NeurIPS 2025 论文列表

Effectively leveraging prior knowledge of a system’s physics is crucial for applications of machine learning to scientific domains. Previous approaches mostly focused on incorporating physical insights at the architectural level. In this paper, we propose a framework to leverage physical information directly into the loss function for prediction and generative modeling tasks on systems like molecules and spins. We derive energy loss functions assuming that each data sample is in thermal equilibrium with respect to an approximate energy landscape. By using the reverse KL divergence with a Boltzmann distribution around the data, we obtain the loss as an energy difference between the data and the model predictions. This perspective also recasts traditional objectives like MSE as energy-based, but with a physically meaningless energy. In contrast, our formulation yields physically grounded loss functions with gradients that better align with valid configurations, while being architecture-agnostic and computationally efficient. The energy loss functions also inherently respect physical symmetries. We demonstrate our approach on molecular generation and spin ground-state prediction and report significant improvements over baselines.

As large language models (LLMs) become widespread across diverse applications, concerns about the security and safety of LLM interactions have intensified. Numerous guardrail models and benchmarks have been developed to ensure LLM content safety. However, existing guardrail benchmarks are often built upon ad hoc risk taxonomies that lack a principled grounding in standardized safety policies, limiting their alignment with real-world operational requirements. Moreover, they tend to overlook domain-specific risks, while the same risk category can carry different implications across different domains. To bridge these gaps, we introduce PolyGuard, the first massive multi-domain safety policy-grounded guardrail dataset. PolyGuard offers: (1) broad domain coverage across eight safety-critical domains, such as finance, law, and codeGen; (2) policy-grounded risk construction based on authentic, domain-specific safety guidelines; (3) diverse interaction formats, encompassing declarative statements, questions, instructions, and multi-turn conversations; (4) advanced benign data curation via detoxification prompting to challenge over-refusal behaviors; and (5) \textbf{attack-enhanced instances} that simulate adversarial inputs designed to bypass guardrails. Based on PolyGuard, we benchmark 19 advanced guardrail models and uncover a series of findings, such as: (1) All models achieve varied F1 scores, with many demonstrating high variance across risk categories, highlighting their limited domain coverage and insufficient handling of domain-specific safety concerns; (2) As models evolve, their coverage of safety risks broadens, but performance on common risk categories may decrease; (3) All models remain vulnerable to optimized adversarial attacks. The policy-grounded \dataset establishes the first principled and comprehensive guardrail benchmark. We believe that \dataset and the unique insights derived from our evaluations will advance the development of policy-aligned and resilient guardrail systems.

Large Language Models (LLMs) offer promising capabilities for tackling complex reasoning tasks, including optimization problems. However, existing methods either rely on prompt engineering, which leads to poor generalization across problem types, or require costly supervised training. We introduce SolverLLM, a training-free framework that leverages test-time scaling to solve diverse optimization problems. Rather than solving directly, SolverLLM generates mathematical formulations and translates them into solver-ready code, guided by a novel Monte Carlo Tree Search (MCTS) strategy. To enhance the search process, we modify classical MCTS with (1) dynamic expansion for adaptive formulation generation, (2) prompt backpropagation to guide exploration via outcome-driven feedback, and (3) uncertainty backpropagation to incorporate reward reliability into decision-making. Experiments on six standard benchmark datasets demonstrate that SolverLLM outperforms both prompt-based and learning-based baselines, achieving strong generalization without additional training.

Dynamic Novel View Synthesis aims to generate photorealistic views of moving subjects from arbitrary viewpoints. This task is particularly challenging when relying on monocular video, where disentangling structure from motion is ill-posed and supervision is scarce. We introduce Video Diffusion-Aware Reconstruction (ViDAR), a novel 4D reconstruction framework that leverages personalised diffusion models to synthesise a pseudo multi-view supervision signal for training a Gaussian splatting representation. By conditioning on scene-specific features, ViDAR recovers fine-grained appearance details while mitigating artefacts introduced by monocular ambiguity. To address the spatio-temporal inconsistency of diffusion-based supervision, we propose a diffusion-aware loss function and a camera pose optimisation strategy that aligns synthetic views with the underlying scene geometry. Experiments on DyCheck, a challenging benchmark with extreme viewpoint variation, show that ViDAR outperforms all state-of-the-art baselines in visual quality and geometric consistency. We further highlight ViDAR’s strong improvement over baselines on dynamic regions and provide a new benchmark to compare performance in reconstructing motion-rich parts of the scene.

