Daily Papers

This work presents mixed variational flows (MixFlows), a new variational family that consists of a mixture of repeated applications of a map to an initial reference distribution. First, we provide efficient algorithms for i.i.d. sampling, density evaluation, and unbiased ELBO estimation. We then show that MixFlows have MCMC-like convergence guarantees when the flow map is ergodic and measure-preserving, and provide bounds on the accumulation of error for practical implementations where the flow map is approximated. Finally, we develop an implementation of MixFlows based on uncorrected discretized Hamiltonian dynamics combined with deterministic momentum refreshment. Simulated and real data experiments show that MixFlows can provide more reliable posterior approximations than several black-box normalizing flows, as well as samples of comparable quality to those obtained from state-of-the-art MCMC methods.

A normalizing flow models a complex probability density as an invertible transformation of a simple base density. Flows based on either coupling or autoregressive transforms both offer exact density evaluation and sampling, but rely on the parameterization of an easily invertible elementwise transformation, whose choice determines the flexibility of these models. Building upon recent work, we propose a fully-differentiable module based on monotonic rational-quadratic splines, which enhances the flexibility of both coupling and autoregressive transforms while retaining analytic invertibility. We demonstrate that neural spline flows improve density estimation, variational inference, and generative modeling of images.

Principled regression for stochastic processes is a long-standing challenge with deep connections to scientific inverse problems. We introduce Flow Annealing Posterior Sampling (FAPS), to our knowledge the first function-space posterior sampling framework that unifies stochastic-process regression and PDE inverse problems. Built on pretrained function-space flow-matching priors, FAPS enables likelihood-guided posterior inference from sparse and noisy observations, supports variable query discretizations, and avoids explicit prior-density evaluation. Its Langevin correction uses a low-rank covariance preconditioner to exploit dominant function-space correlations across discretizations. Across Gaussian and non-Gaussian stochastic-process regression benchmarks and diverse PDE inverse problems, FAPS produces coherent posterior samples with accurate uncertainty quantification, significantly outperforming existing functional regression baselines and achieving competitive or better PDE noisy inverse performance than diffusion-based posterior samplers while reducing test-time sampling cost.

Radiotherapy is an integral part of treatment for many patients with breast cancer. However, side effects can occur, Example fibrosis or erythema. If patients at higher risks of radiation induced side effects could be identified before treatment, they could be given more individual information about the risks and benefits of radiotherapy. We hypothesise that breast density is correlated with the risk of side effects and present a novel method for automatic evaluation based on radiotherapy planning CT scans.

Soft context compression reduces the computational workload of processing long contexts in LLMs by encoding long context into a smaller number of latent tokens. However, existing frameworks apply uniform compression ratios, failing to account for the extreme variance in natural language information density. While adopting a density-aware dynamic compression ratio seems intuitive, empirical investigations reveal that models struggle intrinsically with operations parameterized by input dependent, continuous structural hyperparameters. To resolve this pitfall, we introduce Semi-Dynamic Context Compression framework. Our approach features a Discrete Ratio Selector, which predicts a compression target based on intrinsic information density and quantizes it to a predefined set of discrete compression ratios. It is efficiently jointly trained with the compressor on synthetic data, with the summary lengths as a proxy to create labels for compression ratio prediction. Extensive evaluations confirm that our density-aware framework, utilizing mean pooling as the backbone, consistently outperforms static baselines, establishing a robust Pareto frontier for context compression techniques. Our code, data and model weights are available at https://github.com/yuyijiong/semi-dynamic-context-compress

Injury to the cervical spinal cord can cause quadriplegia, impairing muscle function in all four limbs. People with impaired hand function and mobility encounter significant difficulties in carrying out essential self-care and household tasks. Despite the impairment of their neural drive, their volitional myoelectric activity is often partially preserved. High-density electromyography (HDEMG) can detect this myoelectric activity, which can serve as control inputs to assistive devices. Previous HDEMG-controlled robotic interfaces have primarily been limited to controlling table-mounted robot arms. These have constrained reach capabilities. Instead, the ability to control mobile manipulators, which have no such workspace constraints, could allow individuals with quadriplegia to perform a greater variety of assistive tasks, thus restoring independence and reducing caregiver workload. In this study, we introduce a non-invasive wearable HDEMG interface with real-time myoelectric hand gesture recognition, enabling both coarse and fine control over the intricate mobility and manipulation functionalities of an 8 degree-of-freedom mobile manipulator. Our evaluation, involving 13 participants engaging in challenging self-care and household activities, demonstrates the potential of our wearable HDEMG system to profoundly enhance user independence by enabling non-invasive control of a mobile manipulator.

Video Large Language Models have demonstrated strong video understanding capabilities, yet their practical deployment is hindered by substantial inference costs caused by redundant video tokens. Existing pruning techniques fail to fully exploit the spatiotemporal redundancy inherent in video data. To bridge this gap, we perform a systematic analysis of video redundancy from two perspectives: temporal context and visual context. Leveraging these insights, we propose Dynamic Density Pruning for Fast Video LLMs termed FastVID. Specifically, FastVID dynamically partitions videos into temporally ordered segments to preserve temporal structure and applies a density-based token pruning strategy to maintain essential visual information. Our method significantly reduces computational overhead while maintaining temporal and visual integrity. Extensive evaluations show that FastVID achieves state-of-the-art performance across various short- and long-video benchmarks on leading Video LLMs, including LLaVA-OneVision and LLaVA-Video. Notably, on LLaVA-OneVision-7B, FastVID effectively prunes 90.3% of video tokens, reduces FLOPs to 8.3%, and accelerates the prefilling stage by 7.1times, while maintaining 98.0% of the original accuracy. The code is available at https://github.com/LunarShen/FastVID.

Hamiltonian matrix prediction is pivotal in computational chemistry, serving as the foundation for determining a wide range of molecular properties. While SE(3) equivariant graph neural networks have achieved remarkable success in this domain, their substantial computational cost--driven by high-order tensor product (TP) operations--restricts their scalability to large molecular systems with extensive basis sets. To address this challenge, we introduce SPHNet, an efficient and scalable equivariant network, that incorporates adaptive SParsity into Hamiltonian prediction. SPHNet employs two innovative sparse gates to selectively constrain non-critical interaction combinations, significantly reducing tensor product computations while maintaining accuracy. To optimize the sparse representation, we develop a Three-phase Sparsity Scheduler, ensuring stable convergence and achieving high performance at sparsity rates of up to 70%. Extensive evaluations on QH9 and PubchemQH datasets demonstrate that SPHNet achieves state-of-the-art accuracy while providing up to a 7x speedup over existing models. Beyond Hamiltonian prediction, the proposed sparsification techniques also hold significant potential for improving the efficiency and scalability of other SE(3) equivariant networks, further broadening their applicability and impact. Our code can be found at https://github.com/microsoft/SPHNet.

Estimating truncated density models is difficult, as these models have intractable normalising constants and hard to satisfy boundary conditions. Score matching can be adapted to solve the truncated density estimation problem, but requires a continuous weighting function which takes zero at the boundary and is positive elsewhere. Evaluation of such a weighting function (and its gradient) often requires a closed-form expression of the truncation boundary and finding a solution to a complicated optimisation problem. In this paper, we propose approximate Stein classes, which in turn leads to a relaxed Stein identity for truncated density estimation. We develop a novel discrepancy measure, truncated kernelised Stein discrepancy (TKSD), which does not require fixing a weighting function in advance, and can be evaluated using only samples on the boundary. We estimate a truncated density model by minimising the Lagrangian dual of TKSD. Finally, experiments show the accuracy of our method to be an improvement over previous works even without the explicit functional form of the boundary.

Recent advances in generative modeling have enabled significant progress in structure-based drug design (SBDD). Existing methods typically condition molecule generation on empty binding pockets from holo complexes, overlooking informative components such as the filler (ligands and solvent). Here, we leverage low-resolution electron density (ED) derived from the filler as a physically grounded condition for de novo drug design. We consider two types of ED, calculated and cryo-EM/X-ray, obtainable from computational or experimental sources, supporting unified pre-training and experimental integration. Compared with rigid pocket representations, experimental ED naturally captures conformational flexibility and provides a more faithful description of the binding environment. Based on this, we introduce EDMolGPT, a decoder-only autoregressive framework that generates molecules from low-resolution ED point clouds. By grounding generation in physically meaningful density signals, EDMolGPT mitigates structural bias and produces molecules with 3D conformations. Evaluations on 101 biological targets verify the effectiveness. Our project page: https://jiahaochen1.github.io/EDMolGPT_Page/.

3D scene representation methods like Neural Radiance Fields (NeRF) and 3D Gaussian Splatting (3DGS) have significantly advanced novel view synthesis. As these methods become prevalent, addressing their vulnerabilities becomes critical. We analyze 3DGS robustness against image-level poisoning attacks and propose a novel density-guided poisoning method. Our method strategically injects Gaussian points into low-density regions identified via Kernel Density Estimation (KDE), embedding viewpoint-dependent illusory objects clearly visible from poisoned views while minimally affecting innocent views. Additionally, we introduce an adaptive noise strategy to disrupt multi-view consistency, further enhancing attack effectiveness. We propose a KDE-based evaluation protocol to assess attack difficulty systematically, enabling objective benchmarking for future research. Extensive experiments demonstrate our method's superior performance compared to state-of-the-art techniques. Project page: https://hentci.github.io/stealthattack/

Dialogue topic segmentation supports summarization, retrieval, memory management, and conversational continuity. Despite decades of prior work, evaluation practice in dialogue topic segmentation remains dominated by strict boundary matching and F1-based metrics, even as modern LLM-based conversational systems increasingly rely on segmentation to manage conversation history beyond the model's fixed context window, where unstructured context accumulation degrades efficiency and coherence. This paper introduces an evaluation objective for dialogue topic segmentation that treats boundary density and segment coherence as primary criteria, alongside window-tolerant F1 (W-F1). Through extensive cross-dataset empirical evaluation, we show that reported performance differences across dialogue segmentation benchmarks are driven not by model quality, but by annotation granularity mismatches and sparse boundary labels. This indicates that many reported improvements arise from evaluation artifacts rather than improved boundary detection. We evaluated multiple, structurally distinct dialogue segmentation strategies across eight dialogue datasets spanning task-oriented, open-domain, meeting-style, and synthetic interactions. Across these settings, we observe high segment coherence combined with extreme oversegmentation relative to sparse labels, producing misleadingly low exact-match F1 scores. We show that topic segmentation is best understood as selecting an appropriate granularity rather than predicting a single correct boundary set. We operationalize this view by explicitly separating boundary scoring from boundary selection.

This paper revisits the problem of computing empirical cumulative distribution functions (ECDF) efficiently on large, multivariate datasets. Computing an ECDF at one evaluation point requires O(N) operations on a dataset composed of N data points. Therefore, a direct evaluation of ECDFs at N evaluation points requires a quadratic O(N^2) operations, which is prohibitive for large-scale problems. Two fast and exact methods are proposed and compared. The first one is based on fast summation in lexicographical order, with a O(N{log}N) complexity and requires the evaluation points to lie on a regular grid. The second one is based on the divide-and-conquer principle, with a O(Nlog(N)^{(d-1){vee}1}) complexity and requires the evaluation points to coincide with the input points. The two fast algorithms are described and detailed in the general d-dimensional case, and numerical experiments validate their speed and accuracy. Secondly, the paper establishes a direct connection between cumulative distribution functions and kernel density estimation (KDE) for a large class of kernels. This connection paves the way for fast exact algorithms for multivariate kernel density estimation and kernel regression. Numerical tests with the Laplacian kernel validate the speed and accuracy of the proposed algorithms. A broad range of large-scale multivariate density estimation, cumulative distribution estimation, survival function estimation and regression problems can benefit from the proposed numerical methods.

Unsupervised learning of probabilistic models is a central yet challenging problem in machine learning. Specifically, designing models with tractable learning, sampling, inference and evaluation is crucial in solving this task. We extend the space of such models using real-valued non-volume preserving (real NVP) transformations, a set of powerful invertible and learnable transformations, resulting in an unsupervised learning algorithm with exact log-likelihood computation, exact sampling, exact inference of latent variables, and an interpretable latent space. We demonstrate its ability to model natural images on four datasets through sampling, log-likelihood evaluation and latent variable manipulations.

Multimodal large language models are playing an increasingly significant role in empowering the financial domain, however, the challenges they face, such as multimodal and high-density information and cross-modal multi-hop reasoning, go beyond the evaluation scope of existing multimodal benchmarks. To address this gap, we propose UniFinEval, the first unified multimodal benchmark designed for high-information-density financial environments, covering text, images, and videos. UniFinEval systematically constructs five core financial scenarios grounded in real-world financial systems: Financial Statement Auditing, Company Fundamental Reasoning, Industry Trend Insights, Financial Risk Sensing, and Asset Allocation Analysis. We manually construct a high-quality dataset consisting of 3,767 question-answer pairs in both chinese and english and systematically evaluate 10 mainstream MLLMs under Zero-Shot and CoT settings. Results show that Gemini-3-pro-preview achieves the best overall performance, yet still exhibits a substantial gap compared to financial experts. Further error analysis reveals systematic deficiencies in current models. UniFinEval aims to provide a systematic assessment of MLLMs' capabilities in fine-grained, high-information-density financial environments, thereby enhancing the robustness of MLLMs applications in real-world financial scenarios. Data and code are available at https://github.com/aifinlab/UniFinEval.

Bayesian optimization has attracted huge attention from diverse research areas in science and engineering, since it is capable of efficiently finding a global optimum of an expensive-to-evaluate black-box function. In general, a probabilistic regression model is widely used as a surrogate function to model an explicit distribution over function evaluations given an input to estimate and a training dataset. Beyond the probabilistic regression-based methods, density ratio estimation-based Bayesian optimization has been suggested in order to estimate a density ratio of the groups relatively close and relatively far to a global optimum. Developing this line of research further, supervised classifiers are employed to estimate a class probability for the two groups instead of a density ratio. However, the supervised classifiers used in this strategy are prone to be overconfident for known knowledge on global solution candidates. Supposing that we have access to unlabeled points, e.g., predefined fixed-size pools, we propose density ratio estimation-based Bayesian optimization with semi-supervised learning to solve this challenge. Finally, we show the empirical results of our methods and several baseline methods in two distinct scenarios with unlabeled point sampling and a fixed-size pool, and analyze the validity of our methods in diverse experiments.

