResNets), and quantitative and qualitative evaluation for standard weather and climate modeling tasks. We supplement these functionalities with extensive documentation, contribution guides, and quickstart tutorials to expand access and promote community growth. We have also performed comprehensive forecasting and downscaling experiments to showcase the capabilities and key features of our library. To our knowledge, ClimateLearn is the first large-scale, open-source effort for bridging research in weather and climate modeling with modern machine learning systems. Our library is available publicly at https://github.com/aditya-grover/climate-learn.

Adversarial examples derived from deliberately crafted perturbations on visual inputs can easily harm decision process of deep neural networks. To prevent potential threats, various adversarial training-based defense methods have grown rapidly and become a de facto standard approach for robustness. Despite recent competitive achievements, we observe that adversarial vulnerability varies across targets and certain vulnerabilities remain prevalent. Intriguingly, such peculiar phenomenon cannot be relieved even with deeper architectures and advanced defense methods. To address this issue, in this paper, we introduce a causal approach called Adversarial Double Machine Learning (ADML), which allows us to quantify the degree of adversarial vulnerability for network predictions and capture the effect of treatments on outcome of interests. ADML can directly estimate causal parameter of adversarial perturbations per se and mitigate negative effects that can potentially damage robustness, bridging a causal perspective into the adversarial vulnerability. Through extensive experiments on various CNN and Transformer architectures, we corroborate that ADML improves adversarial robustness with large margins and relieve the empirical observation.

Conformational ensembles of protein structures are immensely important both for understanding protein function and drug discovery in novel modalities such as cryptic pockets. Current techniques for sampling ensembles such as molecular dynamics (MD) are computationally inefficient, while many recent machine learning methods do not transfer to systems outside their training data. We propose JAMUN which performs MD in a smoothed, noised space of all-atom 3D conformations of molecules by utilizing the framework of walk-jump sampling. JAMUN enables ensemble generation for small peptides at rates of an order of magnitude faster than traditional molecular dynamics. The physical priors in JAMUN enables transferability to systems outside of its training data, even to peptides that are longer than those originally trained on. Our model, code and weights are available at https://github.com/prescient-design/jamun.

Automated Machine Learning (AutoML) approaches encompass traditional methods that optimize fixed pipelines for model selection and ensembling, as well as newer LLM-based frameworks that autonomously build pipelines. While LLM-based agents have shown promise in automating machine learning tasks, they often generate low-diversity and suboptimal code, even after multiple iterations. To overcome these limitations, we introduce Tree-Search Enhanced LLM Agents (SELA), an innovative agent-based system that leverages Monte Carlo Tree Search (MCTS) to optimize the AutoML process. By representing pipeline configurations as trees, our framework enables agents to conduct experiments intelligently and iteratively refine their strategies, facilitating a more effective exploration of the machine learning solution space. This novel approach allows SELA to discover optimal pathways based on experimental feedback, improving the overall quality of the solutions. In an extensive evaluation across 20 machine learning datasets, we compare the performance of traditional and agent-based AutoML methods, demonstrating that SELA achieves a win rate of 65% to 80% against each baseline across all datasets. These results underscore the significant potential of agent-based strategies in AutoML, offering a fresh perspective on tackling complex machine learning challenges.

Accurate forecasts for day-ahead photovoltaic (PV) power generation are crucial to support a high PV penetration rate in the local electricity grid and to assure stability in the grid. We use state-of-the-art tree-based machine learning methods to produce such forecasts and, unlike previous studies, we hereby account for (i) the effects various meteorological as well as astronomical features have on PV power production, and this (ii) at coarse as well as granular spatial locations. To this end, we use data from Belgium and forecast day-ahead PV power production at an hourly resolution. The insights from our study can assist utilities, decision-makers, and other stakeholders in optimizing grid operations, economic dispatch, and in facilitating the integration of distributed PV power into the electricity grid.

Concept-based explanation methods, such as concept bottleneck models (CBMs), aim to improve the interpretability of machine learning models by linking their decisions to human-understandable concepts, under the critical assumption that such concepts can be accurately attributed to the network's feature space. However, this foundational assumption has not been rigorously validated, mainly because the field lacks standardised metrics and benchmarks to assess the existence and spatial alignment of such concepts. To address this, we propose three metrics: the concept global importance metric, the concept existence metric, and the concept location metric, including a technique for visualising concept activations, i.e., concept activation mapping. We benchmark post-hoc CBMs to illustrate their capabilities and challenges. Through qualitative and quantitative experiments, we demonstrate that, in many cases, even the most important concepts determined by post-hoc CBMs are not present in input images; moreover, when they are present, their saliency maps fail to align with the expected regions by either activating across an entire object or misidentifying relevant concept-specific regions. We analyse the root causes of these limitations, such as the natural correlation of concepts. Our findings underscore the need for more careful application of concept-based explanation techniques especially in settings where spatial interpretability is critical.

Deep learning has been wildly successful in practice and most state-of-the-art machine learning methods are based on neural networks. Lacking, however, is a rigorous mathematical theory that adequately explains the amazing performance of deep neural networks. In this article, we present a relatively new mathematical framework that provides the beginning of a deeper understanding of deep learning. This framework precisely characterizes the functional properties of neural networks that are trained to fit to data. The key mathematical tools which support this framework include transform-domain sparse regularization, the Radon transform of computed tomography, and approximation theory, which are all techniques deeply rooted in signal processing. This framework explains the effect of weight decay regularization in neural network training, the use of skip connections and low-rank weight matrices in network architectures, the role of sparsity in neural networks, and explains why neural networks can perform well in high-dimensional problems.