Counterfactual explanations play a pivotal role in explainable artificial intelligence (XAI) by offering intuitive, human-understandable alternatives that elucidate machine learning model decisions. Despite their significance, existing methods for generating counterfactuals often require constant access to the predictive model, involve computationally intensive optimization for each instance, and lack the flexibility to adapt to new user-defined constraints without retraining. In this paper, we propose DiCoFlex, a novel model-agnostic, conditional generative framework that produces multiple diverse counterfactuals in a single forward pass. Leveraging conditional normalizing flows trained solely on labeled data, DiCoFlex addresses key limitations by enabling real-time, user-driven customization of constraints such as sparsity and actionability at inference time. Extensive experiments on standard benchmark datasets show that DiCoFlex outperforms existing methods in terms of validity, diversity, proximity, and constraint adherence, making it a practical and scalable solution for counterfactual generation in sensitive decision-making domains.

We study the problem of sampling from a distribution under local differential privacy (LDP). Given a private distribution $P \in \mathcal{P}$, the goal is to generate a single sample from a distribution that remains close to $P$ in $f$-divergence while satisfying the constraints of LDP. This task captures the fundamental challenge of producing realistic-looking data under strong privacy guarantees. While prior work by Park et al. (NeurIPS'24) focuses on global minimax-optimality across a class of distributions, we take a local perspective. Specifically, we examine the minimax error in a neighborhood around a fixed distribution $P_0$, and characterize its exact value, which depends on both $P_0$ and the privacy level. Our main result shows that the local minimax error is determined by the global minimax error when the distribution class $\mathcal{P}$ is restricted to a neighborhood around $P_0$. To establish this, we (1) extend previous work from pure LDP to the more general functional LDP framework, and (2) prove that the globally optimal functional LDP sampler yields the optimal local sampler when constrained to distributions near $P_0$. Building on this, we also derive a simple closed-form expression for the locally minimax-optimal samplers which does not depend on the choice of $f$-divergence. We further argue that this local framework naturally models private sampling with public data, where the public data distribution is represented by $P_0$. In this setting, we empirically compare our locally optimal sampler to existing global methods, and demonstrate that it consistently outperforms global minimax samplers.

Multimodal Emotion Recognition in Conversations (MERC) enhances emotional understanding through the fusion of multimodal signals. However, unpredictable modality absence in real-world scenarios significantly degrades the performance of existing methods. Conventional missing-modality recovery approaches, which depend on training with complete multimodal data, often suffer from semantic distortion under extreme data distributions, such as fixed-modality absence. To address this, we propose the Federated Dialogue-guided and Semantic-Consistent Diffusion (FedDISC) framework, pioneering the integration of federated learning into missing-modality recovery. By federated aggregation of modality-specific diffusion models trained on clients and broadcasting them to clients missing corresponding modalities, FedDISC overcomes single-client reliance on modality completeness. Additionally, the DISC-Diffusion module ensures consistency in context, speaker identity, and semantics between recovered and available modalities, using a Dialogue Graph Network to capture conversational dependencies and a Semantic Conditioning Network to enforce semantic alignment. We further introduce a novel Alternating Frozen Aggregation strategy, which cyclically freezes recovery and classifier modules to facilitate collaborative optimization. Extensive experiments on the IEMOCAP, CMUMOSI, and CMUMOSEI datasets demonstrate that FedDISC achieves superior emotion classification performance across diverse missing modality patterns, outperforming existing approaches.