Fermi operator expansion (FOE) methods are powerful alternatives to diagonalization type methods for solving Kohn-Sham density functional theory (KSDFT). One example is the pole expansion and selected inversion (PEXSI) method, which approximates the Fermi operator by rational matrix functions and reduces the computational complexity to at most quadratic scaling for solving KSDFT. Unlike diagonalization type methods, the chemical potential often cannot be directly read off from the result of a single step of evaluation of the Fermi operator. Hence multiple evaluations are needed to be sequentially performed to compute the chemical potential to ensure the correct number of electrons within a given tolerance. This hinders the performance of FOE methods in practice. In this paper we develop an efficient and robust strategy to determine the chemical potential in the context of the PEXSI method. The main idea of the new method is not to find the exact chemical potential at each self-consistent-field (SCF) iteration iteration, but to dynamically and rigorously update the upper and lower bounds for the true chemical potential, so that the chemical potential reaches its convergence along the SCF iteration. Instead of evaluating the Fermi operator for multiple times sequentially, our method uses a two-level strategy that evaluates the Fermi operators in parallel. In the regime of full parallelization, the wall clock time of each SCF iteration is always close to the time for one single evaluation of the Fermi operator, even when the initial guess is far away from the converged solution. We demonstrate the effectiveness of the new method using examples with metallic and insulating characters, as well as results from ab initio molecular dynamics.

Spatial reasoning plays a vital role in both human cognition and machine intelligence, prompting new research into language models' (LMs) capabilities in this regard. However, existing benchmarks reveal shortcomings in evaluating qualitative spatial reasoning (QSR). These benchmarks typically present oversimplified scenarios or unclear natural language descriptions, hindering effective evaluation. We present a novel benchmark for assessing QSR in LMs, which is grounded in realistic 3D simulation data, offering a series of diverse room layouts with various objects and their spatial relationships. This approach provides a more detailed and context-rich narrative for spatial reasoning evaluation, diverging from traditional, toy-task-oriented scenarios. Our benchmark encompasses a broad spectrum of qualitative spatial relationships, including topological, directional, and distance relations. These are presented with different viewing points, varied granularities, and density of relation constraints to mimic real-world complexities. A key contribution is our logic-based consistency-checking tool, which enables the assessment of multiple plausible solutions, aligning with real-world scenarios where spatial relationships are often open to interpretation. Our benchmark evaluation of advanced LMs reveals their strengths and limitations in spatial reasoning. They face difficulties with multi-hop spatial reasoning and interpreting a mix of different view descriptions, pointing to areas for future improvement.

Recovering camera poses from a set of images is a foundational task in 3D computer vision, which powers key applications such as 3D scene/object reconstructions. Classic methods often depend on feature correspondence, such as keypoints, which require the input images to have large overlap and small viewpoint changes. Such requirements present considerable challenges in scenarios with sparse views. Recent data-driven approaches aim to directly output camera poses, either through regressing the 6DoF camera poses or formulating rotation as a probability distribution. However, each approach has its limitations. On one hand, directly regressing the camera poses can be ill-posed, since it assumes a single mode, which is not true under symmetry and leads to sub-optimal solutions. On the other hand, probabilistic approaches are capable of modeling the symmetry ambiguity, yet they sample the entire space of rotation uniformly by brute-force. This leads to an inevitable trade-off between high sample density, which improves model precision, and sample efficiency that determines the runtime. In this paper, we propose ADen to unify the two frameworks by employing a generator and a discriminator: the generator is trained to output multiple hypotheses of 6DoF camera pose to represent a distribution and handle multi-mode ambiguity, and the discriminator is trained to identify the hypothesis that best explains the data. This allows ADen to combine the best of both worlds, achieving substantially higher precision as well as lower runtime than previous methods in empirical evaluations.

To generate evidence regarding the safety and efficacy of artificial intelligence (AI) enabled medical devices, AI models need to be evaluated on a diverse population of patient cases, some of which may not be readily available. We propose an evaluation approach for testing medical imaging AI models that relies on in silico imaging pipelines in which stochastic digital models of human anatomy (in object space) with and without pathology are imaged using a digital replica imaging acquisition system to generate realistic synthetic image datasets. Here, we release M-SYNTH, a dataset of cohorts with four breast fibroglandular density distributions imaged at different exposure levels using Monte Carlo x-ray simulations with the publicly available Virtual Imaging Clinical Trial for Regulatory Evaluation (VICTRE) toolkit. We utilize the synthetic dataset to analyze AI model performance and find that model performance decreases with increasing breast density and increases with higher mass density, as expected. As exposure levels decrease, AI model performance drops with the highest performance achieved at exposure levels lower than the nominal recommended dose for the breast type.

We present a systematic investigation of Multi-modal Retrieval Augmented Multi-modal Generation (M^2RAG), a novel task that enables foundation models to process multi-modal web content and generate multi-modal responses, which exhibits better information density and readability. Despite its potential impact, M^2RAG remains understudied, lacking comprehensive analysis and high-quality data resources. To address this gap, we establish a comprehensive benchmark through a rigorous data curation pipeline, and employ text-modal metrics and multi-modal metrics based on foundation models for evaluation. We further propose several strategies for foundation models to process M^2RAG effectively and construct a training set by filtering high-quality samples using designed metrics. Our extensive experiments demonstrate the reliability of our proposed metrics, a landscape of model performance within our designed strategies, and show that our fine-tuned 7B-8B models outperform the state-of-the-art GPT-4o model. Additionally, we perform fine-grained analyses across diverse domains and validate the effectiveness of our designs in data curation pipeline. All resources, including codes, datasets, and model weights, will be publicly released.

Polymers-macromolecular systems composed of repeating chemical units-constitute the molecular foundation of living organisms, while their synthetic counterparts drive transformative advances across medicine, consumer products, and energy technologies. While machine learning (ML) models have been trained on millions of quantum chemical atomistic simulations for materials and/or small molecular structures to enable efficient, accurate, and transferable predictions of chemical properties, polymers have largely not been included in prior datasets due to the computational expense of high quality electronic structure calculations on representative polymeric structures. Here, we address this shortcoming with the creation of the Open Polymers 2026 (OPoly26) dataset, which contains more than 6.57 million density functional theory (DFT) calculations on up to 360 atom clusters derived from polymeric systems, comprising over 1.2 billion total atoms. OPoly26 captures the chemical diversity that makes polymers intrinsically tunable and versatile materials, encompassing variations in monomer composition, degree of polymerization, chain architectures, and solvation environments. We show that augmenting ML model training with the OPoly26 dataset improves model performance for polymer prediction tasks. We also publicly release the OPoly26 dataset to help further the development of ML models for polymers, and more broadly, strive towards universal atomistic models.

This work aims to implement Long Short-Term Memory mixture density networks (LSTM-MDNs) for Value-at-Risk forecasting and compare their performance with established models (historical simulation, CMM, and GARCH) using a defined backtesting procedure. The focus was on the neural network's ability to capture volatility clustering and its real-world applicability. Three architectures were tested: a 2-component mixture density network, a regularized 2-component model (Arimond et al., 2020), and a 3-component mixture model, the latter being tested for the first time in Value-at-Risk forecasting. Backtesting was performed on three stock indices (FTSE 100, S&P 500, EURO STOXX 50) over two distinct two-year periods (2017-2018 as a calm period, 2021-2022 as turbulent). Model performance was assessed through unconditional coverage and independence assumption tests. The neural network's ability to handle volatility clustering was validated via correlation analysis and graphical evaluation. Results show limited success for the neural network approach. LSTM-MDNs performed poorly for 2017/2018 but outperformed benchmark models in 2021/2022. The LSTM mechanism allowed the neural network to capture volatility clustering similarly to GARCH models. However, several issues were identified: the need for proper model initialization and reliance on large datasets for effective learning. The findings suggest that while LSTM-MDNs provide adequate risk forecasts, further research and adjustments are necessary for stable performance.

Retrieval-Augmented Generation (RAG) systems face significant performance gaps when applied to technical domains requiring precise information extraction from complex documents. Current evaluation methodologies relying on document-level metrics inadequately capture token-resolution retrieval accuracy that is critical for domain-related documents. We propose a framework combining granular evaluation metrics with synthetic data generation to optimize domain-specific RAG performance. First, we introduce token-aware metrics Precision Omega and Intersection-over-Union (IoU) that quantify context preservation versus information density trade-offs inherent in technical texts. Second, we develop a reasoning model-driven pipeline using instruction-tuned LLMs (DeepSeek-R1, DeepSeek-R1 distilled variants, and Phi-4) to generate context-anchored QA pairs with discontinuous reference spans across three specialized corpora: SEC 10-K filings (finance), biomedical abstracts (PubMed), and APT threat reports (cybersecurity). Our empirical analysis reveals critical insights: smaller chunks (less than 10 tokens) improve precision by 31-42% (IoU = 0.071 vs. baseline 0.053) at recall costs (-18%), while domain-specific embedding strategies yield 22% variance in optimal chunk sizing (5-20 tokens). The DeepSeek-R1-Distill-Qwen-32B model demonstrates superior concept alignment (+14% mean IoU over alternatives), though no configuration universally dominates. Financial texts favor larger chunks for risk factor coverage (Recall = 0.81 at size = 20), whereas cybersecurity content benefits from atomic segmentation, Precision Omega = 0.28 at size = 5. Our code is available on https://github.com/aryan-jadon/Synthetic-Data-Generation-and-Evaluation-using-Reasoning-Model

Large language models (LLMs) now perform strongly on many public math suites, yet frontier separation within mathematics increasingly suffers from ceiling effects. We present two complementary benchmarks: SKYLENAGE-ReasoningMATH, a 100-item, structure-aware diagnostic set with per-item metadata on length, numeric density, and symbolic complexity; and SKYLENAGE-MATH, a 150-item contest-style suite spanning four stages from high school to doctoral under a seven-subject taxonomy. We evaluate fifteen contemporary LLM variants under a single setup and analyze subject x model and grade x model performance. On the contest suite, the strongest model reaches 44% while the runner-up reaches 37%; accuracy declines from high school to doctoral, and top systems exhibit a doctoral-to-high-school retention near 79%. On the reasoning set, the best model attains 81% overall, and hardest-slice results reveal clear robustness gaps between leaders and the mid-tier. In summary, we release SKYLENAGE-ReasoningMATH and report aggregate results for SKYLENAGE-MATH; together, SKYLENAGE provides a hard, reasoning-centered and broadly covering math benchmark with calibrated difficulty and rich metadata, serving as a reference benchmark for future evaluations of mathematical reasoning.

Machine learning (ML) models hold the promise of transforming atomic simulations by delivering quantum chemical accuracy at a fraction of the computational cost. Realization of this potential would enable high-throughout, high-accuracy molecular screening campaigns to explore vast regions of chemical space and facilitate ab initio simulations at sizes and time scales that were previously inaccessible. However, a fundamental challenge to creating ML models that perform well across molecular chemistry is the lack of comprehensive data for training. Despite substantial efforts in data generation, no large-scale molecular dataset exists that combines broad chemical diversity with a high level of accuracy. To address this gap, Meta FAIR introduces Open Molecules 2025 (OMol25), a large-scale dataset composed of more than 100 million density functional theory (DFT) calculations at the omegaB97M-V/def2-TZVPD level of theory, representing billions of CPU core-hours of compute. OMol25 uniquely blends elemental, chemical, and structural diversity including: 83 elements, a wide-range of intra- and intermolecular interactions, explicit solvation, variable charge/spin, conformers, and reactive structures. There are ~83M unique molecular systems in OMol25 covering small molecules, biomolecules, metal complexes, and electrolytes, including structures obtained from existing datasets. OMol25 also greatly expands on the size of systems typically included in DFT datasets, with systems of up to 350 atoms. In addition to the public release of the data, we provide baseline models and a comprehensive set of model evaluations to encourage community engagement in developing the next-generation ML models for molecular chemistry.

Most vehicle predictive maintenance systems rely exclusively on internal diagnostic signals and are validated on deterministic synthetic data, limiting the credibility of reported metrics. This paper presents a simulation-validated proof-of-concept framework for V2X-augmented predictive maintenance, integrating on-board sensor streams with external contextual signals -- road quality, weather, traffic density, and driver behaviour -- acquired via V2X communication and third-party APIs, with inference at the vehicle edge. Field validation on instrumented vehicles is identified as the required next step. Three experiments address common shortcomings of prior work. A feature group ablation study shows that V2X contextual features contribute a 2.6-point F1 gain, with full context removal reducing macro F1 from 0.855 to 0.807. On the AI4I 2020 real-world industrial failure dataset (10,000 samples, five failure modes), LightGBM achieves AUC-ROC of 0.973 under 5-fold stratified CV with SMOTE confined to training folds. A noise sensitivity analysis shows macro F1 remains above 0.88 under low noise and degrades to 0.74 under very high noise. SHAP analysis confirms that V2X and engineered interaction features rank among the top 15 predictors. Edge inference is estimated to reduce latency from 3.5s to under 1.0s versus cloud-only processing.

E-commerce short videos represent a high-revenue segment of the online video industry characterized by a goal-driven format and dense multi-modal signals. Current models often struggle with these videos because existing benchmarks focus primarily on general-purpose tasks and neglect the reasoning of commercial intent. In this work, we first propose a multi-modal information density assessment framework to quantify the complexity of this domain. Our evaluation reveals that e-commerce content exhibits substantially higher density across visual, audio, and textual modalities compared to mainstream datasets, establishing a more challenging frontier for video understanding. To address this gap, we introduce E-commerce Video Ads Benchmark (E-VAds), which is the first benchmark specifically designed for e-commerce short video understanding. We curated 3,961 high-quality videos from Taobao covering a wide range of product categories and used a multi-agent system to generate 19,785 open-ended Q&A pairs. These questions are organized into two primary dimensions, namely Perception and Cognition and Reasoning, which consist of five distinct tasks. Finally, we develop E-VAds-R1, an RL-based reasoning model featuring a multi-grained reward design called MG-GRPO. This strategy provides smooth guidance for early exploration while creating a non-linear incentive for expert-level precision. Experimental results demonstrate that E-VAds-R1 achieves a 109.2% performance gain in commercial intent reasoning with only a few hundred training samples.

Declaration of Performance (DoP) documents, mandated by EU regulation, specify characteristics of construction products, such as fire resistance and insulation. While this information is essential for quality control and reducing carbon footprints, it is not easily machine readable. Despite content requirements, DoPs exhibit significant variation in layout, schema, and format, further complicated by their multilingual nature. In this work, we propose DoP Key Information Extraction (KIE) and Question Answering (QA) as new NLP challenges. To address this challenge, we design a domain-specific AgenticIE system based on a planner-executor-corresponder pattern. For evaluation, we introduce a high-density, expert-annotated dataset of complex, multi-page regulatory documents in English and German. Unlike standard IE datasets (e.g., FUNSD, CORD) with sparse annotations, our dataset contains over 15K annotated entities, averaging over 190 annotations per document. Our agentic system outperforms static and multimodal LLM baselines, achieving Exact Match (EM) scores of 0.396 vs. 0.342 (GPT-4o, +16%) and 0.314 (GPT-4o-V, +26%) across the KIE and QA tasks. Our experimental analysis validates the benefits of the agentic system, as well as the challenging nature of our new DoP dataset.