Accurate Subseasonal-to-Seasonal (S2S) ocean simulation is critically important for marine research, yet remains challenging due to its substantial thermal inertia and extended time delay. Machine learning (ML)-based models have demonstrated significant advancements in simulation accuracy and computational efficiency compared to traditional numerical methods. Nevertheless, a significant limitation of current ML models for S2S ocean simulation is their inadequate incorporation of physical consistency and the slow-changing properties of the ocean system. In this work, we propose a neural ocean model (NeuralOM) for S2S ocean simulation with a multi-scale interactive graph neural network to emulate diverse physical phenomena associated with ocean systems effectively. Specifically, we propose a multi-stage framework tailored to model the ocean's slowly changing nature. Additionally, we introduce a multi-scale interactive messaging module to capture complex dynamical behaviors, such as gradient changes and multiplicative coupling relationships inherent in ocean dynamics. Extensive experimental evaluations confirm that our proposed NeuralOM outperforms state-of-the-art models in S2S and extreme event simulation. The codes are available at https://github.com/YuanGao-YG/NeuralOM.

Modern techniques for physical simulations rely on numerical schemes and mesh-refinement methods to address trade-offs between precision and complexity, but these handcrafted solutions are tedious and require high computational power. Data-driven methods based on large-scale machine learning promise high adaptivity by integrating long-range dependencies more directly and efficiently. In this work, we focus on fluid dynamics and address the shortcomings of a large part of the literature, which are based on fixed support for computations and predictions in the form of regular or irregular grids. We propose a novel setup to perform predictions in a continuous spatial and temporal domain while being trained on sparse observations. We formulate the task as a double observation problem and propose a solution with two interlinked dynamical systems defined on, respectively, the sparse positions and the continuous domain, which allows to forecast and interpolate a solution from the initial condition. Our practical implementation involves recurrent GNNs and a spatio-temporal attention observer capable of interpolating the solution at arbitrary locations. Our model not only generalizes to new initial conditions (as standard auto-regressive models do) but also performs evaluation at arbitrary space and time locations. We evaluate on three standard datasets in fluid dynamics and compare to strong baselines, which are outperformed both in classical settings and in the extended new task requiring continuous predictions.

Human similarity judgments are a powerful supervision signal for machine learning applications based on techniques such as contrastive learning, information retrieval, and model alignment, but classical methods for collecting human similarity judgments are too expensive to be used at scale. Recent methods propose using pre-trained deep neural networks (DNNs) to approximate human similarity, but pre-trained DNNs may not be available for certain domains (e.g., medical images, low-resource languages) and their performance in approximating human similarity has not been extensively tested. We conducted an evaluation of 611 pre-trained models across three domains -- images, audio, video -- and found that there is a large gap in performance between human similarity judgments and pre-trained DNNs. To address this gap, we propose a new class of similarity approximation methods based on language. To collect the language data required by these new methods, we also developed and validated a novel adaptive tag collection pipeline. We find that our proposed language-based methods are significantly cheaper, in the number of human judgments, than classical methods, but still improve performance over the DNN-based methods. Finally, we also develop `stacked' methods that combine language embeddings with DNN embeddings, and find that these consistently provide the best approximations for human similarity across all three of our modalities. Based on the results of this comprehensive study, we provide a concise guide for researchers interested in collecting or approximating human similarity data. To accompany this guide, we also release all of the similarity and language data, a total of 206,339 human judgments, that we collected in our experiments, along with a detailed breakdown of all modeling results.

CPU performance prediction, which involves forecasting the performance scores of a CPU based on its hardware characteristics during its operation, is a critical technology for computational system design and resource management in the big data era. However, this research field currently faces two significant challenges. First, collecting real-world data is challenging due to the wide variety of CPU products on the market and the highly specialized nature of relevant hardware characteristics. In the research process, this field lacks a standard dataset with unified hardware characteristics, wide data coverage, and comprehensive benchmarks. Second, existing methods based on hardware simulation models or machine learning exhibit notable shortcomings, such as lengthy simulation test cycles and low prediction accuracy. To bridge these gaps, we first collect, preprocess, and standardize historical data from the 4th Generation Intel Xeon Scalable Processors across multiple benchmark suites to create a new dataset, named PerfCastDB. Subsequently, we design a deep learning based model called Nova CPU Performance Predictor (NCPP) as the baseline for this new dataset. The NCPP network is designed based on group attention mechanism. It effectively quantifies the implicit relationships between hardware characteristics within and across groups and comprehensively models the impact of various hardware characteristics on CPU performance prediction. We conduct comparative experiments using the proposed PerfCastDB dataset. Compared to existing approaches, NCPP achieves superior evaluation results, demonstrating its effectiveness. Furthermore, we have open-sourced part of the dataset and the NCPP network code to facilitate subsequent research. The resources can be accessed at https://github.com/xiaoman-liu/NCPP.

We present ConDiff, a novel dataset for scientific machine learning. ConDiff focuses on the parametric diffusion equation with space dependent coefficients, a fundamental problem in many applications of partial differential equations (PDEs). The main novelty of the proposed dataset is that we consider discontinuous coefficients with high contrast. These coefficient functions are sampled from a selected set of distributions. This class of problems is not only of great academic interest, but is also the basis for describing various environmental and industrial problems. In this way, ConDiff shortens the gap with real-world problems while remaining fully synthetic and easy to use. ConDiff consists of a diverse set of diffusion equations with coefficients covering a wide range of contrast levels and heterogeneity with a measurable complexity metric for clearer comparison between different coefficient functions. We baseline ConDiff on standard deep learning models in the field of scientific machine learning. By providing a large number of problem instances, each with its own coefficient function and right-hand side, we hope to encourage the development of novel physics-based deep learning approaches, such as neural operators, ultimately driving progress towards more accurate and efficient solutions of complex PDE problems.

The ability of large language models to generate complex texts allows them to be widely integrated into many aspects of life, and their output can quickly fill all network resources. As the impact of LLMs grows, it becomes increasingly important to develop powerful detectors for the generated text. This detector is essential to prevent the potential misuse of these technologies and to protect areas such as social media from the negative effects of false content generated by LLMS. The main goal of LLM-generated text detection is to determine whether text is generated by an LLM, which is a basic binary classification task. In our work, we mainly use three different classification methods based on open source datasets: traditional machine learning techniques such as logistic regression, k-means clustering, Gaussian Naive Bayes, support vector machines, and methods based on converters such as BERT, and finally algorithms that use LLMs to detect LLM-generated text. We focus on model generalization, potential adversarial attacks, and accuracy of model evaluation. Finally, the possible research direction in the future is proposed, and the current experimental results are summarized.