The current mainstream and state-of-the-art anomaly detection (AD) methods are substantially established on pretrained feature networks yielded by ImageNet pre- training. However, regardless of supervised or self-supervised pretraining, the pretraining process on ImageNet does not match the goal of anomaly detection (i.e., pretraining in natural images doesn’t aim to distinguish between normal and abnormal). Moreover, natural images and industrial image data in AD scenarios typically have the distribution shift. The two issues can cause ImageNet-pretrained features to be suboptimal for AD tasks. To further promote the development of the AD field, pretrained representations specially for AD tasks are eager and very valuable. To this end, we propose a novel AD representation learning framework specially designed for learning robust and discriminative pretrained representa- tions for industrial anomaly detection. Specifically, closely surrounding the goal of anomaly detection (i.e., focus on discrepancies between normals and anoma- lies), we propose angle- and norm-oriented contrastive losses to maximize the angle size and norm difference between normal and abnormal features simulta- neously. To avoid the distribution shift from natural images to AD images, our pretraining is performed on a large-scale AD dataset, RealIAD. To further alle- viate the potential shift between pretraining data and downstream AD datasets, we learn the pretrained AD representations based on the class-generalizable repre- sentation, residual features. For evaluation, based on five embedding-based AD methods, we simply replace their original features with our pretrained represen- tations. Extensive experiments on five AD datasets and five backbones consis- tently show the superiority of our pretrained features. The code is available at https://github.com/xcyao00/ADPretrain.

Large language models (LLMs) have become integral to a wide range of applications worldwide, driving an unprecedented global demand for effective multilingual capabilities. Central to achieving robust multilingual performance is the strategic allocation of language proportions within training corpora. However, determining optimal language ratios is highly challenging due to intricate cross-lingual interactions and sensitivity to dataset scale. This paper introduces CLIMB (Cross-Lingual Interaction-aware Multilingual Balancing), a novel framework designed to systematically optimize multilingual data allocation. At its core, CLIMB introduces a cross-lingual interaction-aware language ratio, explicitly quantifying each language’s effective allocation by capturing inter-language dependencies. Leveraging this ratio, CLIMB proposes a principled two-step optimization procedure—first equalizing marginal benefits across languages, then maximizing the magnitude of the resulting language allocation vectors—significantly simplifying the inherently complex multilingual optimization problem. Extensive experiments confirm that CLIMB can accurately measure cross-lingual interactions across various multilingual settings. LLMs trained with CLIMB-derived proportions consistently achieve state-of-the-art multilingual performance, even achieve competitive performance with open-sourced LLMs trained with more tokens.

Deep learning-based computational methods have achieved promising results in predicting protein-protein interactions (PPIs). However, existing benchmarks predominantly focus on isolated pairwise evaluations, overlooking a model's capability to reconstruct biologically meaningful PPI networks, which is crucial for biology research. To address this gap, we introduce PRING, the first comprehensive benchmark that evaluates PRotein-protein INteraction prediction from a Graph-level perspective. PRING curates a high-quality, multi-species PPI network dataset comprising 21,484 proteins and 186,818 interactions, with well-designed strategies to address both data redundancy and leakage. Building on this golden-standard dataset, we establish two complementary evaluation paradigms: (1) topology-oriented tasks, which assess intra and cross-species PPI network construction, and (2) function-oriented tasks, including protein complex pathway prediction, GO module analysis, and essential protein justification. These evaluations not only reflect the model's capability to understand the network topology but also facilitate protein function annotation, biological module detection, and even disease mechanism analysis. Extensive experiments on four representative model categories, consisting of sequence similarity-based, naive sequence-based, protein language model-based, and structure-based approaches, demonstrate that current PPI models have potential limitations in recovering both structural and functional properties of PPI networks, highlighting the gap in supporting real-world biological applications. We believe PRING provides a reliable platform to guide the development of more effective PPI prediction models for the community. The dataset and source code of PRING are available at https://github.com/SophieSarceau/PRING.