Devising indicative evaluation metrics for the image generation task remains an open problem. The most widely used metric for measuring the similarity between real and generated images has been the Fr\'echet Inception Distance (FID) score. Because it does not differentiate the fidelity and diversity aspects of the generated images, recent papers have introduced variants of precision and recall metrics to diagnose those properties separately. In this paper, we show that even the latest version of the precision and recall metrics are not reliable yet. For example, they fail to detect the match between two identical distributions, they are not robust against outliers, and the evaluation hyperparameters are selected arbitrarily. We propose density and coverage metrics that solve the above issues. We analytically and experimentally show that density and coverage provide more interpretable and reliable signals for practitioners than the existing metrics. Code: https://github.com/clovaai/generative-evaluation-prdc.

Reinforcement learning with verifiable rewards (RLVR) optimizes LLMs using sparse verifiable final-answer rewards. This sparse anchor reliably verifies whether a trajectory succeeds but provides no direct feedback on the reasoning path that produced it. Before success, prerequisite progress on hard problems receives no reward signal; after success, outcome rewards cannot distinguish well-organized correct trajectories from redundant or locally flawed ones. We introduce SCOPE-RL (Scaffolded Chain Optimization with Process Efficiency), a two-stage framework that densifies this anchor while retaining the GRPO update: Adaptive Scaffolded RL adds prefix-decomposed verifiable rewards on answer-hidden sub-question chains before success, and Quality-Aware Process RL applies correctness-gated process-shape rewards to refine correct trajectories after success. An expert-validated Step-Quality Evaluation Protocol evaluates useful-step density, error localization, and token efficiency beyond final-answer accuracy. On Qwen3-8B-Instruct trained on DAPO-Math and Big-Math, SCOPE-RL improves average accuracy by up to 11.2 pp and reduces reasoning tokens by up to 27.1% over outcome-only GRPO; the gains hold under GSPO and on Qwen3-0.6B-Instruct, indicating that reward-signal densification is complementary to policy-update-level RLVR advances. Code and data are available at https://github.com/tokencraft-lab/SCOPE-RL.

Deep learning has advanced two fundamentally different paradigms for instance segmentation: specialized models optimized through task-specific fine-tuning and generalist foundation models capable of zero-shot segmentation. This work presents a comprehensive comparison between SAM3 (Segment Anything Model, also called SAMv3) operating in zero-shot mode and three variants of Ultralytics YOLO11 (nano, medium, and large) fine-tuned for instance segmentation. The evaluation is conducted on the MinneApple dataset, a dense benchmark comprising 670 orchard images with 28,179 annotated apple instances, enabling rigorous validation of model behavior under high object density and occlusion. Our analysis shows IoU choices can inflate performance gaps by up to 30%. At the appropriate IoU = 0.15 threshold, YOLO models achieve 68.9%, 72.2%, and 71.9% F1, while SAM3 reaches 59.8% in pure zero-shot mode. However, YOLO exhibits steep degradation 48-50 points across IoU ranges whereas SAM3 drops only 4 points, revealing 12 times superior boundary stability of SAM3. This highlights the strength of SAMv3 in mask precision versus specialization in detection completeness of YOLO11. We provide open-source code, evaluation pipelines, and methodological recommendations, contributing to a deeper understanding of when specialized fine-tuned models or generalist foundation models are preferable for dense instance segmentation tasks. This project repository is available on GitHub as https://github.com/Applied-AI-Research-Lab/Segment-Anything-Model-SAM3-Zero-Shot-Segmentation-Against-Fine-Tuned-YOLO-Detectors

The field of Explainable AI (XAI) is seeking to shed light on the inner workings of complex AI models and uncover the rationale behind their decisions. One of the models gaining attention are probabilistic circuits (PCs), which are a general and unified framework for tractable probabilistic models that support efficient computation of various probabilistic queries. Probabilistic circuits guarantee inference that is polynomial in the size of the circuit. In this paper, we improve the explainability of probabilistic circuits by computing a comprehensible, readable logical theory that covers the high-density regions generated by a PC. To achieve this, pruning approaches based on generative significance are used in a new method called PUTPUT (Probabilistic circuit Understanding Through Pruning Underlying logical Theories). The method is applied to a real world use case where music playlists are automatically generated and expressed as readable (database) queries. Evaluation shows that this approach can effectively produce a comprehensible logical theory that describes the high-density regions of a PC and outperforms state of the art methods when exploring the performance-comprehensibility trade-off.

As large language model (LLM) inference demands ever-greater resources, there is a rapid growing trend of using low-bit weights to shrink memory usage and boost inference efficiency. However, these low-bit LLMs introduce the need for mixed-precision matrix multiplication (mpGEMM), which is a crucial yet under-explored operation that involves multiplying lower-precision weights with higher-precision activations. Unfortunately, current hardware does not natively support mpGEMM, resulting in indirect and inefficient dequantization-based implementations. To address the mpGEMM requirements in low-bit LLMs, we explored the lookup table (LUT)-based approach for mpGEMM. However, a conventional LUT implementation falls short of its potential. To fully harness the power of LUT-based mpGEMM, we introduce LUT Tensor Core, a software-hardware co-design optimized for low-bit LLM inference. Specifically, we introduce software-based operator fusion and table symmetrization techniques to optimize table precompute and table storage, respectively. Then, LUT Tensor Core proposes the hardware design featuring an elongated tiling shape design to enhance table reuse and a bit-serial design to support various precision combinations in mpGEMM. Moreover, we design an end-to-end compilation stack with new instructions for LUT-based mpGEMM, enabling efficient LLM compilation and optimizations. The evaluation on low-bit LLMs (e.g., BitNet, LLAMA) shows that LUT Tensor Core achieves more than a magnitude of improvements on both compute density and energy efficiency.

Most scientific materials compress reasoning, presenting conclusions while omitting the derivational chains that justify them. This compression hinders verification by lacking explicit, step-wise justifications and inhibits cross-domain links by collapsing the very pathways that establish the logical and causal connections between concepts. We introduce a scalable framework that decompresses scientific reasoning, constructing a verifiable Long Chain-of-Thought (LCoT) knowledge base and projecting it into an emergent encyclopedia, SciencePedia. Our pipeline operationalizes an endpoint-driven, reductionist strategy: a Socratic agent, guided by a curriculum of around 200 courses, generates approximately 3 million first-principles questions. To ensure high fidelity, multiple independent solver models generate LCoTs, which are then rigorously filtered by prompt sanitization and cross-model answer consensus, retaining only those with verifiable endpoints. This verified corpus powers the Brainstorm Search Engine, which performs inverse knowledge search -- retrieving diverse, first-principles derivations that culminate in a target concept. This engine, in turn, feeds the Plato synthesizer, which narrates these verified chains into coherent articles. The initial SciencePedia comprises approximately 200,000 fine-grained entries spanning mathematics, physics, chemistry, biology, engineering, and computation. In evaluations across six disciplines, Plato-synthesized articles (conditioned on retrieved LCoTs) exhibit substantially higher knowledge-point density and significantly lower factual error rates than an equally-prompted baseline without retrieval (as judged by an external LLM). Built on this verifiable LCoT knowledge base, this reasoning-centric approach enables trustworthy, cross-domain scientific synthesis at scale and establishes the foundation for an ever-expanding encyclopedia.

Multimodal LLMs are increasingly deployed as perceptual backbones for autonomous agents in 3D environments, from robotics to virtual worlds. These applications require agents to perceive rapid state changes, attribute actions to the correct entities, and reason about concurrent multi-agent behaviors from a first-person perspective, capabilities that existing benchmarks do not adequately evaluate. We introduce GameplayQA, a framework for evaluating agentic-centric perception and reasoning through video understanding. Specifically, we densely annotate multiplayer 3D gameplay videos at 1.22 labels/second, with time-synced, concurrent captions of states, actions, and events structured around a triadic system of Self, Other Agents, and the World, a natural decomposition for multi-agent environments. From these annotations, we refined 2.4K diagnostic QA pairs organized into three levels of cognitive complexity, accompanied by a structured distractor taxonomy that enables fine-grained analysis of where models hallucinate. Evaluation of frontier MLLMs reveals a substantial gap from human performance, with common failures in temporal and cross-video grounding, agent-role attribution, and handling the decision density of the game. We hope GameplayQA stimulates future research at the intersection of embodied AI, agentic perception, and world modeling.

Massive unstructured multimodal streams suffer from high "data entropy," impeding both efficient human knowledge acquisition and high-quality AI post-training. Existing passive annotation paradigms, heavily reliant on heuristic rules or general VLMs, are costly, monotonous, and fail to unlock the deep procedural logic embedded in raw data. We elevate data processing to a learnable capability, proposing a paradigm shift towards Agentic Data Tailoring, which actively refining and structuring data to align with diverse user and downstream intents. To overcome the data scarcity bottleneck in training such high-order capabilities, we design a two-stage pipeline grounding generative semantic synthesis in deterministic Factual Anchors, yielding a large-scale dataset spanning five core physical and digital domains. Building upon this, DataClaw_0-9B model synergizes Supervised Fine-Tuning (SFT) with Group Relative Policy Optimization (GRPO), achieving robust alignment with complex refinement and tailoring intents. To systematically quantify this capability, we construct DataClaw_0-val, the first benchmark dedicated to data refinement. Crucially, we adopt downstream post-training as the ultimate validation touchstone. Evaluations on video generation, real-world VQA, and GUI navigation confirm that DataClaw_0 delivers high-information-density tailored data, facilitating efficient model adaptation to new tasks under limited training data regimes. Project page: https://czjdsg.github.io/MakeAnyData

This work introduces composed image retrieval to remote sensing. It allows to query a large image archive by image examples alternated by a textual description, enriching the descriptive power over unimodal queries, either visual or textual. Various attributes can be modified by the textual part, such as shape, color, or context. A novel method fusing image-to-image and text-to-image similarity is introduced. We demonstrate that a vision-language model possesses sufficient descriptive power and no further learning step or training data are necessary. We present a new evaluation benchmark focused on color, context, density, existence, quantity, and shape modifications. Our work not only sets the state-of-the-art for this task, but also serves as a foundational step in addressing a gap in the field of remote sensing image retrieval. Code at: https://github.com/billpsomas/rscir

Spontaneous speech emotion data usually contain perceptual grades where graders assign emotion score after listening to the speech files. Such perceptual grades introduce uncertainty in labels due to grader opinion variation. Grader variation is addressed by using consensus grades as groundtruth, where the emotion with the highest vote is selected. Consensus grades fail to consider ambiguous instances where a speech sample may contain multiple emotions, as captured through grader opinion uncertainty. We demonstrate that using the probability density function of the emotion grades as targets instead of the commonly used consensus grades, provide better performance on benchmark evaluation sets compared to results reported in the literature. We show that a saliency driven foundation model (FM) representation selection helps to train a state-of-the-art speech emotion model for both dimensional and categorical emotion recognition. Comparing representations obtained from different FMs, we observed that focusing on overall test-set performance can be deceiving, as it fails to reveal the models generalization capacity across speakers and gender. We demonstrate that performance evaluation across multiple test-sets and performance analysis across gender and speakers are useful in assessing usefulness of emotion models. Finally, we demonstrate that label uncertainty and data-skew pose a challenge to model evaluation, where instead of using the best hypothesis, it is useful to consider the 2- or 3-best hypotheses.

The training of large language models (LLMs) is expensive. In this paper, we study data-efficient approaches for pre-training LLMs, i.e., techniques that aim to optimize the Pareto frontier of model quality and training resource/data consumption. We seek to understand the tradeoffs associated with data selection routines based on (i) expensive-to-compute data-quality estimates, and (ii) maximization of coverage and diversity-based measures in the feature space. Our first technique, Ask-LLM, leverages the zero-shot reasoning capabilities of instruction-tuned LLMs to directly assess the quality of a training example. To target coverage, we propose Density sampling, which models the data distribution to select a diverse sample. In our comparison of 19 samplers, involving hundreds of evaluation tasks and pre-training runs, we find that Ask-LLM and Density are the best methods in their respective categories. Coverage sampling can recover the performance of the full data, while models trained on Ask-LLM data consistently outperform full-data training -- even when we reject 90% of the original dataset, while converging up to 70% faster.

We present a faster algorithm to generate a warm start for sampling an arbitrary logconcave density specified by an evaluation oracle, leading to the first sub-cubic sampling algorithms for inputs in (near-)isotropic position. A long line of prior work incurred a warm-start penalty of at least linear in the dimension, hitting a cubic barrier, even for the special case of uniform sampling from convex bodies. Our improvement relies on two key ingredients of independent interest. (1) We show how to sample given a warm start in weaker notions of distance, in particular q-R\'enyi divergence for q=mathcal{O}(1), whereas previous analyses required stringent infty-R\'enyi divergence (with the exception of Hit-and-Run, whose known mixing time is higher). This marks the first improvement in the required warmness since Lov\'asz and Simonovits (1991). (2) We refine and generalize the log-Sobolev inequality of Lee and Vempala (2018), originally established for isotropic logconcave distributions in terms of the diameter of the support, to logconcave distributions in terms of a geometric average of the support diameter and the largest eigenvalue of the covariance matrix.

We present a new generalizable NeRF method that is able to directly generalize to new unseen scenarios and perform novel view synthesis with as few as two source views. The key to our approach lies in the explicitly modeled correspondence matching information, so as to provide the geometry prior to the prediction of NeRF color and density for volume rendering. The explicit correspondence matching is quantified with the cosine similarity between image features sampled at the 2D projections of a 3D point on different views, which is able to provide reliable cues about the surface geometry. Unlike previous methods where image features are extracted independently for each view, we consider modeling the cross-view interactions via Transformer cross-attention, which greatly improves the feature matching quality. Our method achieves state-of-the-art results on different evaluation settings, with the experiments showing a strong correlation between our learned cosine feature similarity and volume density, demonstrating the effectiveness and superiority of our proposed method. Code is at https://github.com/donydchen/matchnerf

Catalyst discovery and optimization is key to solving many societal and energy challenges including solar fuels synthesis, long-term energy storage, and renewable fertilizer production. Despite considerable effort by the catalysis community to apply machine learning models to the computational catalyst discovery process, it remains an open challenge to build models that can generalize across both elemental compositions of surfaces and adsorbate identity/configurations, perhaps because datasets have been smaller in catalysis than related fields. To address this we developed the OC20 dataset, consisting of 1,281,040 Density Functional Theory (DFT) relaxations (~264,890,000 single point evaluations) across a wide swath of materials, surfaces, and adsorbates (nitrogen, carbon, and oxygen chemistries). We supplemented this dataset with randomly perturbed structures, short timescale molecular dynamics, and electronic structure analyses. The dataset comprises three central tasks indicative of day-to-day catalyst modeling and comes with pre-defined train/validation/test splits to facilitate direct comparisons with future model development efforts. We applied three state-of-the-art graph neural network models (CGCNN, SchNet, Dimenet++) to each of these tasks as baseline demonstrations for the community to build on. In almost every task, no upper limit on model size was identified, suggesting that even larger models are likely to improve on initial results. The dataset and baseline models are both provided as open resources, as well as a public leader board to encourage community contributions to solve these important tasks.