A novel hack involving Large Language Models (LLMs) has emerged, exploiting adversarial suffixes to deceive models into generating perilous responses. Such jailbreaks can trick LLMs into providing intricate instructions to a malicious user for creating explosives, orchestrating a bank heist, or facilitating the creation of offensive content. By evaluating the perplexity of queries with adversarial suffixes using an open-source LLM (GPT-2), we found that they have exceedingly high perplexity values. As we explored a broad range of regular (non-adversarial) prompt varieties, we concluded that false positives are a significant challenge for plain perplexity filtering. A Light-GBM trained on perplexity and token length resolved the false positives and correctly detected most adversarial attacks in the test set.

Most generative models of audio directly generate samples in one of two domains: time or frequency. While sufficient to express any signal, these representations are inefficient, as they do not utilize existing knowledge of how sound is generated and perceived. A third approach (vocoders/synthesizers) successfully incorporates strong domain knowledge of signal processing and perception, but has been less actively researched due to limited expressivity and difficulty integrating with modern auto-differentiation-based machine learning methods. In this paper, we introduce the Differentiable Digital Signal Processing (DDSP) library, which enables direct integration of classic signal processing elements with deep learning methods. Focusing on audio synthesis, we achieve high-fidelity generation without the need for large autoregressive models or adversarial losses, demonstrating that DDSP enables utilizing strong inductive biases without losing the expressive power of neural networks. Further, we show that combining interpretable modules permits manipulation of each separate model component, with applications such as independent control of pitch and loudness, realistic extrapolation to pitches not seen during training, blind dereverberation of room acoustics, transfer of extracted room acoustics to new environments, and transformation of timbre between disparate sources. In short, DDSP enables an interpretable and modular approach to generative modeling, without sacrificing the benefits of deep learning. The library is publicly available at https://github.com/magenta/ddsp and we welcome further contributions from the community and domain experts.

This paper studies a machine learning regression problem as a multivariate approximation problem using the framework of the theory of random functions. An ab initio derivation of a regression method is proposed, starting from postulates of indifference. It is shown that if a probability measure on an infinite-dimensional function space possesses natural symmetries (invariance under translation, rotation, scaling, and Gaussianity), then the entire solution scheme, including the kernel form, the type of regularization, and the noise parameterization, follows analytically from these postulates. The resulting kernel coincides with a generalized polyharmonic spline; however, unlike existing approaches, it is not chosen empirically but arises as a consequence of the indifference principle. This result provides a theoretical foundation for a broad class of smoothing and interpolation methods, demonstrating their optimality in the absence of a priori information.

Graph-structured data, which captures non-Euclidean relationships and interactions between entities, is growing in scale and complexity. As a result, training state-of-the-art graph machine learning (GML) models have become increasingly resource-intensive, turning these models and data into invaluable Intellectual Property (IP). To address the resource-intensive nature of model training, graph-based Machine-Learning-as-a-Service (GMLaaS) has emerged as an efficient solution by leveraging third-party cloud services for model development and management. However, deploying such models in GMLaaS also exposes them to potential threats from attackers. Specifically, while the APIs within a GMLaaS system provide interfaces for users to query the model and receive outputs, they also allow attackers to exploit and steal model functionalities or sensitive training data, posing severe threats to the safety of these GML models and the underlying graph data. To address these challenges, this survey systematically introduces the first taxonomy of threats and defenses at the level of both GML model and graph-structured data. Such a tailored taxonomy facilitates an in-depth understanding of GML IP protection. Furthermore, we present a systematic evaluation framework to assess the effectiveness of IP protection methods, introduce a curated set of benchmark datasets across various domains, and discuss their application scopes and future challenges. Finally, we establish an open-sourced versatile library named PyGIP, which evaluates various attack and defense techniques in GMLaaS scenarios and facilitates the implementation of existing benchmark methods. The library resource can be accessed at: https://labrai.github.io/PyGIP. We believe this survey will play a fundamental role in intellectual property protection for GML and provide practical recipes for the GML community.

Static analysis tools are widely used for vulnerability detection as they understand programs with complex behavior and millions of lines of code. Despite their popularity, static analysis tools are known to generate an excess of false positives. The recent ability of Machine Learning models to understand programming languages opens new possibilities when applied to static analysis. However, existing datasets to train models for vulnerability identification suffer from multiple limitations such as limited bug context, limited size, and synthetic and unrealistic source code. We propose D2A, a differential analysis based approach to label issues reported by static analysis tools. The D2A dataset is built by analyzing version pairs from multiple open source projects. From each project, we select bug fixing commits and we run static analysis on the versions before and after such commits. If some issues detected in a before-commit version disappear in the corresponding after-commit version, they are very likely to be real bugs that got fixed by the commit. We use D2A to generate a large labeled dataset to train models for vulnerability identification. We show that the dataset can be used to build a classifier to identify possible false alarms among the issues reported by static analysis, hence helping developers prioritize and investigate potential true positives first.

Prosthetic legs play a pivotal role in clinical rehabilitation, allowing individuals with lower-limb amputations the ability to regain mobility and improve their quality of life. Gait analysis is fundamental for optimizing prosthesis design and alignment, directly impacting the mobility and life quality of individuals with lower-limb amputations. Vision-based machine learning (ML) methods offer a scalable and non-invasive solution to gait analysis, but face challenges in correctly detecting and analyzing prosthesis, due to their unique appearances and new movement patterns. In this paper, we aim to bridge this gap by introducing a multi-purpose dataset, namely ProGait, to support multiple vision tasks including Video Object Segmentation, 2D Human Pose Estimation, and Gait Analysis (GA). ProGait provides 412 video clips from four above-knee amputees when testing multiple newly-fitted prosthetic legs through walking trials, and depicts the presence, contours, poses, and gait patterns of human subjects with transfemoral prosthetic legs. Alongside the dataset itself, we also present benchmark tasks and fine-tuned baseline models to illustrate the practical application and performance of the ProGait dataset. We compared our baseline models against pre-trained vision models, demonstrating improved generalizability when applying the ProGait dataset for prosthesis-specific tasks. Our code is available at https://github.com/pittisl/ProGait and dataset at https://huggingface.co/datasets/ericyxy98/ProGait.