Medical Lay Language Generation (MLLG) plays a vital role in improving the accessibility of complex scientific content for broader audiences. Recent literature to MLLG commonly employ parameter-efficient fine-tuning methods such as Low-Rank Adaptation (LoRA) to fine-tuning large language models (LLMs) using paired expert-lay language datasets. However, LoRA struggles with the challenges posed by multi-source heterogeneous MLLG datasets. Specifically, through a series of exploratory experiments, we reveal that standard LoRA fail to meet the requirement for semantic fidelity and diverse lay-style generation in MLLG task. To address these limitations, we propose Magical, an asymmetric LoRA architecture tailored for MLLG under heterogeneous data scenarios. Magical employs a shared matrix A for abstractive summarization, along with multiple isolated matrices B for diverse lay-style generation. To preserve semantic fidelity during the lay language generation process, Magical introduces a Semantic Invariance Constraint to mitigate semantic subspace shifts on matrix A. Furthermore, to better adapt to diverse lay-style generation, Magical incorporates the Recommendation-guided Switch, an externally interface to prompt the LLM to switch between different matrices B. Experimental results on three real-world lay language generation datasets demonstrate that Magical consistently outperforms prompt-based methods, vanilla LoRA, and its recent variants, while also reducing trainable parameters by 31.66%. Our code is publicly available at https://github.com/tianlwang/Magical.git.

Recently, 3D Gaussian Splatting (3DGS) has achieved state-of-the-art rendering results. However, its efficiency relies on simplifications that disregard the thickness of Gaussian primitives and their overlapping interactions. These simplifications can lead to popping artifacts due to inaccurate sorting, thereby affecting the rendering quality. In this paper, we propose Screen-Aligned Primitives (SAP), an anisotropic kernel that generates primitives parallel to the image plane for each view. Our rasterization pipeline enables full per-pixel ordering in real time. Since the primitives are parallel for a given viewpoint, a single global sorting operation suffices for correct per-pixel depth ordering. We formulate 3D reconstruction as a combination of a 3D-consistent decoder and 2D view-specific primitives, and further propose a highly efficient decoder to ensure 3D consistency. Moreover, within our framework, the primitive function values remain consistent between view space and screen space, allowing arbitrary radial basis functions (RBFs) to represent the scene without introducing projection errors. Experiments on diverse datasets demonstrate that our method achieves state-of-the-art rendering quality while maintaining real-time performance.

Recent studies have shown LLMs possess some ability to improve their responses when given external feedback. However, it remains unclear how effectively and thoroughly these models can incorporate extrinsic feedback. In an ideal scenario, if LLMs receive near-perfect and complete feedback, we would expect them to fully integrate the feedback and reach correct solutions. In this paper, we systematically investigate LLMs’ ability to incorporate feedback by designing a controlled experimental environment. For each problem, a solver model attempts a solution, then a feedback generator with access to near-complete ground-truth answers produces targeted feedback, after which the solver tries again. We evaluate this pipeline across a diverse range of tasks, including math reasoning, knowledge reasoning, scientific reasoning, and general multi-domain evaluations with state-of-the-art language models including Claude 3.7 with extended thinking. Surprisingly, even under these near-ideal conditions, solver models consistently show resistance to feedback, a limitation that we term FEEDBACK FRICTION. To mitigate this limitation, we experiment with sampling-based strategies like progressive temperature increases and explicit rejection of previously attempted incorrect answers, which yield improvements but still fail to help models achieve target performance. We analyze FEEDBACK FRICTION and find that models’ confidence on specific questions, measured by semantic entropy, predicts feedback resistance: high-confidence predictions remain resistant to external correction. We hope that highlighting this issue in LLMs will help future research in self-improvement.