Large Language Models (LLMs) have emerged as a milestone in artificial intelligence, and their performance can improve as the model size increases. However, this scaling brings great challenges to training and inference efficiency, particularly for deploying LLMs in resource-constrained environments, and the scaling trend is becoming increasingly unsustainable. This paper introduces the concept of ``capacity density'' as a new metric to evaluate the quality of the LLMs across different scales and describes the trend of LLMs in terms of both effectiveness and efficiency. To calculate the capacity density of a given target LLM, we first introduce a set of reference models and develop a scaling law to predict the downstream performance of these reference models based on their parameter sizes. We then define the effective parameter size of the target LLM as the parameter size required by a reference model to achieve equivalent performance, and formalize the capacity density as the ratio of the effective parameter size to the actual parameter size of the target LLM. Capacity density provides a unified framework for assessing both model effectiveness and efficiency. Our further analysis of recent open-source base LLMs reveals an empirical law (the densing law)that the capacity density of LLMs grows exponentially over time. More specifically, using some widely used benchmarks for evaluation, the capacity density of LLMs doubles approximately every three months. The law provides new perspectives to guide future LLM development, emphasizing the importance of improving capacity density to achieve optimal results with minimal computational overhead.

Generating 3D images of complex objects conditionally from a few 2D views is a difficult synthesis problem, compounded by issues such as domain gap and geometric misalignment. For instance, a unified framework such as Generative Adversarial Networks cannot achieve this unless they explicitly define both a domain-invariant and geometric-invariant joint latent distribution, whereas Neural Radiance Fields are generally unable to handle both issues as they optimize at the pixel level. By contrast, we propose a simple and novel 2D to 3D synthesis approach based on conditional diffusion with vector-quantized codes. Operating in an information-rich code space enables high-resolution 3D synthesis via full-coverage attention across the views. Specifically, we generate the 3D codes (e.g. for CT images) conditional on previously generated 3D codes and the entire codebook of two 2D views (e.g. 2D X-rays). Qualitative and quantitative results demonstrate state-of-the-art performance over specialized methods across varied evaluation criteria, including fidelity metrics such as density, coverage, and distortion metrics for two complex volumetric imagery datasets from in real-world scenarios.

Urine sediment examination (USE) is one of the main tests used in the evaluation of diseases such as kidney, urinary, metabolic, and diabetes and to determine the density and number of various cells in the urine. USE's manual microscopy is a labor-intensive and time-consuming, imprecise, subjective process. Recently, automatic analysis of urine sediment has become inevitable in the medical field. In this study, we propose a dataset that can be used by artificial intelligence techniques to automatically identify particles in urine sediment images. The data set consists of 8509 particle images obtained by examining the particles in the urine sediment obtained from 409 patients from the Biochemistry Clinics of Elazig Fethi Sekin Central Hospital. Particle images are collected in 8 classes in total and these are Erythrocyte, Leukocyte, Epithelial, Bacteria, Yeast, Cylinders, Crystals, and others (sperm, etc.).

Existing LLM-as-a-Judge systems suffer from three fundamental limitations: limited adaptivity to task- and domain-specific evaluation criteria, systematic biases driven by non-semantic cues such as position, length, format, and model provenance, and evaluation inconsistency that leads to contradictory judgments across different evaluation modes (e.g., pointwise versus pairwise). To address these issues, we propose FairJudge, an adaptive, debiased, and consistent LLM-as-a-Judge. Unlike prior approaches that treat the judge as a static evaluator, FairJudge models judging behavior itself as a learnable and regularized policy. From a data-centric perspective, we construct a high-information-density judging dataset that explicitly injects supervision signals aligned with evaluation behavior. Building on this dataset, we adopt a curriculum-style SFT-DPO-GRPO training paradigm that progressively aligns rubric adherence, bias mitigation, and cross-mode consistency, while avoiding catastrophic forgetting. Experimental results on multiple internal and public benchmarks show that FairJudge consistently improves agreement and F1, reduces non-semantic biases, and outperforms substantially larger instruction-tuned LLMs. All resources will be publicly released after acceptance to facilitate future research.

We propose a goodness-of-fit measure for probability densities modeling observations with varying dimensionality, such as text documents of differing lengths or variable-length sequences. The proposed measure is an instance of the kernel Stein discrepancy (KSD), which has been used to construct goodness-of-fit tests for unnormalized densities. The KSD is defined by its Stein operator: current operators used in testing apply to fixed-dimensional spaces. As our main contribution, we extend the KSD to the variable-dimension setting by identifying appropriate Stein operators, and propose a novel KSD goodness-of-fit test. As with the previous variants, the proposed KSD does not require the density to be normalized, allowing the evaluation of a large class of models. Our test is shown to perform well in practice on discrete sequential data benchmarks.

Localizing individuals in crowds is more in accordance with the practical demands of subsequent high-level crowd analysis tasks than simply counting. However, existing localization based methods relying on intermediate representations (i.e., density maps or pseudo boxes) serving as learning targets are counter-intuitive and error-prone. In this paper, we propose a purely point-based framework for joint crowd counting and individual localization. For this framework, instead of merely reporting the absolute counting error at image level, we propose a new metric, called density Normalized Average Precision (nAP), to provide more comprehensive and more precise performance evaluation. Moreover, we design an intuitive solution under this framework, which is called Point to Point Network (P2PNet). P2PNet discards superfluous steps and directly predicts a set of point proposals to represent heads in an image, being consistent with the human annotation results. By thorough analysis, we reveal the key step towards implementing such a novel idea is to assign optimal learning targets for these proposals. Therefore, we propose to conduct this crucial association in an one-to-one matching manner using the Hungarian algorithm. The P2PNet not only significantly surpasses state-of-the-art methods on popular counting benchmarks, but also achieves promising localization accuracy. The codes will be available at: https://github.com/TencentYoutuResearch/CrowdCounting-P2PNet.

Vision-language models (VLMs) show great promise for 3D scene understanding but are mainly applied to indoor spaces or autonomous driving, focusing on low-level tasks like segmentation. This work expands their use to urban-scale environments by leveraging 3D reconstructions from multi-view aerial imagery. We propose OpenCity3D, an approach that addresses high-level tasks, such as population density estimation, building age classification, property price prediction, crime rate assessment, and noise pollution evaluation. Our findings highlight OpenCity3D's impressive zero-shot and few-shot capabilities, showcasing adaptability to new contexts. This research establishes a new paradigm for language-driven urban analytics, enabling applications in planning, policy, and environmental monitoring. See our project page: opencity3d.github.io

Without writing a single line of code by a human, an example Monte Carlo simulation based application for stochastic dependence modeling with copulas is developed using a state-of-the-art large language model (LLM) fine-tuned for conversations. This includes interaction with ChatGPT in natural language and using mathematical formalism, which, under careful supervision by a human-expert, led to producing a working code in MATLAB, Python and R for sampling from a given copula model, evaluation of the model's density, performing maximum likelihood estimation, optimizing the code for parallel computing for CPUs as well as for GPUs, and visualization of the computed results. In contrast to other emerging studies that assess the accuracy of LLMs like ChatGPT on tasks from a selected area, this work rather investigates ways how to achieve a successful solution of a standard statistical task in a collaboration of a human-expert and artificial intelligence (AI). Particularly, through careful prompt engineering, we separate successful solutions generated by ChatGPT from unsuccessful ones, resulting in a comprehensive list of related pros and cons. It is demonstrated that if the typical pitfalls are avoided, we can substantially benefit from collaborating with an AI partner. For example, we show that if ChatGPT is not able to provide a correct solution due to a lack of or incorrect knowledge, the human-expert can feed it with the correct knowledge, e.g., in the form of mathematical theorems and formulas, and make it to apply the gained knowledge in order to provide a solution that is correct. Such ability presents an attractive opportunity to achieve a programmed solution even for users with rather limited knowledge of programming techniques.

In this research. we analyze the potential of Feature Density (HD) as a way to comparatively estimate machine learning (ML) classifier performance prior to training. The goal of the study is to aid in solving the problem of resource-intensive training of ML models which is becoming a serious issue due to continuously increasing dataset sizes and the ever rising popularity of Deep Neural Networks (DNN). The issue of constantly increasing demands for more powerful computational resources is also affecting the environment, as training large-scale ML models are causing alarmingly-growing amounts of CO2, emissions. Our approach 1s to optimize the resource-intensive training of ML models for Natural Language Processing to reduce the number of required experiments iterations. We expand on previous attempts on improving classifier training efficiency with FD while also providing an insight to the effectiveness of various linguistically-backed feature preprocessing methods for dialog classification, specifically cyberbullying detection.

Breast density estimation is one of the key tasks in recognizing individuals predisposed to breast cancer. It is often challenging because of low contrast and fluctuations in mammograms' fatty tissue background. Most of the time, the breast density is estimated manually where a radiologist assigns one of the four density categories decided by the Breast Imaging and Reporting Data Systems (BI-RADS). There have been efforts in the direction of automating a breast density classification pipeline. Breast density estimation is one of the key tasks performed during a screening exam. Dense breasts are more susceptible to breast cancer. The density estimation is challenging because of low contrast and fluctuations in mammograms' fatty tissue background. Traditional mammograms are being replaced by tomosynthesis and its other low radiation dose variants (for example Hologic' Intelligent 2D and C-View). Because of the low-dose requirement, increasingly more screening centers are favoring the Intelligent 2D view and C-View. Deep-learning studies for breast density estimation use only a single modality for training a neural network. However, doing so restricts the number of images in the dataset. In this paper, we show that a neural network trained on all the modalities at once performs better than a neural network trained on any single modality. We discuss these results using the area under the receiver operator characteristics curves.

We present TraDE, a self-attention-based architecture for auto-regressive density estimation with continuous and discrete valued data. Our model is trained using a penalized maximum likelihood objective, which ensures that samples from the density estimate resemble the training data distribution. The use of self-attention means that the model need not retain conditional sufficient statistics during the auto-regressive process beyond what is needed for each covariate. On standard tabular and image data benchmarks, TraDE produces significantly better density estimates than existing approaches such as normalizing flow estimators and recurrent auto-regressive models. However log-likelihood on held-out data only partially reflects how useful these estimates are in real-world applications. In order to systematically evaluate density estimators, we present a suite of tasks such as regression using generated samples, out-of-distribution detection, and robustness to noise in the training data and demonstrate that TraDE works well in these scenarios.

While previous distribution shift detection approaches can identify if a shift has occurred, these approaches cannot localize which specific features have caused a distribution shift -- a critical step in diagnosing or fixing any underlying issue. For example, in military sensor networks, users will want to detect when one or more of the sensors has been compromised, and critically, they will want to know which specific sensors might be compromised. Thus, we first define a formalization of this problem as multiple conditional distribution hypothesis tests and propose both non-parametric and parametric statistical tests. For both efficiency and flexibility, we then propose to use a test statistic based on the density model score function (i.e. gradient with respect to the input) -- which can easily compute test statistics for all dimensions in a single forward and backward pass. Any density model could be used for computing the necessary statistics including deep density models such as normalizing flows or autoregressive models. We additionally develop methods for identifying when and where a shift occurs in multivariate time-series data and show results for multiple scenarios using realistic attack models on both simulated and real world data.

A deep understanding of the physical world is a central goal for embodied AI and realistic simulation. While current models excel at capturing an object's surface geometry and appearance, they largely neglect its internal physical properties. This omission is critical, as properties like volumetric density are fundamental for predicting an object's center of mass, stability, and interaction dynamics in applications ranging from robotic manipulation to physical simulation. The primary bottleneck has been the absence of large-scale, real-world data. To bridge this gap, we introduce XDen-1K, the first large-scale, multi-modal dataset designed for real-world physical property estimation, with a particular focus on volumetric density. The core of this dataset consists of 1,000 real-world objects across 148 categories, for which we provide comprehensive multi-modal data, including a high-resolution 3D geometric model with part-level annotations and a corresponding set of real-world biplanar X-ray scans. Building upon this data, we introduce a novel optimization framework that recovers a high-fidelity volumetric density field of each object from its sparse X-ray views. To demonstrate its practical value, we add X-ray images as a conditioning signal to an existing segmentation network and perform volumetric segmentation. Furthermore, we conduct experiments on downstream robotics tasks. The results show that leveraging the dataset can effectively improve the accuracy of center-of-mass estimation and the success rate of robotic manipulation. We believe XDen-1K will serve as a foundational resource and a challenging new benchmark, catalyzing future research in physically grounded visual inference and embodied AI.

Identifying Out-of-distribution (OOD) data is becoming increasingly critical as the real-world applications of deep learning methods expand. Post-hoc methods modify softmax scores fine-tuned on outlier data or leverage intermediate feature layers to identify distinctive patterns between In-Distribution (ID) and OOD samples. Other methods focus on employing diverse OOD samples to learn discrepancies between ID and OOD. These techniques, however, are typically dependent on the quality of the outlier samples assumed. Density-based methods explicitly model class-conditioned distributions but this requires long training time or retraining the classifier. To tackle these issues, we introduce FlowCon, a new density-based OOD detection technique. Our main innovation lies in efficiently combining the properties of normalizing flow with supervised contrastive learning, ensuring robust representation learning with tractable density estimation. Empirical evaluation shows the enhanced performance of our method across common vision datasets such as CIFAR-10 and CIFAR-100 pretrained on ResNet18 and WideResNet classifiers. We also perform quantitative analysis using likelihood plots and qualitative visualization using UMAP embeddings and demonstrate the robustness of the proposed method under various OOD contexts. Code will be open-sourced post decision.

The theories of offline and online reinforcement learning, despite having evolved in parallel, have begun to show signs of the possibility for a unification, with algorithms and analysis techniques for one setting often having natural counterparts in the other. However, the notion of density ratio modeling, an emerging paradigm in offline RL, has been largely absent from online RL, perhaps for good reason: the very existence and boundedness of density ratios relies on access to an exploratory dataset with good coverage, but the core challenge in online RL is to collect such a dataset without having one to start. In this work we show -- perhaps surprisingly -- that density ratio-based algorithms have online counterparts. Assuming only the existence of an exploratory distribution with good coverage, a structural condition known as coverability (Xie et al., 2023), we give a new algorithm (GLOW) that uses density ratio realizability and value function realizability to perform sample-efficient online exploration. GLOW addresses unbounded density ratios via careful use of truncation, and combines this with optimism to guide exploration. GLOW is computationally inefficient; we complement it with a more efficient counterpart, HyGLOW, for the Hybrid RL setting (Song et al., 2022) wherein online RL is augmented with additional offline data. HyGLOW is derived as a special case of a more general meta-algorithm that provides a provable black-box reduction from hybrid RL to offline RL, which may be of independent interest.