Numerical simulations play a critical role in design and development of engineering products and processes. Traditional computational methods, such as CFD, can provide accurate predictions but are computationally expensive, particularly for complex geometries. Several machine learning (ML) models have been proposed in the literature to significantly reduce computation time while maintaining acceptable accuracy. However, ML models often face limitations in terms of accuracy and scalability and depend on significant mesh downsampling, which can negatively affect prediction accuracy and generalization. In this work, we propose a novel ML model architecture, DoMINO (Decomposable Multi-scale Iterative Neural Operator) developed in NVIDIA Modulus to address the various challenges of machine learning based surrogate modeling of engineering simulations. DoMINO is a point cloudbased ML model that uses local geometric information to predict flow fields on discrete points. The DoMINO model is validated for the automotive aerodynamics use case using the DrivAerML dataset. Through our experiments we demonstrate the scalability, performance, accuracy and generalization of our model to both in-distribution and out-of-distribution testing samples. Moreover, the results are analyzed using a range of engineering specific metrics important for validating numerical simulations.

As structured data are often insufficient, labels need to be extracted from free text in electronic health records when developing models for clinical information retrieval and decision support systems. One of the most important contextual properties in clinical text is negation, which indicates the absence of findings. We aimed to improve large scale extraction of labels by comparing three methods for negation detection in Dutch clinical notes. We used the Erasmus Medical Center Dutch Clinical Corpus to compare a rule-based method based on ContextD, a biLSTM model using MedCAT and (finetuned) RoBERTa-based models. We found that both the biLSTM and RoBERTa models consistently outperform the rule-based model in terms of F1 score, precision and recall. In addition, we systematically categorized the classification errors for each model, which can be used to further improve model performance in particular applications. Combining the three models naively was not beneficial in terms of performance. We conclude that the biLSTM and RoBERTa-based models in particular are highly accurate accurate in detecting clinical negations, but that ultimately all three approaches can be viable depending on the use case at hand.

This paper provides a review and commentary on the past, present, and future of numerical optimization algorithms in the context of machine learning applications. Through case studies on text classification and the training of deep neural networks, we discuss how optimization problems arise in machine learning and what makes them challenging. A major theme of our study is that large-scale machine learning represents a distinctive setting in which the stochastic gradient (SG) method has traditionally played a central role while conventional gradient-based nonlinear optimization techniques typically falter. Based on this viewpoint, we present a comprehensive theory of a straightforward, yet versatile SG algorithm, discuss its practical behavior, and highlight opportunities for designing algorithms with improved performance. This leads to a discussion about the next generation of optimization methods for large-scale machine learning, including an investigation of two main streams of research on techniques that diminish noise in the stochastic directions and methods that make use of second-order derivative approximations.

Recent advances of data-driven machine learning have revolutionized fields like computer vision, reinforcement learning, and many scientific and engineering domains. In many real-world and scientific problems, systems that generate data are governed by physical laws. Recent work shows that it provides potential benefits for machine learning models by incorporating the physical prior and collected data, which makes the intersection of machine learning and physics become a prevailing paradigm. By integrating the data and mathematical physics models seamlessly, it can guide the machine learning model towards solutions that are physically plausible, improving accuracy and efficiency even in uncertain and high-dimensional contexts. In this survey, we present this learning paradigm called Physics-Informed Machine Learning (PIML) which is to build a model that leverages empirical data and available physical prior knowledge to improve performance on a set of tasks that involve a physical mechanism. We systematically review the recent development of physics-informed machine learning from three perspectives of machine learning tasks, representation of physical prior, and methods for incorporating physical prior. We also propose several important open research problems based on the current trends in the field. We argue that encoding different forms of physical prior into model architectures, optimizers, inference algorithms, and significant domain-specific applications like inverse engineering design and robotic control is far from being fully explored in the field of physics-informed machine learning. We believe that the interdisciplinary research of physics-informed machine learning will significantly propel research progress, foster the creation of more effective machine learning models, and also offer invaluable assistance in addressing long-standing problems in related disciplines.

As infamous invaders to the North American ecosystem, the Asian giant hornet (Vespa mandarinia) is devastating not only to native bee colonies, but also to local apiculture. One of the most effective way to combat the harmful species is to locate and destroy their nests. By mobilizing the public to actively report possible sightings of the Asian giant hornet, the governmentcould timely send inspectors to confirm and possibly destroy the nests. However, such confirmation requires lab expertise, where manually checking the reports one by one is extremely consuming of human resources. Further given the limited knowledge of the public about the Asian giant hornet and the randomness of report submission, only few of the numerous reports proved positive, i.e. existing nests. How to classify or prioritize the reports efficiently and automatically, so as to determine the dispatch of personnel, is of great significance to the control of the Asian giant hornet. In this paper, we propose a method to predict the priority of sighting reports based on machine learning. We model the problem of optimal prioritization of sighting reports as a problem of classification and prediction. We extracted a variety of rich features in the report: location, time, image(s), and textual description. Based on these characteristics, we propose a classification model based on logistic regression to predict the credibility of a certain report. Furthermore, our model quantifies the impact between reports to get the priority ranking of the reports. Extensive experiments on the public dataset from the WSDA (the Washington State Department of Agriculture) have proved the effectiveness of our method.