Neural volume rendering became increasingly popular recently due to its success in synthesizing novel views of a scene from a sparse set of input images. So far, the geometry learned by neural volume rendering techniques was modeled using a generic density function. Furthermore, the geometry itself was extracted using an arbitrary level set of the density function leading to a noisy, often low fidelity reconstruction. The goal of this paper is to improve geometry representation and reconstruction in neural volume rendering. We achieve that by modeling the volume density as a function of the geometry. This is in contrast to previous work modeling the geometry as a function of the volume density. In more detail, we define the volume density function as Laplace's cumulative distribution function (CDF) applied to a signed distance function (SDF) representation. This simple density representation has three benefits: (i) it provides a useful inductive bias to the geometry learned in the neural volume rendering process; (ii) it facilitates a bound on the opacity approximation error, leading to an accurate sampling of the viewing ray. Accurate sampling is important to provide a precise coupling of geometry and radiance; and (iii) it allows efficient unsupervised disentanglement of shape and appearance in volume rendering. Applying this new density representation to challenging scene multiview datasets produced high quality geometry reconstructions, outperforming relevant baselines. Furthermore, switching shape and appearance between scenes is possible due to the disentanglement of the two.

Albeit worryingly underrated in the recent literature on machine learning in general (and, on deep learning in particular), multivariate density estimation is a fundamental task in many applications, at least implicitly, and still an open issue. With a few exceptions, deep neural networks (DNNs) have seldom been applied to density estimation, mostly due to the unsupervised nature of the estimation task, and (especially) due to the need for constrained training algorithms that ended up realizing proper probabilistic models that satisfy Kolmogorov's axioms. Moreover, in spite of the well-known improvement in terms of modeling capabilities yielded by mixture models over plain single-density statistical estimators, no proper mixtures of multivariate DNN-based component densities have been investigated so far. The paper fills this gap by extending our previous work on Neural Mixture Densities (NMMs) to multivariate DNN mixtures. A maximum-likelihood (ML) algorithm for estimating Deep NMMs (DNMMs) is handed out, which satisfies numerically a combination of hard and soft constraints aimed at ensuring satisfaction of Kolmogorov's axioms. The class of probability density functions that can be modeled to any degree of precision via DNMMs is formally defined. A procedure for the automatic selection of the DNMM architecture, as well as of the hyperparameters for its ML training algorithm, is presented (exploiting the probabilistic nature of the DNMM). Experimental results on univariate and multivariate data are reported on, corroborating the effectiveness of the approach and its superiority to the most popular statistical estimation techniques.

Out-of-distribution (OOD) detection is a critical requirement for the deployment of deep neural networks. This paper introduces the HEAT model, a new post-hoc OOD detection method estimating the density of in-distribution (ID) samples using hybrid energy-based models (EBM) in the feature space of a pre-trained backbone. HEAT complements prior density estimators of the ID density, e.g. parametric models like the Gaussian Mixture Model (GMM), to provide an accurate yet robust density estimation. A second contribution is to leverage the EBM framework to provide a unified density estimation and to compose several energy terms. Extensive experiments demonstrate the significance of the two contributions. HEAT sets new state-of-the-art OOD detection results on the CIFAR-10 / CIFAR-100 benchmark as well as on the large-scale Imagenet benchmark. The code is available at: https://github.com/MarcLafon/heatood.

A prominent family of methods for learning data distributions relies on density ratio estimation (DRE), where a model is trained to classify between data samples and samples from some reference distribution. DRE-based models can directly output the likelihood for any given input, a highly desired property that is lacking in most generative techniques. Nevertheless, to date, DRE methods have failed in accurately capturing the distributions of complex high-dimensional data, like images, and have thus been drawing reduced research attention in recent years. In this work we present classification diffusion models (CDMs), a DRE-based generative method that adopts the formalism of denoising diffusion models (DDMs) while making use of a classifier that predicts the level of noise added to a clean signal. Our method is based on an analytical connection that we derive between the MSE-optimal denoiser for removing white Gaussian noise and the cross-entropy-optimal classifier for predicting the noise level. Our method is the first DRE-based technique that can successfully generate images beyond the MNIST dataset. Furthermore, it can output the likelihood of any input in a single forward pass, achieving state-of-the-art negative log likelihood (NLL) among methods with this property. Code is available on the project's webpage in https://shaharYadin.github.io/CDM/ .

Deep generative models have been demonstrated as state-of-the-art density estimators. Yet, recent work has found that they often assign a higher likelihood to data from outside the training distribution. This seemingly paradoxical behavior has caused concerns over the quality of the attained density estimates. In the context of hierarchical variational autoencoders, we provide evidence to explain this behavior by out-of-distribution data having in-distribution low-level features. We argue that this is both expected and desirable behavior. With this insight in hand, we develop a fast, scalable and fully unsupervised likelihood-ratio score for OOD detection that requires data to be in-distribution across all feature-levels. We benchmark the method on a vast set of data and model combinations and achieve state-of-the-art results on out-of-distribution detection.

The traditional kernel density estimator of an unknown density is by construction completely nonparametric, in the sense that it has no preferences and will work reasonably well for all shapes. The present paper develops a class of semiparametric methods that are designed to work better than the kernel estimator in a broad nonparametric neighbourhood of a given parametric class of densities, for example the normal, while not losing much in precision when the true density is far from the parametric class. The idea is to multiply an initial parametric density estimate with a kernel type estimate of the necessary correction factor. This works well in cases where the correction factor function is less rough than the original density itself. Extensive comparisons with the kernel estimator are carried out, including exact analysis for the class of all normal mixtures. The new method, with a normal start, wins quite often, even in many cases where the true density is far from normal. Procedures for choosing the smoothing parameter of the estimator are also discussed. The new estimator should be particularly useful in higher dimensions, where the usual nonparametric methods have problems. The idea is also spelled out for nonparametric regression.

The dynamic imbalance of the fore-background is a major challenge in video object counting, which is usually caused by the sparsity of target objects. This remains understudied in existing works and often leads to severe under-/over-prediction errors. To tackle this issue in video object counting, we propose a density-embedded Efficient Masked Autoencoder Counting (E-MAC) framework in this paper. To empower the model's representation ability on density regression, we develop a new Density-Embedded Masked mOdeling (DEMO) method, which first takes the density map as an auxiliary modality to perform multimodal self-representation learning for image and density map. Although DEMO contributes to effective cross-modal regression guidance, it also brings in redundant background information, making it difficult to focus on the foreground regions. To handle this dilemma, we propose an efficient spatial adaptive masking derived from density maps to boost efficiency. Meanwhile, we employ an optical flow-based temporal collaborative fusion strategy to effectively capture the dynamic variations across frames, aligning features to derive multi-frame density residuals. The counting accuracy of the current frame is boosted by harnessing the information from adjacent frames. In addition, considering that most existing datasets are limited to human-centric scenarios, we first propose a large video bird counting dataset, DroneBird, in natural scenarios for migratory bird protection. Extensive experiments on three crowd datasets and our DroneBird validate our superiority against the counterparts. The code and dataset are available.

With the widespread application of Large Language Models (LLMs) to various domains, concerns regarding the trustworthiness of LLMs in safety-critical scenarios have been raised, due to their unpredictable tendency to hallucinate and generate misinformation. Existing LLMs do not have an inherent functionality to provide the users with an uncertainty/confidence metric for each response it generates, making it difficult to evaluate trustworthiness. Although several studies aim to develop uncertainty quantification methods for LLMs, they have fundamental limitations, such as being restricted to classification tasks, requiring additional training and data, considering only lexical instead of semantic information, and being prompt-wise but not response-wise. A new framework is proposed in this paper to address these issues. Semantic density extracts uncertainty/confidence information for each response from a probability distribution perspective in semantic space. It has no restriction on task types and is "off-the-shelf" for new models and tasks. Experiments on seven state-of-the-art LLMs, including the latest Llama 3 and Mixtral-8x22B models, on four free-form question-answering benchmarks demonstrate the superior performance and robustness of semantic density compared to prior approaches.

State density distribution, in contrast to worst-case reachability, can be leveraged for safety-related problems to better quantify the likelihood of the risk for potentially hazardous situations. In this work, we propose a data-driven method to compute the density distribution of reachable states for nonlinear and even black-box systems. Our semi-supervised approach learns system dynamics and the state density jointly from trajectory data, guided by the fact that the state density evolution follows the Liouville partial differential equation. With the help of neural network reachability tools, our approach can estimate the set of all possible future states as well as their density. Moreover, we could perform online safety verification with probability ranges for unsafe behaviors to occur. We use an extensive set of experiments to show that our learned solution can produce a much more accurate estimate on density distribution, and can quantify risks less conservatively and flexibly comparing with worst-case analysis.

Post-hoc out-of-distribution (OOD) detection has garnered intensive attention in reliable machine learning. Many efforts have been dedicated to deriving score functions based on logits, distances, or rigorous data distribution assumptions to identify low-scoring OOD samples. Nevertheless, these estimate scores may fail to accurately reflect the true data density or impose impractical constraints. To provide a unified perspective on density-based score design, we propose a novel theoretical framework grounded in Bregman divergence, which extends distribution considerations to encompass an exponential family of distributions. Leveraging the conjugation constraint revealed in our theorem, we introduce a ConjNorm method, reframing density function design as a search for the optimal norm coefficient p against the given dataset. In light of the computational challenges of normalization, we devise an unbiased and analytically tractable estimator of the partition function using the Monte Carlo-based importance sampling technique. Extensive experiments across OOD detection benchmarks empirically demonstrate that our proposed ConjNorm has established a new state-of-the-art in a variety of OOD detection setups, outperforming the current best method by up to 13.25% and 28.19% (FPR95) on CIFAR-100 and ImageNet-1K, respectively.

Diffusion models have emerged as a powerful class of generative models, capable of producing high-quality images by mapping noise to a data distribution. However, recent findings suggest that image likelihood does not align with perceptual quality: high-likelihood samples tend to be smooth, while lower-likelihood ones are more detailed. Controlling sample density is thus crucial for balancing realism and detail. In this paper, we analyze an existing technique, Prior Guidance, which scales the latent code to influence image detail. We introduce score alignment, a condition that explains why this method works and show that it can be tractably checked for any continuous normalizing flow model. We then propose Density Guidance, a principled modification of the generative ODE that enables exact log-density control during sampling. Finally, we extend Density Guidance to stochastic sampling, ensuring precise log-density control while allowing controlled variation in structure or fine details. Our experiments demonstrate that these techniques provide fine-grained control over image detail without compromising sample quality.

Density of the reachable states can help understand the risk of safety-critical systems, especially in situations when worst-case reachability is too conservative. Recent work provides a data-driven approach to compute the density distribution of autonomous systems' forward reachable states online. In this paper, we study the use of such approach in combination with model predictive control for verifiable safe path planning under uncertainties. We first use the learned density distribution to compute the risk of collision online. If such risk exceeds the acceptable threshold, our method will plan for a new path around the previous trajectory, with the risk of collision below the threshold. Our method is well-suited to handle systems with uncertainties and complicated dynamics as our data-driven approach does not need an analytical form of the systems' dynamics and can estimate forward state density with an arbitrary initial distribution of uncertainties. We design two challenging scenarios (autonomous driving and hovercraft control) for safe motion planning in environments with obstacles under system uncertainties. We first show that our density estimation approach can reach a similar accuracy as the Monte-Carlo-based method while using only 0.01X training samples. By leveraging the estimated risk, our algorithm achieves the highest success rate in goal reaching when enforcing the safety rate above 0.99.

In astrophysical and cosmological analyses, the increasing quality and volume of astronomical data demand efficient and precise computational tools. This work introduces a novel adaptive algorithm for automatic knots (AutoKnots) allocation in spline interpolation, designed to meet user-defined precision requirements. Unlike traditional methods that rely on manually configured knot distributions with numerous parameters, the proposed technique automatically determines the optimal number and placement of knots based on interpolation error criteria. This simplifies configuration, often requiring only a single parameter. The algorithm progressively improves the interpolation by adaptively sampling the function-to-be-approximated, f(x), in regions where the interpolation error exceeds the desired threshold. All function evaluations contribute directly to the final approximation, ensuring efficiency. While each resampling step involves recomputing the interpolation table, this process is highly optimized and usually computationally negligible compared to the cost of evaluating f(x). We show the algorithm's efficacy through a series of precision tests on different functions. However, the study underscores the necessity for caution when dealing with certain function types, notably those featuring plateaus. To address this challenge, a heuristic enhancement is incorporated, improving accuracy in flat regions. This algorithm has been extensively used and tested over the years. NumCosmo includes a comprehensive set of unit tests that rigorously evaluate the algorithm both directly and indirectly, underscoring its robustness and reliability. As a practical application, we compute the surface mass density Sigma(R) and the average surface mass density Sigma(<R) for Navarro-Frenk-White and Hernquist halo density profiles, which provide analytical benchmarks. (abridged)

Wasserstein gradient flow has emerged as a promising approach to solve optimization problems over the space of probability distributions. A recent trend is to use the well-known JKO scheme in combination with input convex neural networks to numerically implement the proximal step. The most challenging step, in this setup, is to evaluate functions involving density explicitly, such as entropy, in terms of samples. This paper builds on the recent works with a slight but crucial difference: we propose to utilize a variational formulation of the objective function formulated as maximization over a parametric class of functions. Theoretically, the proposed variational formulation allows the construction of gradient flows directly for empirical distributions with a well-defined and meaningful objective function. Computationally, this approach replaces the computationally expensive step in existing methods, to handle objective functions involving density, with inner loop updates that only require a small batch of samples and scale well with the dimension. The performance and scalability of the proposed method are illustrated with the aid of several numerical experiments involving high-dimensional synthetic and real datasets.

Evaluations are critical for understanding the capabilities of large language models (LLMs). Fundamentally, evaluations are experiments; but the literature on evaluations has largely ignored the literature from other sciences on experiment analysis and planning. This article shows researchers with some training in statistics how to think about and analyze data from language model evaluations. Conceptualizing evaluation questions as having been drawn from an unseen super-population, we present formulas for analyzing evaluation data, measuring differences between two models, and planning an evaluation experiment. We make a number of specific recommendations for running language model evaluations and reporting experiment results in a way that minimizes statistical noise and maximizes informativeness.

Detecting objects in aerial images is challenging because they are typically composed of crowded small objects distributed non-uniformly over high-resolution images. Density cropping is a widely used method to improve this small object detection where the crowded small object regions are extracted and processed in high resolution. However, this is typically accomplished by adding other learnable components, thus complicating the training and inference over a standard detection process. In this paper, we propose an efficient Cascaded Zoom-in (CZ) detector that re-purposes the detector itself for density-guided training and inference. During training, density crops are located, labeled as a new class, and employed to augment the training dataset. During inference, the density crops are first detected along with the base class objects, and then input for a second stage of inference. This approach is easily integrated into any detector, and creates no significant change in the standard detection process, like the uniform cropping approach popular in aerial image detection. Experimental results on the aerial images of the challenging VisDrone and DOTA datasets verify the benefits of the proposed approach. The proposed CZ detector also provides state-of-the-art results over uniform cropping and other density cropping methods on the VisDrone dataset, increasing the detection mAP of small objects by more than 3 points.

Volumetry is one of the principal downstream applications of 3D medical image segmentation, for example, to detect abnormal tissue growth or for surgery planning. Conformal Prediction is a promising framework for uncertainty quantification, providing calibrated predictive intervals associated with automatic volume measurements. However, this methodology is based on the hypothesis that calibration and test samples are exchangeable, an assumption that is in practice often violated in medical image applications. A weighted formulation of Conformal Prediction can be framed to mitigate this issue, but its empirical investigation in the medical domain is still lacking. A potential reason is that it relies on the estimation of the density ratio between the calibration and test distributions, which is likely to be intractable in scenarios involving high-dimensional data. To circumvent this, we propose an efficient approach for density ratio estimation relying on the compressed latent representations generated by the segmentation model. Our experiments demonstrate the efficiency of our approach to reduce the coverage error in the presence of covariate shifts, in both synthetic and real-world settings. Our implementation is available at https://github.com/benolmbrt/wcp_miccai

Preference tuning of large language models (LLMs) relies on high-quality human preference data, which is often expensive and time-consuming to gather. While existing methods can use trained reward models or proprietary model as judges for preference annotation, they have notable drawbacks: training reward models remain dependent on initial human data, and using proprietary model imposes license restrictions that inhibits commercial usage. In this paper, we introduce customized density ratio (CDR), a training-free and highly effective method that leverages off-the-shelf LLMs for preference data annotation. Our approach uses the log-density ratio between a better-aligned LLM and a less aligned LLM as a reward signal. We explores 221 different LLMs pairs and empirically demonstrate that increasing the performance gap between paired LLMs correlates with better reward generalization. Furthermore, we show that tailoring the density ratio reward function with specific criteria and preference exemplars enhances performance across domains and within target areas. In our experiment using density ratio from a pair of Mistral-7B models, CDR achieves a RewardBench score of 82.6, outperforming the best trained reward functions from same model class and demonstrating competitive performance against SoTA models in Safety (91.0) and Reasoning (88.0) domains. We use CDR to annotate an on-policy preference dataset with which we preference tune Llama-3-8B-Instruct with SimPO. Using reward signals from two relatively weak models, our approach pushes Llama-3-8B to achieve a 37.4% (+15.1%) win rate on ArenaHard and a 40.7% (+17.8%) win rate on Length-Controlled AlpacaEval 2.0, along with a score of 8.0 on MT-Bench.

Generative models inspired by dynamical transport of measure -- such as flows and diffusions -- construct a continuous-time map between two probability densities. Conventionally, one of these is the target density, only accessible through samples, while the other is taken as a simple base density that is data-agnostic. In this work, using the framework of stochastic interpolants, we formalize how to couple the base and the target densities. This enables us to incorporate information about class labels or continuous embeddings to construct dynamical transport maps that serve as conditional generative models. We show that these transport maps can be learned by solving a simple square loss regression problem analogous to the standard independent setting. We demonstrate the usefulness of constructing dependent couplings in practice through experiments in super-resolution and in-painting.

Crowd counting is a fundamental problem in crowd analysis which is typically accomplished by estimating a crowd density map and summing over the density values. However, this approach suffers from background noise accumulation and loss of density due to the use of broad Gaussian kernels to create the ground truth density maps. This issue can be overcome by narrowing the Gaussian kernel. However, existing approaches perform poorly when trained with ground truth density maps with broad kernels. To deal with this limitation, we propose using conditional diffusion models to predict density maps, as diffusion models show high fidelity to training data during generation. With that, we present CrowdDiff that generates the crowd density map as a reverse diffusion process. Furthermore, as the intermediate time steps of the diffusion process are noisy, we incorporate a regression branch for direct crowd estimation only during training to improve the feature learning. In addition, owing to the stochastic nature of the diffusion model, we introduce producing multiple density maps to improve the counting performance contrary to the existing crowd counting pipelines. We conduct extensive experiments on publicly available datasets to validate the effectiveness of our method. CrowdDiff outperforms existing state-of-the-art crowd counting methods on several public crowd analysis benchmarks with significant improvements.

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.

We present an accelerated algorithm for hierarchical density based clustering. Our new algorithm improves upon HDBSCAN*, which itself provided a significant qualitative improvement over the popular DBSCAN algorithm. The accelerated HDBSCAN* algorithm provides comparable performance to DBSCAN, while supporting variable density clusters, and eliminating the need for the difficult to tune distance scale parameter. This makes accelerated HDBSCAN* the default choice for density based clustering. Library available at: https://github.com/scikit-learn-contrib/hdbscan

Known for their impressive performance in generative modeling, diffusion models are attractive candidates for density-based anomaly detection. This paper investigates different variations of diffusion modeling for unsupervised and semi-supervised anomaly detection. In particular, we find that Denoising Diffusion Probability Models (DDPM) are performant on anomaly detection benchmarks yet computationally expensive. By simplifying DDPM in application to anomaly detection, we are naturally led to an alternative approach called Diffusion Time Estimation (DTE). DTE estimates the distribution over diffusion time for a given input and uses the mode or mean of this distribution as the anomaly score. We derive an analytical form for this density and leverage a deep neural network to improve inference efficiency. Through empirical evaluations on the ADBench benchmark, we demonstrate that all diffusion-based anomaly detection methods perform competitively for both semi-supervised and unsupervised settings. Notably, DTE achieves orders of magnitude faster inference time than DDPM, while outperforming it on this benchmark. These results establish diffusion-based anomaly detection as a scalable alternative to traditional methods and recent deep-learning techniques for standard unsupervised and semi-supervised anomaly detection settings.

This paper aims to develop an accurate 3D geometry representation of satellite images using satellite-ground image pairs. Our focus is on the challenging problem of 3D-aware ground-views synthesis from a satellite image. We draw inspiration from the density field representation used in volumetric neural rendering and propose a new approach, called Sat2Density. Our method utilizes the properties of ground-view panoramas for the sky and non-sky regions to learn faithful density fields of 3D scenes in a geometric perspective. Unlike other methods that require extra depth information during training, our Sat2Density can automatically learn accurate and faithful 3D geometry via density representation without depth supervision. This advancement significantly improves the ground-view panorama synthesis task. Additionally, our study provides a new geometric perspective to understand the relationship between satellite and ground-view images in 3D space.

Offline reinforcement learning (RL) offers a promising direction for learning policies from pre-collected datasets without requiring further interactions with the environment. However, existing methods struggle to handle out-of-distribution (OOD) extrapolation errors, especially in sparse reward or scarce data settings. In this paper, we propose a novel training algorithm called Conservative Density Estimation (CDE), which addresses this challenge by explicitly imposing constraints on the state-action occupancy stationary distribution. CDE overcomes the limitations of existing approaches, such as the stationary distribution correction method, by addressing the support mismatch issue in marginal importance sampling. Our method achieves state-of-the-art performance on the D4RL benchmark. Notably, CDE consistently outperforms baselines in challenging tasks with sparse rewards or insufficient data, demonstrating the advantages of our approach in addressing the extrapolation error problem in offline RL.

Flow-based generative models parameterize probability distributions through an invertible transformation and can be trained by maximum likelihood. Invertible residual networks provide a flexible family of transformations where only Lipschitz conditions rather than strict architectural constraints are needed for enforcing invertibility. However, prior work trained invertible residual networks for density estimation by relying on biased log-density estimates whose bias increased with the network's expressiveness. We give a tractable unbiased estimate of the log density using a "Russian roulette" estimator, and reduce the memory required during training by using an alternative infinite series for the gradient. Furthermore, we improve invertible residual blocks by proposing the use of activation functions that avoid derivative saturation and generalizing the Lipschitz condition to induced mixed norms. The resulting approach, called Residual Flows, achieves state-of-the-art performance on density estimation amongst flow-based models, and outperforms networks that use coupling blocks at joint generative and discriminative modeling.

Normalizing flows are a promising tool for modeling probability distributions in physical systems. While state-of-the-art flows accurately approximate distributions and energies, applications in physics additionally require smooth energies to compute forces and higher-order derivatives. Furthermore, such densities are often defined on non-trivial topologies. A recent example are Boltzmann Generators for generating 3D-structures of peptides and small proteins. These generative models leverage the space of internal coordinates (dihedrals, angles, and bonds), which is a product of hypertori and compact intervals. In this work, we introduce a class of smooth mixture transformations working on both compact intervals and hypertori. Mixture transformations employ root-finding methods to invert them in practice, which has so far prevented bi-directional flow training. To this end, we show that parameter gradients and forces of such inverses can be computed from forward evaluations via the inverse function theorem. We demonstrate two advantages of such smooth flows: they allow training by force matching to simulation data and can be used as potentials in molecular dynamics simulations.

Multi-agent systems play a central role in area coverage tasks across search-and-rescue, environmental monitoring, and precision agriculture. Achieving non-uniform coverage, where spatial priorities vary across the domain, requires coordinating agents while respecting dynamic and communication constraints. Density-driven approaches can distribute agents according to a prescribed reference density, but existing methods do not ensure connectivity. This limitation often leads to communication loss, reduced coordination, and degraded coverage performance. This letter introduces a connectivity-preserving extension of the Density-Driven Optimal Control (D2OC) framework. The coverage objective, defined using the Wasserstein distance between the agent distribution and the reference density, admits a convex quadratic program formulation. Communication constraints are incorporated through a smooth connectivity penalty, which maintains strict convexity, supports distributed implementation, and preserves inter-agent communication without imposing rigid formations. Simulation studies show that the proposed method consistently maintains connectivity, improves convergence speed, and enhances non-uniform coverage quality compared with density-driven schemes that do not incorporate explicit connectivity considerations.

For a real quadratic field Q(d), we study the norm-form energy N = S_ζ^2 - d cdot S_L^2, where S_ζ and S_L are Lorentzian-weighted zero sums with w(ρ) = 2/(1/4 + γ^2). We prove three main results. (1) Spacelike spectral data: N < 0 unconditionally for all squarefree d > 1, as a consequence of a low-lying zero dominance theorem proved via explicit zero-counting. (2) Effective density bound: at each verified truncation level M, dens{N > 0} leq 2|f_{S_L^{(M)}}|_infty cdot (W_1(ζ)/d + ε_M), established unconditionally via Jacobi--Anger resonance analysis. (3) Exact asymptotic: under the computationally verified hypothesis that the infinite resonance lattice Λ_infty has finite rank (verified for M leq 20, where rank = 0), the sharp asymptotic dens{N > 0} = C(d)/d + o(1/d) holds. For d = 5, C(5) = 2,f_{S_L}(0)cdotE[|S_ζ|] = 0.1191; the constant depends on d through the zeros of L(s,χ_d), and C(d) = O(1/log d) as d to infty.

Finding meaningful and accurate dense rewards is a fundamental task in the field of reinforcement learning (RL) that enables agents to explore environments more efficiently. In traditional RL settings, agents learn optimal policies through interactions with an environment guided by reward signals. However, when these signals are sparse, delayed, or poorly aligned with the intended task objectives, agents often struggle to learn effectively. Dense reward functions, which provide informative feedback at every step or state transition, offer a potential solution by shaping agent behavior and accelerating learning. Despite their benefits, poorly crafted reward functions can lead to unintended behaviors, reward hacking, or inefficient exploration. This problem is particularly acute in complex or high-dimensional environments where handcrafted rewards are difficult to specify and validate. To address this, recent research has explored a variety of approaches, including inverse reinforcement learning, reward modeling from human preferences, and self-supervised learning of intrinsic rewards. While these methods offer promising directions, they often involve trade-offs between generality, scalability, and alignment with human intent. This proposal explores several approaches to dealing with these unsolved problems and enhancing the effectiveness and reliability of dense reward construction in different RL applications.

Evaluation of language model outputs on structured writing tasks is typically conducted with a number of desirable criteria presented to human evaluators or large language models (LLMs). For instance, on a prompt like "Help me draft an academic talk on coffee intake vs research productivity", a model response may be evaluated for criteria like accuracy and coherence. However, high-quality responses should do more than just satisfy basic task requirements. An effective response to this query should include quintessential features of an academic talk, such as a compelling opening, clear research questions, and a takeaway. To help identify these implicit criteria, we introduce EvalAgent, a novel framework designed to automatically uncover nuanced and task-specific criteria. EvalAgent first mines expert-authored online guidance. It then uses this evidence to propose diverse, long-tail evaluation criteria that are grounded in reliable external sources. Our experiments demonstrate that the grounded criteria produced by EvalAgent are often implicit (not directly stated in the user's prompt), yet specific (high degree of lexical precision). Further, EvalAgent criteria are often not satisfied by initial responses but they are actionable, such that responses can be refined to satisfy them. Finally, we show that combining LLM-generated and EvalAgent criteria uncovers more human-valued criteria than using LLMs alone.

Density ratio estimation is fundamental to tasks involving f-divergences, yet existing methods often fail under significantly different distributions or inadequately overlapping supports -- the density-chasm and the support-chasm problems. Additionally, prior approaches yield divergent time scores near boundaries, leading to instability. We design D^3RE, a unified framework for robust, stable and efficient density ratio estimation. We propose the dequantified diffusion bridge interpolant (DDBI), which expands support coverage and stabilizes time scores via diffusion bridges and Gaussian dequantization. Building on DDBI, the proposed dequantified Schr{\"o}dinger bridge interpolant (DSBI) incorporates optimal transport to solve the Schr{\"o}dinger bridge problem, enhancing accuracy and efficiency. Our method offers uniform approximation and bounded time scores in theory, and outperforms baselines empirically in mutual information and density estimation tasks.

In reinforcement learning and imitation learning, an object of central importance is the state distribution induced by the policy. It plays a crucial role in the policy gradient theorem, and references to it--along with the related state-action distribution--can be found all across the literature. Despite its importance, the state distribution is mostly discussed indirectly and theoretically, rather than being modeled explicitly. The reason being an absence of appropriate density estimation tools. In this work, we investigate applications of a normalizing flow-based model for the aforementioned distributions. In particular, we use a pair of flows coupled through the optimality point of the Donsker-Varadhan representation of the Kullback-Leibler (KL) divergence, for distribution matching based imitation learning. Our algorithm, Coupled Flow Imitation Learning (CFIL), achieves state-of-the-art performance on benchmark tasks with a single expert trajectory and extends naturally to a variety of other settings, including the subsampled and state-only regimes.

Existing machine learning methods for causal inference usually estimate quantities expressed via the mean of potential outcomes (e.g., average treatment effect). However, such quantities do not capture the full information about the distribution of potential outcomes. In this work, we estimate the density of potential outcomes after interventions from observational data. For this, we propose a novel, fully-parametric deep learning method called Interventional Normalizing Flows. Specifically, we combine two normalizing flows, namely (i) a nuisance flow for estimating nuisance parameters and (ii) a target flow for parametric estimation of the density of potential outcomes. We further develop a tractable optimization objective based on a one-step bias correction for efficient and doubly robust estimation of the target flow parameters. As a result, our Interventional Normalizing Flows offer a properly normalized density estimator. Across various experiments, we demonstrate that our Interventional Normalizing Flows are expressive and highly effective, and scale well with both sample size and high-dimensional confounding. To the best of our knowledge, our Interventional Normalizing Flows are the first proper fully-parametric, deep learning method for density estimation of potential outcomes.