The growing complexity of machine learning (ML) models in big data analytics, especially in domains such as environmental monitoring, highlights the critical need for interpretability and explainability to promote trust, ethical considerations, and regulatory adherence (e.g., GDPR). Traditional "black-box" models obstruct transparency, whereas post-hoc explainable AI (XAI) techniques like LIME and SHAP frequently compromise accuracy or fail to deliver inherent insights. This paper presents a novel framework that combines type-2 fuzzy sets, granular computing, and clustering to boost explainability and fairness in big data environments. When applied to the UCI Air Quality dataset, the framework effectively manages uncertainty in noisy sensor data, produces linguistic rules, and assesses fairness using silhouette scores and entropy. Key contributions encompass: (1) A type-2 fuzzy clustering approach that enhances cohesion by about 4% compared to type-1 methods (silhouette 0.365 vs. 0.349) and improves fairness (entropy 0.918); (2) Incorporation of fairness measures to mitigate biases in unsupervised scenarios; (3) A rule-based component for intrinsic XAI, achieving an average coverage of 0.65; (4) Scalable assessments showing linear runtime (roughly 0.005 seconds for sampled big data sizes). Experimental outcomes reveal superior performance relative to baselines such as DBSCAN and Agglomerative Clustering in terms of interpretability, fairness, and efficiency. Notably, the proposed method achieves a 4% improvement in silhouette score over type-1 fuzzy clustering and outperforms baselines in fairness (entropy reduction by up to 1%) and efficiency.

Background:Speech patterns have emerged as potential diagnostic markers for conditions with varying etiologies. Machine learning (ML) presents an opportunity to harness these patterns for accurate disease diagnosis. Objective: This review synthesized findings from studies exploring ML's capability in leveraging speech for the diagnosis of neurological, laryngeal and mental disorders. Methods: A systematic examination of 564 articles was conducted with 91 articles included in the study, which encompassed a wide spectrum of conditions, ranging from voice pathologies to mental and neurological disorders. Methods for speech classifications were assessed based on the relevant studies and scored between 0-10 based on the reported diagnostic accuracy of their ML models. Results: High diagnostic accuracies were consistently observed for laryngeal disorders, dysarthria, and changes related to speech in Parkinsons disease. These findings indicate the robust potential of speech as a diagnostic tool. Disorders like depression, schizophrenia, mild cognitive impairment and Alzheimers dementia also demonstrated high accuracies, albeit with some variability across studies. Meanwhile, disorders like OCD and autism highlighted the need for more extensive research to ascertain the relationship between speech patterns and the respective conditions. Conclusion: ML models utilizing speech patterns demonstrate promising potential in diagnosing a range of mental, laryngeal, and neurological disorders. However, the efficacy varies across conditions, and further research is needed. The integration of these models into clinical practice could potentially revolutionize the evaluation and diagnosis of a number of different medical conditions.

Managing the prediction of metrics in high-frequency financial markets is a challenging task. An efficient way is by monitoring the dynamics of a limit order book to identify the information edge. This paper describes the first publicly available benchmark dataset of high-frequency limit order markets for mid-price prediction. We extracted normalized data representations of time series data for five stocks from the NASDAQ Nordic stock market for a time period of ten consecutive days, leading to a dataset of ~4,000,000 time series samples in total. A day-based anchored cross-validation experimental protocol is also provided that can be used as a benchmark for comparing the performance of state-of-the-art methodologies. Performance of baseline approaches are also provided to facilitate experimental comparisons. We expect that such a large-scale dataset can serve as a testbed for devising novel solutions of expert systems for high-frequency limit order book data analysis.

Machine learning classification problems are widespread in bioinformatics, but the technical knowledge required to perform model training, optimization, and inference can prevent researchers from utilizing this technology. This article presents an automated tool for machine learning classification problems to simplify the process of training models and producing results while providing informative visualizations and insights into the data. This tool supports both binary and multiclass classification problems, and it provides access to a variety of models and methods. Synthetic data can be generated within the interface to fill missing values, balance class labels, or generate entirely new datasets. It also provides support for feature evaluation and generates explainability scores to indicate which features influence the output the most. We present CLASSify, an open-source tool for simplifying the user experience of solving classification problems without the need for knowledge of machine learning.

Prediction of future movement of stock prices has always been a challenging task for the researchers. While the advocates of the efficient market hypothesis (EMH) believe that it is impossible to design any predictive framework that can accurately predict the movement of stock prices, there are seminal work in the literature that have clearly demonstrated that the seemingly random movement patterns in the time series of a stock price can be predicted with a high level of accuracy. Design of such predictive models requires choice of appropriate variables, right transformation methods of the variables, and tuning of the parameters of the models. In this work, we present a very robust and accurate framework of stock price prediction that consists of an agglomeration of statistical, machine learning and deep learning models. We use the daily stock price data, collected at five minutes interval of time, of a very well known company that is listed in the National Stock Exchange (NSE) of India. The granular data is aggregated into three slots in a day, and the aggregated data is used for building and training the forecasting models. We contend that the agglomerative approach of model building that uses a combination of statistical, machine learning, and deep learning approaches, can very effectively learn from the volatile and random movement patterns in a stock price data. We build eight classification and eight regression models based on statistical and machine learning approaches. In addition to these models, a deep learning regression model using a long-and-short-term memory (LSTM) network is also built. Extensive results have been presented on the performance of these models, and the results are critically analyzed.

Empathy indicates an individual's ability to understand others. Over the past few years, empathy has drawn attention from various disciplines, including but not limited to Affective Computing, Cognitive Science, and Psychology. Detecting empathy has potential applications in society, healthcare and education. Despite being a broad and overlapping topic, the avenue of empathy detection leveraging Machine Learning remains underexplored from a systematic literature review perspective. We collected 849 papers from 10 well-known academic databases, systematically screened them and analysed the final 82 papers. Our analyses reveal several prominent task formulations - including empathy on localised utterances or overall expressions, unidirectional or parallel empathy, and emotional contagion - in monadic, dyadic and group interactions. Empathy detection methods are summarised based on four input modalities - text, audiovisual, audio and physiological signals - thereby presenting modality-specific network architecture design protocols. We discuss challenges, research gaps and potential applications in the Affective Computing-based empathy domain, which can facilitate new avenues of exploration. We further enlist the public availability of datasets and codes. This paper, therefore, provides a structured overview of recent advancements and remaining challenges towards developing a robust empathy detection system that could meaningfully contribute to enhancing human well-being.

The widespread adoption of social media has heightened interest in its psychological effects, particularly on mental health indicators such as anxiety, depression, loneliness, and sleep quality, as these platforms increasingly influence social interactions and well-being. Although previous research has examined correlations between social media use and mental health, few studies have utilized unsupervised machine learning to segment users based on behavioral and psychological patterns, leaving a gap in identifying distinct risk profiles across diverse groups. This study seeks to address this by segmenting individuals according to their social media usage and psychological well-being, employing clustering to reveal hidden patterns and evaluate their mental health implications. Data from 551 participants, collected via an online survey, were preprocessed using KNN imputation for missing values, one-hot encoding for categorical variables like Gender with 5 unique values, and outlier detection via IQR and Z-score methods. K-Means clustering, optimized at 6 clusters using the Elbow Method and a Silhouette Score of 0.32, was applied, with PCA reducing 22 dimensions for visualization and a correlation heatmap highlighting relationships, such as a 0.28 correlation between social media hours and anxiety.

Multimodal AI models are increasingly used in fields like healthcare, finance, and autonomous driving, where information is drawn from multiple sources or modalities such as images, texts, audios, videos. However, effectively managing uncertainty - arising from noise, insufficient evidence, or conflicts between modalities - is crucial for reliable decision-making. Current uncertainty-aware machine learning methods leveraging, for example, evidence averaging, or evidence accumulation underestimate uncertainties in high-conflict scenarios. Moreover, the state-of-the-art evidence averaging strategy is not order invariant and fails to scale to multiple modalities. To address these challenges, we propose a novel multimodal learning method with order-invariant evidence fusion and introduce a conflict-based discounting mechanism that reallocates uncertain mass when unreliable modalities are detected. We provide both theoretical analysis and experimental validation, demonstrating that unlike the previous work, the proposed approach effectively distinguishes between conflicting and non-conflicting samples based on the provided uncertainty estimates, and outperforms the previous models in uncertainty-based conflict detection.

Purpose: Hard-to-interpret Black-box Machine Learning (ML) were often used for early Alzheimer's Disease (AD) detection. Methods: To interpret eXtreme Gradient Boosting (XGBoost), Random Forest (RF), and Support Vector Machine (SVM) black-box models a workflow based on Shapley values was developed. All models were trained on the Alzheimer's Disease Neuroimaging Initiative (ADNI) dataset and evaluated for an independent ADNI test set, as well as the external Australian Imaging and Lifestyle flagship study of Ageing (AIBL), and Open Access Series of Imaging Studies (OASIS) datasets. Shapley values were compared to intuitively interpretable Decision Trees (DTs), and Logistic Regression (LR), as well as natural and permutation feature importances. To avoid the reduction of the explanation validity caused by correlated features, forward selection and aspect consolidation were implemented. Results: Some black-box models outperformed DTs and LR. The forward-selected features correspond to brain areas previously associated with AD. Shapley values identified biologically plausible associations with moderate to strong correlations with feature importances. The most important RF features to predict AD conversion were the volume of the amygdalae, and a cognitive test score. Good cognitive test performances and large brain volumes decreased the AD risk. The models trained using cognitive test scores significantly outperformed brain volumetric models (p<0.05). Cognitive Normal (CN) vs. AD models were successfully transferred to external datasets. Conclusion: In comparison to previous work, improved performances for ADNI and AIBL were achieved for CN vs. Mild Cognitive Impairment (MCI) classification using brain volumes. The Shapley values and the feature importances showed moderate to strong correlations.

Chronotype compares individuals' circadian phase to others. It contextualizes mental health risk assessments and detection of social jet lag, which can hamper mental health and cognitive performance. Existing ways of determining chronotypes, such as Dim Light Melatonin Onset (DLMO) or the Morningness-Eveningness Questionnaire (MEQ), are limited by being discrete in time and time-intensive to update, meaning they rarely capture real-world variability across time. Chronotyping users based on a daily planner app might augment existing methods to enable assessment continuously and at scale. This paper reports the construction of a supervised binary classifier that attempts to demonstrate the feasibility of this approach. 1,460 registered users from the Owaves app opted in by filling out the MEQ survey between July 14, 2022, and May 1, 2023. 142 met the eligibility criteria. We used multimodal app data from individuals identified as morning and evening types from MEQ data, basing the classifier on app time series data. This included daily timing for 8 main lifestyle activity types: exercise, sleep, social interactions, meal times, relaxation, work, play, and miscellaneous, as defined in the app. The timing of activities showed substantial change across time, as well as heterogeneity by activity type. Our novel chronotyping classifier was able to predict the morningness and eveningness of its users with an ROC AUC of 0.70. Our findings demonstrate the feasibility of chronotype classification from multimodal, real-world app data, while highlighting fundamental challenges to applying discrete and fixed labels to complex, dynamic, multimodal behaviors. Our findings suggest a potential for real-time monitoring of shifts in chronotype specific to different causes (i.e. types of activity), which could feasibly be used to support future, prospective mental health support research.

Machine Learning Force Fields (MLFFs) are a promising alternative to expensive ab initio quantum mechanical molecular simulations. Given the diversity of chemical spaces that are of interest and the cost of generating new data, it is important to understand how MLFFs generalize beyond their training distributions. In order to characterize and better understand distribution shifts in MLFFs, we conduct diagnostic experiments on chemical datasets, revealing common shifts that pose significant challenges, even for large foundation models trained on extensive data. Based on these observations, we hypothesize that current supervised training methods inadequately regularize MLFFs, resulting in overfitting and learning poor representations of out-of-distribution systems. We then propose two new methods as initial steps for mitigating distribution shifts for MLFFs. Our methods focus on test-time refinement strategies that incur minimal computational cost and do not use expensive ab initio reference labels. The first strategy, based on spectral graph theory, modifies the edges of test graphs to align with graph structures seen during training. Our second strategy improves representations for out-of-distribution systems at test-time by taking gradient steps using an auxiliary objective, such as a cheap physical prior. Our test-time refinement strategies significantly reduce errors on out-of-distribution systems, suggesting that MLFFs are capable of and can move towards modeling diverse chemical spaces, but are not being effectively trained to do so. Our experiments establish clear benchmarks for evaluating the generalization capabilities of the next generation of MLFFs. Our code is available at https://tkreiman.github.io/projects/mlff_distribution_shifts/.