Reinforcement learning from human feedback (RLHF) for 3D generation is now established across a number of works, but most existing pipelines optimise explicit surface representations, often by converting radiance fields into meshes and training heavily on surface-supervised data. We instead fine-tune a pretrained 3D-aware generative model directly from a learned reward over radiance-field density (σ) values, with no externally supplied mesh or shape prior. The reward model requires no pretraining, trains easily on a small set of preference samples, and yields robust improvement in 3D geometry. Working on an unconditional 3D-aware face GAN (EG3D), our reward reads the continuous 3D density field of the neural radiance field (NeRF) directly and supplies a geometry-only learning signal, requiring neither text conditioning, mesh extraction, nor multi-view rendering. A density-consistency constraint keeps the 2D appearance qualitatively similar while the geometry is reshaped, at a measurable but bounded distributional cost (FID-50k rises from 4.09 to 6.66): the fine-tuned generator, trained from the preferences of a single annotator as a proof of concept, produces face geometries preferred by users in 74.4% of pairwise comparisons.

Recent work has demonstrated the viability of using crowdsourcing as a tool for evaluating the truthfulness of public statements. Under certain conditions such as: (1) having a balanced set of workers with different backgrounds and cognitive abilities; (2) using an adequate set of mechanisms to control the quality of the collected data; and (3) using a coarse grained assessment scale, the crowd can provide reliable identification of fake news. However, fake news are a subtle matter: statements can be just biased ("cherrypicked"), imprecise, wrong, etc. and the unidimensional truth scale used in existing work cannot account for such differences. In this paper we propose a multidimensional notion of truthfulness and we ask the crowd workers to assess seven different dimensions of truthfulness selected based on existing literature: Correctness, Neutrality, Comprehensibility, Precision, Completeness, Speaker's Trustworthiness, and Informativeness. We deploy a set of quality control mechanisms to ensure that the thousands of assessments collected on 180 publicly available fact-checked statements distributed over two datasets are of adequate quality, including a custom search engine used by the crowd workers to find web pages supporting their truthfulness assessments. A comprehensive analysis of crowdsourced judgments shows that: (1) the crowdsourced assessments are reliable when compared to an expert-provided gold standard; (2) the proposed dimensions of truthfulness capture independent pieces of information; (3) the crowdsourcing task can be easily learned by the workers; and (4) the resulting assessments provide a useful basis for a more complete estimation of statement truthfulness.

Training of the neural autoregressive density estimator (NADE) can be viewed as doing one step of probabilistic inference on missing values in data. We propose a new model that extends this inference scheme to multiple steps, arguing that it is easier to learn to improve a reconstruction in k steps rather than to learn to reconstruct in a single inference step. The proposed model is an unsupervised building block for deep learning that combines the desirable properties of NADE and multi-predictive training: (1) Its test likelihood can be computed analytically, (2) it is easy to generate independent samples from it, and (3) it uses an inference engine that is a superset of variational inference for Boltzmann machines. The proposed NADE-k is competitive with the state-of-the-art in density estimation on the two datasets tested.

We propose a novel framework for interactive class-agnostic object counting, where a human user can interactively provide feedback to improve the accuracy of a counter. Our framework consists of two main components: a user-friendly visualizer to gather feedback and an efficient mechanism to incorporate it. In each iteration, we produce a density map to show the current prediction result, and we segment it into non-overlapping regions with an easily verifiable number of objects. The user can provide feedback by selecting a region with obvious counting errors and specifying the range for the estimated number of objects within it. To improve the counting result, we develop a novel adaptation loss to force the visual counter to output the predicted count within the user-specified range. For effective and efficient adaptation, we propose a refinement module that can be used with any density-based visual counter, and only the parameters in the refinement module will be updated during adaptation. Our experiments on two challenging class-agnostic object counting benchmarks, FSCD-LVIS and FSC-147, show that our method can reduce the mean absolute error of multiple state-of-the-art visual counters by roughly 30% to 40% with minimal user input. Our project can be found at https://yifehuang97.github.io/ICACountProjectPage/.

Pseudo-Relevance Feedback (PRF) utilises the relevance signals from the top-k passages from the first round of retrieval to perform a second round of retrieval aiming to improve search effectiveness. A recent research direction has been the study and development of PRF methods for deep language models based rankers, and in particular in the context of dense retrievers. Dense retrievers, compared to more complex neural rankers, provide a trade-off between effectiveness, which is often reduced compared to more complex neural rankers, and query latency, which also is reduced making the retrieval pipeline more efficient. The introduction of PRF methods for dense retrievers has been motivated as an attempt to further improve their effectiveness. In this paper, we reproduce and study a recent method for PRF with dense retrievers, called ANCE-PRF. This method concatenates the query text and that of the top-k feedback passages to form a new query input, which is then encoded into a dense representation using a newly trained query encoder based on the original dense retriever used for the first round of retrieval. While the method can potentially be applied to any of the existing dense retrievers, prior work has studied it only in the context of the ANCE dense retriever. We study the reproducibility of ANCE-PRF in terms of both its training (encoding of the PRF signal) and inference (ranking) steps. We further extend the empirical analysis provided in the original work to investigate the effect of the hyper-parameters that govern the training process and the robustness of the method across these different settings. Finally, we contribute a study of the generalisability of the ANCE-PRF method when dense retrievers other than ANCE are used for the first round of retrieval and for encoding the PRF signal.

Dense retrieval has become a prominent method to obtain relevant context or world knowledge in open-domain NLP tasks. When we use a learned dense retriever on a retrieval corpus at inference time, an often-overlooked design choice is the retrieval unit in which the corpus is indexed, e.g. document, passage, or sentence. We discover that the retrieval unit choice significantly impacts the performance of both retrieval and downstream tasks. Distinct from the typical approach of using passages or sentences, we introduce a novel retrieval unit, proposition, for dense retrieval. Propositions are defined as atomic expressions within text, each encapsulating a distinct factoid and presented in a concise, self-contained natural language format. We conduct an empirical comparison of different retrieval granularity. Our results reveal that proposition-based retrieval significantly outperforms traditional passage or sentence-based methods in dense retrieval. Moreover, retrieval by proposition also enhances the performance of downstream QA tasks, since the retrieved texts are more condensed with question-relevant information, reducing the need for lengthy input tokens and minimizing the inclusion of extraneous, irrelevant information.

We study the effectiveness of Feature Density (FD) using different linguistically-backed feature preprocessing methods in order to estimate dataset complexity, which in turn is used to comparatively estimate the potential performance of machine learning (ML) classifiers prior to any training. We hypothesise that estimating dataset complexity allows for the reduction of the number of required experiments iterations. This way we can optimize the resource-intensive training of ML models which is becoming a serious issue due to the increases in available dataset sizes and the ever rising popularity of models based on Deep Neural Networks (DNN). The problem of constantly increasing needs for more powerful computational resources is also affecting the environment due to alarmingly-growing amount of CO2 emissions caused by training of large-scale ML models. The research was conducted on multiple datasets, including popular datasets, such as Yelp business review dataset used for training typical sentiment analysis models, as well as more recent datasets trying to tackle the problem of cyberbullying, which, being a serious social problem, is also a much more sophisticated problem form the point of view of linguistic representation. We use cyberbullying datasets collected for multiple languages, namely English, Japanese and Polish. The difference in linguistic complexity of datasets allows us to additionally discuss the efficacy of linguistically-backed word preprocessing.

Standard test sets for supervised learning evaluate in-distribution generalization. Unfortunately, when a dataset has systematic gaps (e.g., annotation artifacts), these evaluations are misleading: a model can learn simple decision rules that perform well on the test set but do not capture a dataset's intended capabilities. We propose a new annotation paradigm for NLP that helps to close systematic gaps in the test data. In particular, after a dataset is constructed, we recommend that the dataset authors manually perturb the test instances in small but meaningful ways that (typically) change the gold label, creating contrast sets. Contrast sets provide a local view of a model's decision boundary, which can be used to more accurately evaluate a model's true linguistic capabilities. We demonstrate the efficacy of contrast sets by creating them for 10 diverse NLP datasets (e.g., DROP reading comprehension, UD parsing, IMDb sentiment analysis). Although our contrast sets are not explicitly adversarial, model performance is significantly lower on them than on the original test sets---up to 25\% in some cases. We release our contrast sets as new evaluation benchmarks and encourage future dataset construction efforts to follow similar annotation processes.

This study investigates the dynamics of pedestrian crossing flows with varying crossing angles α to classify different scenarios and derive implications for crowd management. Probability density functions of four key features-velocity v, density ρ, avoidance number Av, and intrusion number In-were analyzed to characterize pedestrian behavior. Velocity-density fundamental diagrams were constructed for each α and fitted with functional forms from existing literature. Classification attempts using Av-In and v-ρ phase spaces revealed significant overlaps, highlighting the limitations of these metrics alone for scenario differentiation. To address this, machine learning models, including logistic regression and random forest, were employed using all four features. Results showed robust classification performance, with v and Av contributing most significantly. Insights from feature importance metrics and classification accuracy offer practical guidance for managing high-density crowds, optimizing pedestrian flow, and designing safer public spaces. These findings provide a data-driven framework for advancing pedestrian dynamics research.

Observed dwarf galaxies tend to have linearly rising rotation curves, which indicate flat density cores in their centers. Furthermore, disk galaxies show a wide range of rotation curves shapes. High resolution simulations of cold collisionless dark matter do not reproduce flat central profiles, or the observed diversity of rotation curve shapes; even hydrodynamic simulations incorporating baryonic feedback cannot do that robustly. However, numerical simulations are not the only way to make predictions about density profiles of equilibrium dark matter halos. A theoretical model based on statistical mechanics shows that maximum entropy solutions for cold collisionless self-gravitating dark matter halos can have a range of inner density profiles, including flat density cores. These theoretical profiles, called DARKexp, have only one shape parameter, and are able to fit the observed rotation curves of galaxies with last measured velocities in the range ~20-200 km/s. Here we present fits to 96 SPARC catalog galaxies, and the Milky Way. DARKexp also provides good fits to the projected stellar density distributions of ultrafaint dwarfs that show cores, suggesting that the dark matter halo hosts could have flat density cores. Thus, DARKexp appears to be able to address the core-cusp problem and the diversity of rotation curves with cold collisionless dark matter alone, without baryonic feedback.

Modeling the time-dependent evolution of electron density is essential for understanding quantum mechanical behaviors of condensed matter and enabling predictive simulations in spectroscopy, photochemistry, and ultrafast science. Yet, while machine learning methods have advanced static density prediction, modeling its spatiotemporal dynamics remains largely unexplored. In this work, we introduce a generative framework that combines a 3D convolutional autoencoder with a latent diffusion model (LDM) to learn electron density trajectories from ab-initio molecular dynamics (AIMD) simulations. Our method encodes electron densities into a compact latent space and predicts their future states by sampling from the learned conditional distribution, enabling stable long-horizon rollouts without drift or collapse. To preserve statistical fidelity, we incorporate a scaled Jensen-Shannon divergence regularization that aligns generated and reference density distributions. On AIMD trajectories of liquid lithium at 800 K, our model accurately captures both the spatial correlations and the log-normal-like statistical structure of the density. The proposed framework has the potential to accelerate the simulation of quantum dynamics and overcome key challenges faced by current spatiotemporal machine learning methods as surrogates of quantum mechanical simulators.

LLM agents increasingly act over long horizons, where a single trajectory can contain hundreds or thousands of actions. In these settings, outcome-only rewards provide too sparse guidance, failing to inform the model about the goodness of intermediate actions. Dense supervision methods aim to solve this problem by scoring intermediate steps, from intrinsic confidence to self-distillation and embedding similarities. However, it is common practice to evaluate them by measuring the downstream performance of a training pipeline that integrates them. This is expensive, conflates supervision quality with training engineering confounders, and renders different methodological families requiring distinct training setups incomparable. As a result, dense supervision methods are rarely benchmarked on common ground. We introduce QVal, a training-free testbed for directly evaluating dense supervision signals. Given a state-action pair, QVal measures how well a method's score is Q-aligned: whether it orders actions according to the Q-values of a strong reference-policy. This lets us compare signals before any training run and separate signal quality from other engineering choices. We instantiate QVal as QVal-v1.0, benchmarking 21 dense supervision methods across four diverse environments and seven methodological families, with over 1.2K evaluation experiments across six open-weight model backbones. We find that simple prompting baselines consistently outperform recent dense supervision methods from the literature, and that performance clusters strongly by family. These findings hold across model sizes, environments, and observation modalities. QVal is designed to be easily extensible to new environments and methods, enabling researchers to iterate on dense supervision methods before any training run.

Materials discovery and design are essential for advancing technology across various industries by enabling the development of application-specific materials. Recent research has leveraged Large Language Models (LLMs) to accelerate this process. We explore the potential of LLMs to generate viable hypotheses that, once validated, can expedite materials discovery. Collaborating with materials science experts, we curated a novel dataset from recent journal publications, featuring real-world goals, constraints, and methods for designing real-world applications. Using this dataset, we test LLM-based agents that generate hypotheses for achieving given goals under specific constraints. To assess the relevance and quality of these hypotheses, we propose a novel scalable evaluation metric that emulates the process a materials scientist would use to evaluate a hypothesis critically. Our curated dataset, proposed method, and evaluation framework aim to advance future research in accelerating materials discovery and design with LLMs.

Recent advances in diffusion models bring state-of-the-art performance on image generation tasks. However, empirical results from previous research in diffusion models imply an inverse correlation between density estimation and sample generation performances. This paper investigates with sufficient empirical evidence that such inverse correlation happens because density estimation is significantly contributed by small diffusion time, whereas sample generation mainly depends on large diffusion time. However, training a score network well across the entire diffusion time is demanding because the loss scale is significantly imbalanced at each diffusion time. For successful training, therefore, we introduce Soft Truncation, a universally applicable training technique for diffusion models, that softens the fixed and static truncation hyperparameter into a random variable. In experiments, Soft Truncation achieves state-of-the-art performance on CIFAR-10, CelebA, CelebA-HQ 256x256, and STL-10 datasets.

Despite advances in depth estimation, flying points remain a persistent failure mode: near object boundaries, depth estimators often predict spurious 3D points in the empty space between foreground and background surfaces. We trace this artifact to a standard modeling choice: assigning each pixel a single depth hypothesis. At boundaries, a pixel can straddle a foreground and a background surface, so its true depth is ambiguous between the two. A model that predicts a single depth cannot keep both possibilities, so training instead pulls the prediction toward an intermediate depth that lies on neither surface. We address this with MDA, a mixture-density representation that lets the model predict multiple depth hypotheses and their associated probabilities for each pixel. Near boundaries, different hypotheses can align with different surfaces, and the decoded depth is selected from one of these hypotheses rather than placed in the empty space between them. Across different backbones, MDA substantially improves boundary reconstruction and largely removes flying-point artifacts even under severe input blur, while adding negligible runtime overhead. The same mixture-density framework naturally extends to transparent objects, where it predicts multiple depth layers at transparent pixels, and to sky regions, where a dedicated component separates the unbounded sky from finite-depth regions, producing flying-point-free skylines. Project Page: https://biansy000.github.io/mda-site/.