Benchmarks that closely reflect downstream application scenarios are essential for the streamlined adoption of new research in tabular machine learning (ML). In this work, we examine existing tabular benchmarks and find two common characteristics of industry-grade tabular data that are underrepresented in the datasets available to the academic community. First, tabular data often changes over time in real-world deployment scenarios. This impacts model performance and requires time-based train and test splits for correct model evaluation. Yet, existing academic tabular datasets often lack timestamp metadata to enable such evaluation. Second, a considerable portion of datasets in production settings stem from extensive data acquisition and feature engineering pipelines. For each specific dataset, this can have a different impact on the absolute and relative number of predictive, uninformative, and correlated features, which in turn can affect model selection. To fill the aforementioned gaps in academic benchmarks, we introduce TabReD -- a collection of eight industry-grade tabular datasets covering a wide range of domains from finance to food delivery services. We assess a large number of tabular ML models in the feature-rich, temporally-evolving data setting facilitated by TabReD. We demonstrate that evaluation on time-based data splits leads to different methods ranking, compared to evaluation on random splits more common in academic benchmarks. Furthermore, on the TabReD datasets, MLP-like architectures and GBDT show the best results, while more sophisticated DL models are yet to prove their effectiveness.

Serial crystallography is the field of science that studies the structure and properties of crystals via diffraction patterns. In this paper, we introduce a new serial crystallography dataset comprised of real and synthetic images; the synthetic images are generated through the use of a simulator that is both scalable and accurate. The resulting dataset is called DiffraNet, and it is composed of 25,457 512x512 grayscale labeled images. We explore several computer vision approaches for classification on DiffraNet such as standard feature extraction algorithms associated with Random Forests and Support Vector Machines but also an end-to-end CNN topology dubbed DeepFreak tailored to work on this new dataset. All implementations are publicly available and have been fine-tuned using off-the-shelf AutoML optimization tools for a fair comparison. Our best model achieves 98.5% accuracy on synthetic images and 94.51% accuracy on real images. We believe that the DiffraNet dataset and its classification methods will have in the long term a positive impact in accelerating discoveries in many disciplines, including chemistry, geology, biology, materials science, metallurgy, and physics.

In this paper, we introduce Narrative Learning, a methodology where models are defined entirely in natural language and iteratively refine their classification criteria using explanatory prompts rather than traditional numerical optimisation. We report on experiments to evaluate the accuracy and potential of this approach using 3 synthetic and 3 natural datasets and compare them against 7 baseline explainable machine learning models. We demonstrate that on 5 out of 6 of these datasets, Narrative Learning became more accurate than the baseline explainable models in 2025 or earlier because of improvements in language models. We also report on trends in the lexicostatistics of these models' outputs as a proxy for the comprehensibility of the explanations.

In modern ML Ops environments, model deployment is a critical process that traditionally relies on static heuristics such as validation error comparisons and A/B testing. However, these methods require human intervention to adapt to real-world deployment challenges, such as model drift or unexpected performance degradation. We investigate whether reinforcement learning, specifically multi-armed bandit (MAB) algorithms, can dynamically manage model deployment decisions more effectively. Our approach enables more adaptive production environments by continuously evaluating deployed models and rolling back underperforming ones in real-time. We test six model selection strategies across two real-world datasets and find that RL based approaches match or exceed traditional methods in performance. Our findings suggest that reinforcement learning (RL)-based model management can improve automation, reduce reliance on manual interventions, and mitigate risks associated with post-deployment model failures.

Previous work has highlighted that existing post-hoc explanation methods exhibit disparities in explanation fidelity (across 'race' and 'gender' as sensitive attributes), and while a large body of work focuses on mitigating these issues at the explanation metric level, the role of the data generating process and black box model in relation to explanation disparities remains largely unexplored. Accordingly, through both simulations as well as experiments on a real-world dataset, we specifically assess challenges to explanation disparities that originate from properties of the data: limited sample size, covariate shift, concept shift, omitted variable bias, and challenges based on model properties: inclusion of the sensitive attribute and appropriate functional form. Through controlled simulation analyses, our study demonstrates that increased covariate shift, concept shift, and omission of covariates increase explanation disparities, with the effect pronounced higher for neural network models that are better able to capture the underlying functional form in comparison to linear models. We also observe consistent findings regarding the effect of concept shift and omitted variable bias on explanation disparities in the Adult income dataset. Overall, results indicate that disparities in model explanations can also depend on data and model properties. Based on this systematic investigation, we provide recommendations for the design of explanation methods that mitigate undesirable disparities.

In the recent years, social media have become one of the main places where creative content is being published and consumed by billions of users. Contrary to traditional media, social media allow the publishers to receive almost instantaneous feedback regarding their creative work at an unprecedented scale. This is a perfect use case for machine learning methods that can use these massive amounts of data to provide content creators with inspirational ideas and constructive criticism of their work. In this work, we present a comprehensive overview of machine learning-empowered tools we developed for video creators at Group Nine Media - one of the major social media companies that creates short-form videos with over three billion views per month. Our main contribution is a set of tools that allow the creators to leverage massive amounts of data to improve their creation process, evaluate their videos before the publication and improve content quality. These applications include an interactive conversational bot that allows access to material archives, a Web-based application for automatic selection of optimal video thumbnail, as well as deep learning methods for optimizing headline and predicting video popularity. Our A/B tests show that deployment of our tools leads to significant increase of average video view count by 12.9%. Our additional contribution is a set of considerations collected during the deployment of those tools that can hel