Uncertainty Quantification (UQ) is essential for creating trustworthy machine learning models. Recent years have seen a steep rise in UQ methods that can flag suspicious examples, however, it is often unclear what exactly these methods identify. In this work, we propose a framework for categorizing uncertain examples flagged by UQ methods in classification tasks. We introduce the confusion density matrix -- a kernel-based approximation of the misclassification density -- and use this to categorize suspicious examples identified by a given uncertainty method into three classes: out-of-distribution (OOD) examples, boundary (Bnd) examples, and examples in regions of high in-distribution misclassification (IDM). Through extensive experiments, we show that our framework provides a new and distinct perspective for assessing differences between uncertainty quantification methods, thereby forming a valuable assessment benchmark.

This paper introduces YOLOv8-TO, a novel approach for reverse engineering of topology-optimized structures into interpretable geometric parameters using the YOLOv8 instance segmentation model. Density-based topology optimization methods require post-processing to convert the optimal density distribution into a parametric representation for design exploration and integration with CAD tools. Traditional methods such as skeletonization struggle with complex geometries and require manual intervention. YOLOv8-TO addresses these challenges by training a custom YOLOv8 model to automatically detect and reconstruct structural components from binary density distributions. The model is trained on a diverse dataset of both optimized and random structures generated using the Moving Morphable Components method. A custom reconstruction loss function based on the dice coefficient of the predicted geometry is used to train the new regression head of the model via self-supervised learning. The method is evaluated on test sets generated from different topology optimization methods, including out-of-distribution samples, and compared against a skeletonization approach. Results show that YOLOv8-TO significantly outperforms skeletonization in reconstructing visually and structurally similar designs. The method showcases an average improvement of 13.84% in the Dice coefficient, with peak enhancements reaching 20.78%. The method demonstrates good generalization to complex geometries and fast inference times, making it suitable for integration into design workflows using regular workstations. Limitations include the sensitivity to non-max suppression thresholds. YOLOv8-TO represents a significant advancement in topology optimization post-processing, enabling efficient and accurate reverse engineering of optimized structures for design exploration and manufacturing.

Inference-time steering enables pretrained diffusion/flow models to be adapted to new tasks without retraining. A widely used approach is the ratio-of-densities method, which defines a time-indexed target path by reweighting probability-density trajectories from multiple models with positive, or in some cases, negative exponents. This construction, however, harbors a critical and previously unformalized failure mode: Marginal Path Collapse, where intermediate densities become non-normalizable even though endpoints remain valid. Collapse arises systematically when composing heterogeneous models trained on different noise schedules or datasets, including a common setting in molecular design where de-novo, conformer, and pocket-conditioned models must be combined for tasks such as flexible-pose scaffold decoration. We provide a novel and complete solution for the problem. First, we derive a simple path existence criterion that predicts exactly when collapse occurs from noise schedules and exponents alone. Second, we introduce Adaptive path Correction with Exponents (ACE), which extends Feynman-Kac steering to time-varying exponents and guarantees a valid probability path. On a synthetic 2D benchmark and on flexible-pose scaffold decoration, ACE eliminates collapse and enables high-guidance compositional generation, improving distributional and docking metrics over constant-exponent baselines and even specialized task-specific scaffold decoration models. Our work turns ratio-of-densities steering with heterogeneous experts from an unstable heuristic into a reliable tool for controllable generation.

Contrast consistency, the ability of a model to make consistently correct predictions in the presence of perturbations, is an essential aspect in NLP. While studied in tasks such as sentiment analysis and reading comprehension, it remains unexplored in open-domain question answering (OpenQA) due to the difficulty of collecting perturbed questions that satisfy factuality requirements. In this work, we collect minimally edited questions as challenging contrast sets to evaluate OpenQA models. Our collection approach combines both human annotation and large language model generation. We find that the widely used dense passage retriever (DPR) performs poorly on our contrast sets, despite fitting the training set well and performing competitively on standard test sets. To address this issue, we introduce a simple and effective query-side contrastive loss with the aid of data augmentation to improve DPR training. Our experiments on the contrast sets demonstrate that DPR's contrast consistency is improved without sacrificing its accuracy on the standard test sets.

Evaluating large language models at scale remains a practical bottleneck for many organizations. While existing evaluation frameworks work well for thousands of examples, they struggle when datasets grow to hundreds of thousands or millions of samples. This scale is common when assessing model behavior across diverse domains or conducting comprehensive regression testing. We present Spark-LLM-Eval, a distributed evaluation framework built natively on Apache Spark. The system treats evaluation as a data-parallel problem, partitioningexamplesacrossexecutorsandaggregatingresultswithproperstatistical accounting. Beyond raw throughput, we emphasize statistical rigor: every reported metric includes bootstrap confidence intervals, and model comparisons come with appropriate significance tests (paired t-tests, McNemar's test, or Wilcoxon signed-rank, depending on the metric type). The framework also addresses the cost problem inherent in LLM evaluation through content-addressable response caching backed by Delta Lake, which allows iterating on metric definitions without re-running inference. We describe the system architecture, the statistical methodology, and report benchmark results showing linear scaling with cluster size. The framework and all evaluation code are available as open source.

Purpose: To evaluate the performance of an automated deep learning method in detecting ascites and subsequently quantifying its volume in patients with liver cirrhosis and ovarian cancer. Materials and Methods: This retrospective study included contrast-enhanced and non-contrast abdominal-pelvic CT scans of patients with cirrhotic ascites and patients with ovarian cancer from two institutions, National Institutes of Health (NIH) and University of Wisconsin (UofW). The model, trained on The Cancer Genome Atlas Ovarian Cancer dataset (mean age, 60 years +/- 11 [s.d.]; 143 female), was tested on two internal (NIH-LC and NIH-OV) and one external dataset (UofW-LC). Its performance was measured by the Dice coefficient, standard deviations, and 95% confidence intervals, focusing on ascites volume in the peritoneal cavity. Results: On NIH-LC (25 patients; mean age, 59 years +/- 14 [s.d.]; 14 male) and NIH-OV (166 patients; mean age, 65 years +/- 9 [s.d.]; all female), the model achieved Dice scores of 0.855 +/- 0.061 (CI: 0.831-0.878) and 0.826 +/- 0.153 (CI: 0.764-0.887), with median volume estimation errors of 19.6% (IQR: 13.2-29.0) and 5.3% (IQR: 2.4-9.7) respectively. On UofW-LC (124 patients; mean age, 46 years +/- 12 [s.d.]; 73 female), the model had a Dice score of 0.830 +/- 0.107 (CI: 0.798-0.863) and median volume estimation error of 9.7% (IQR: 4.5-15.1). The model showed strong agreement with expert assessments, with r^2 values of 0.79, 0.98, and 0.97 across the test sets. Conclusion: The proposed deep learning method performed well in segmenting and quantifying the volume of ascites in concordance with expert radiologist assessments.

Despite the widespread applications of machine learning force field (MLFF) on solids and small molecules, there is a notable gap in applying MLFF to complex liquid electrolytes. In this work, we introduce BAMBOO (ByteDance AI Molecular Simulation Booster), a novel framework for molecular dynamics (MD) simulations, with a demonstration of its capabilities in the context of liquid electrolytes for lithium batteries. We design a physics-inspired graph equivariant transformer architecture as the backbone of BAMBOO to learn from quantum mechanical simulations. Additionally, we pioneer an ensemble knowledge distillation approach and apply it on MLFFs to improve the stability of MD simulations. Finally, we propose the density alignment algorithm to align BAMBOO with experimental measurements. BAMBOO demonstrates state-of-the-art accuracy in predicting key electrolyte properties such as density, viscosity, and ionic conductivity across various solvents and salt combinations. Our current model, trained on more than 15 chemical species, achieves the average density error of 0.01 g/cm^3 on various compositions compared with experimental data. Moreover, our model demonstrates transferability to molecules not included in the quantum mechanical dataset. We envision this work as paving the way to a "universal MLFF" capable of simulating properties of common organic liquids.

Semantic text classification has undergone significant advances in recent years due to the rise of large language models (LLMs) and their high dimensional embeddings. While LLM-embeddings are frequently used to store and retrieve text by semantic similarity in vector databases, the global structure semantic relationships in text corpora often remains opaque. Herein we propose a nested density clustering approach, to infer hierarchical trees of semantically related texts. The method starts by identifying texts of strong semantic similarity as it searches for dense clusters in LLM embedding space. As the density criterion is gradually relaxed, these dense clusters merge into more diffuse clusters, until the whole dataset is represented by a single cluster -- the root of the tree. By embedding dense clusters into increasingly diffuse ones, we construct a tree structure that captures hierarchical semantic relationships among texts. We outline how this approach can be used to classify textual data for abstracts of scientific abstracts as a case study. This enables the data-driven discovery research areas and their subfields without predefined categories. To evaluate the general applicability of the method, we further apply it to established benchmark datasets such as the 20 Newsgroups and IMDB 50k Movie Reviews, demonstrating its robustness across domains. Finally we discuss possible applications on scientometrics, topic evolution, highlighting how nested density trees can reveal semantic structure and evolution in textual datasets.

Many contrastive representation learning methods learn a single global representation of an entire image. However, dense contrastive representation learning methods such as DenseCL (Wang et al., 2021) can learn better representations for tasks requiring stronger spatial localization of features, such as multi-label classification, detection, and segmentation. In this work, we study how to improve the quality of the representations learned by DenseCL by modifying the training scheme and objective function, and propose DenseCL++. We also conduct several ablation studies to better understand the effects of: (i) various techniques to form dense negative pairs among augmentations of different images, (ii) cross-view dense negative and positive pairs, and (iii) an auxiliary reconstruction task. Our results show 3.5% and 4% mAP improvement over SimCLR (Chen et al., 2020a) andDenseCL in COCO multi-label classification. In COCO and VOC segmentation tasks, we achieve 1.8% and 0.7% mIoU improvements over SimCLR, respectively.

Large language models (LLMs) have emerged as a promising alternative to expensive human evaluations. However, the alignment and coverage of LLM-based evaluations are often limited by the scope and potential bias of the evaluation prompts and criteria. To address this challenge, we propose HD-Eval, a novel framework that iteratively aligns LLM-based evaluators with human preference via Hierarchical Criteria Decomposition. HD-Eval inherits the essence from the evaluation mindset of human experts and enhances the alignment of LLM-based evaluators by decomposing a given evaluation task into finer-grained criteria, aggregating them according to estimated human preferences, pruning insignificant criteria with attribution, and further decomposing significant criteria. By integrating these steps within an iterative alignment training process, we obtain a hierarchical decomposition of criteria that comprehensively captures aspects of natural language at multiple levels of granularity. Implemented as a white box, the human preference-guided aggregator is efficient to train and more explainable than relying solely on prompting, and its independence from model parameters makes it applicable to closed-source LLMs. Extensive experiments on three evaluation domains demonstrate the superiority of HD-Eval in further aligning state-of-the-art evaluators and providing deeper insights into the explanation of evaluation results and the task itself.

This paper poses two critical issues in evaluating base models (without post-training): (1) Unstable evaluation during training: in the early stages of pre-training, the models lack the capability to answer questions as required, leading to unstable evaluation results. This instability makes it difficult to provide solid conclusions to guide the training, especially for key experiments such as data ablation and scaling law. (2) Inconsistency between base and instruct models: base models generally exhibit poorer evaluation performance compared to corresponding instruct models. This gap poses a challenge for assessing whether a base model with better evaluation can truly lead to a better instruct model. To address these issues, we propose Base model Oriented Systematic Evaluation (BOSE), a method specifically designed to optimize the evaluation of base models. Specifically, BOSE introduces two key innovations: In-Context Light-instruction Prompt (ICLiP) for open-ended tasks and Blank-ppl for multi-choice tasks with candidate options, which transforms the standard perplexity (ppl) metric into a fill-in-the-blank format to mitigate early-stage evaluation fluctuations. Furthermore, we are the first to propose Kendall's rank correlation to quantitatively measure the evaluation stability and consistency. Experimental results demonstrate that BOSE significantly enhances both the stability of evaluations during pre-training and the consistency between base and instruct models, thereby providing more reliable guidance for the LLMs' training.

Evaluating whether text-to-image models follow explicit spatial instructions is difficult to automate. Object detectors may miss targets or return multiple plausible detections, and simple geometric tests can become ambiguous in borderline cases. Spatial evaluation is naturally a selective prediction problem, the checker may abstain when evidence is weak and report confidence so that results can be interpreted as a risk coverage tradeoff rather than a single score. We introduce SpatialBench-UC, a small, reproducible benchmark for pairwise spatial relations. The benchmark contains 200 prompts (50 object pairs times 4 relations) grouped into 100 counterfactual pairs obtained by swapping object roles. We release a benchmark package, versioned prompts, pinned configs, per-sample checker outputs, and report tables, enabling reproducible and auditable comparisons across models. We also include a lightweight human audit used to calibrate the checker's abstention margin and confidence threshold. We evaluate three baselines, Stable Diffusion 1.5, SD 1.5 BoxDiff, and SD 1.4 GLIGEN. The checker reports pass rate and coverage as well as conditional pass rates on decided samples. The results show that grounding methods substantially improve both pass rate and coverage, while abstention remains a dominant factor due mainly to missing detections.

Large language models (LLMs) have emerged as powerful tools for analyzing complex datasets. Recent studies demonstrate their potential to generate useful, personalized responses when provided with patient-specific health information that encompasses lifestyle, biomarkers, and context. As LLM-driven health applications are increasingly adopted, rigorous and efficient one-sided evaluation methodologies are crucial to ensure response quality across multiple dimensions, including accuracy, personalization and safety. Current evaluation practices for open-ended text responses heavily rely on human experts. This approach introduces human factors and is often cost-prohibitive, labor-intensive, and hinders scalability, especially in complex domains like healthcare where response assessment necessitates domain expertise and considers multifaceted patient data. In this work, we introduce Adaptive Precise Boolean rubrics: an evaluation framework that streamlines human and automated evaluation of open-ended questions by identifying gaps in model responses using a minimal set of targeted rubrics questions. Our approach is based on recent work in more general evaluation settings that contrasts a smaller set of complex evaluation targets with a larger set of more precise, granular targets answerable with simple boolean responses. We validate this approach in metabolic health, a domain encompassing diabetes, cardiovascular disease, and obesity. Our results demonstrate that Adaptive Precise Boolean rubrics yield higher inter-rater agreement among expert and non-expert human evaluators, and in automated assessments, compared to traditional Likert scales, while requiring approximately half the evaluation time of Likert-based methods. This enhanced efficiency, particularly in automated evaluation and non-expert contributions, paves the way for more extensive and cost-effective evaluation of LLMs in health.