The demand for emergency department (ED) services is increasing across the globe, particularly during the current COVID-19 pandemic. Clinical triage and risk assessment have become increasingly challenging due to the shortage of medical resources and the strain on hospital infrastructure caused by the pandemic. As a result of the widespread use of electronic health records (EHRs), we now have access to a vast amount of clinical data, which allows us to develop predictive models and decision support systems to address these challenges. To date, however, there are no widely accepted benchmark ED triage prediction models based on large-scale public EHR data. An open-source benchmarking platform would streamline research workflows by eliminating cumbersome data preprocessing, and facilitate comparisons among different studies and methodologies. In this paper, based on the Medical Information Mart for Intensive Care IV Emergency Department (MIMIC-IV-ED) database, we developed a publicly available benchmark suite for ED triage predictive models and created a benchmark dataset that contains over 400,000 ED visits from 2011 to 2019. We introduced three ED-based outcomes (hospitalization, critical outcomes, and 72-hour ED reattendance) and implemented a variety of popular methodologies, ranging from machine learning methods to clinical scoring systems. We evaluated and compared the performance of these methods against benchmark tasks. Our codes are open-source, allowing anyone with MIMIC-IV-ED data access to perform the same steps in data processing, benchmark model building, and experiments. This study provides future researchers with insights, suggestions, and protocols for managing raw data and developing risk triaging tools for emergency care.

In disentangling the heterogeneity observed in psychopathology, personality of the patients is considered crucial. While it has been demonstrated that personality traits are reflected in the language used by a patient, we hypothesize that this enables automatic inference of the personality type directly from speech utterances, potentially more accurately than through a traditional questionnaire-based approach explicitly designed for personality classification. To validate this hypothesis, we adopt natural language processing (NLP) and standard machine learning tools for classification. We test this on a dataset of recorded clinical diagnostic interviews (CDI) on a sample of 79 patients diagnosed with major depressive disorder (MDD) -- a condition for which differentiated treatment based on personality styles has been advocated -- and classified into anaclitic and introjective personality styles. We start by analyzing the interviews to see which linguistic features are associated with each style, in order to gain a better understanding of the styles. Then, we develop automatic classifiers based on (a) standardized questionnaire responses; (b) basic text features, i.e., TF-IDF scores of words and word sequences; (c) more advanced text features, using LIWC (linguistic inquiry and word count) and context-aware features using BERT (bidirectional encoder representations from transformers); (d) audio features. We find that automated classification with language-derived features (i.e., based on LIWC) significantly outperforms questionnaire-based classification models. Furthermore, the best performance is achieved by combining LIWC with the questionnaire features. This suggests that more work should be put into developing linguistically based automated techniques for characterizing personality, however questionnaires still to some extent complement such methods.

In high energy physics, self-supervised learning (SSL) methods have the potential to aid in the creation of machine learning models without the need for labeled datasets for a variety of tasks, including those related to jets -- narrow sprays of particles produced by quarks and gluons in high energy particle collisions. This study introduces an approach to learning jet representations without hand-crafted augmentations using a jet-based joint embedding predictive architecture (J-JEPA), which aims to predict various physical targets from an informative context. As our method does not require hand-crafted augmentation like other common SSL techniques, J-JEPA avoids introducing biases that could harm downstream tasks. Since different tasks generally require invariance under different augmentations, this training without hand-crafted augmentation enables versatile applications, offering a pathway toward a cross-task foundation model. We finetune the representations learned by J-JEPA for jet tagging and benchmark them against task-specific representations.

Subword tokenization is a common method for vocabulary building in Neural Machine Translation (NMT) models. However, increasingly complex tasks have revealed its disadvantages. First, a vocabulary cannot be modified once it is learned, making it hard to adapt to new words. Second, in multilingual translation, the imbalance in data volumes across different languages spreads to the vocabulary, exacerbating translations involving low-resource languages. While byte-based tokenization addresses these issues, byte-based models struggle with the low information density inherent in UTF-8 byte sequences. Previous works enhance token semantics through local contextualization but fail to select an appropriate contextualizing scope based on the input. Consequently, we propose the Multi-Scale Contextualization (MSC) method, which learns contextualized information of varying scales across different hidden state dimensions. It then leverages the attention module to dynamically integrate the multi-scale contextualized information. Experiments show that MSC significantly outperforms subword-based and other byte-based methods in both multilingual and out-of-domain scenarios. Code can be found in https://github.com/ictnlp/Multiscale-Contextualization.

Novel machine learning methods for tabular data generation are often developed on small datasets which do not match the scale required for scientific applications. We investigate a recent proposal to use XGBoost as the function approximator in diffusion and flow-matching models on tabular data, which proved to be extremely memory intensive, even on tiny datasets. In this work, we conduct a critical analysis of the existing implementation from an engineering perspective, and show that these limitations are not fundamental to the method; with better implementation it can be scaled to datasets 370x larger than previously used. Our efficient implementation also unlocks scaling models to much larger sizes which we show directly leads to improved performance on benchmark tasks. We also propose algorithmic improvements that can further benefit resource usage and model performance, including multi-output trees which are well-suited to generative modeling. Finally, we present results on large-scale scientific datasets derived from experimental particle physics as part of the Fast Calorimeter Simulation Challenge. Code is available at https://github.com/layer6ai-labs/calo-forest.

Databases of electronic health records (EHRs) are increasingly used to inform clinical decisions. Machine learning methods can find patterns in EHRs that are predictive of future adverse outcomes. However, statistical models may be built upon patterns of health-seeking behavior that vary across patient subpopulations, leading to poor predictive performance when training on one patient population and predicting on another. This note proposes two tests to better measure and understand model generalization. We use these tests to compare models derived from two data sources: (i) historical medical records, and (ii) electrocardiogram (EKG) waveforms. In a predictive task, we show that EKG-based models can be more stable than EHR-based models across different patient populations.

The rise of accurate machine learning methods for weather forecasting is creating radical new possibilities for modeling the atmosphere. In the time of climate change, having access to high-resolution forecasts from models like these is also becoming increasingly vital. While most existing Neural Weather Prediction (NeurWP) methods focus on global forecasting, an important question is how these techniques can be applied to limited area modeling. In this work we adapt the graph-based NeurWP approach to the limited area setting and propose a multi-scale hierarchical model extension. Our approach is validated by experiments with a local model for the Nordic region.