The convergence of online learning algorithms in games under self-play is a fundamental question in game theory and machine learning. Among various notions of convergence, last-iterate convergence is particularly desirable, as it reflects the actual decisions made by the learners and captures the day-to-day behavior of the learning dynamics. While many algorithms are known to converge in the average-iterate, achieving last-iterate convergence typically requires considerably more effort in both the design and the analysis of the algorithm. Somewhat surprisingly, we show in this paper that for a large family of games, there exists a simple black-box reduction that transforms the average iterates of an uncoupled learning dynamics into the last iterates of a new uncoupled learning dynamics, thus also providing a reduction from last-iterate convergence to average-iterate convergence. Our reduction applies to games where each player’s utility is linear in both their own strategy and the joint strategy of all opponents. This family includes two-player bimatrix games and generalizations such as multi-player polymatrix games. By applying our reduction to the Optimistic Multiplicative Weights Update algorithm, we obtain new state-of-the-art last-iterate convergence rates for uncoupled learning dynamics in multi-player zero-sum polymatrix games: (1) an $O(\frac{\log d}{T})$ last-iterate convergence rate under gradient feedback, representing an exponential improvement in the dependence on the dimension $d$ (i.e., the maximum number of actions available to either player); and (2) an $\tilde{O}(d^{\frac{1}{5}}T^{-\frac{1}{5}})$ last-iterate convergence rate under bandit feedback, improving upon the previous best rates of $\tilde{O}(\sqrt{d}T^{-\frac{1}{8}})$ and $\tilde{O}(\sqrt{d}T^{-\frac{1}{6}})$.

Recent advancements in mixed-modal generative have opened new avenues for developing unified biomedical assistants capable of analyzing biomedical images, answering complex questions about them, and generating multimodal patient reports. However, existing datasets face challenges such as small sizes, limited coverage of biomedical tasks and domains, and a reliance on narrow sources. To address these gaps, we present MedMax, a large-scale multimodal biomedical instruction-tuning dataset for mixed-modal foundation models. With 1.47 million instances, MedMax encompasses a diverse range of tasks, including interleaved image-text generation, biomedical image captioning and generation, visual chat, and report understanding. These tasks span knowledge across diverse biomedical domains, including radiology and histopathology, grounded in medical papers and YouTube videos. Subsequently, we fine-tune a mixed-modal foundation model on the MedMax dataset, achieving significant performance improvements: a 26% gain over the Chameleon model and an 18.3% improvement over GPT-4o across 12 downstream biomedical visual question-answering tasks. Finally, we introduce a unified evaluation suite for biomedical tasks to guide the development of mixed-modal biomedical AI assistants. We release the code, data, and model at https://mint-medmax.github.io/.

Diffusion models have transformed image synthesis through iterative denoising, by defining trajectories from noise to coherent data. While their capabilities are widely celebrated, a critical challenge remains unaddressed: ensuring responsible use by verifying whether an image originates from a model's training set, its novel generations or external sources. We introduce a framework that analyzes diffusion trajectories for this purpose. Specifically, we demonstrate that temporal dynamics across the entire trajectory allow for more robust classification and challenge the widely-adopted "Goldilocks zone" conjecture, which posits that membership inference is effective only within narrow denoising stages. More fundamentally, we expose critical flaws in current membership inference practices by showing that representative methods fail under distribution shifts or when model-generated data is present. For model attribution, we demonstrate a first white-box approach directly applicable to diffusion. Ultimately, we propose the unification of data provenance into a single, cohesive framework tailored to modern generative systems.

Unlocking deep and interpretable biological reasoning from complex genomic data remains a major AI challenge limiting scientific progress. While current DNA foundation models excel at representing sequences, they struggle with multi-step reasoning and lack transparent, biologically meaningful explanations. BioReason addresses this by tightly integrating a DNA foundation model with a large language model (LLM), enabling the LLM to directly interpret and reason over genomic information. Through supervised fine-tuning and reinforcement learning, BioReason learns to produce logical, biologically coherent deductions. It achieves major performance gains, boosting KEGG-based disease pathway prediction accuracy from 86% to 98% and improving variant effect prediction by an average of 15% over strong baselines. BioReason can reason over unseen biological entities and explain its decisions step by step, offering a transformative framework for interpretable, mechanistic AI in biology. All data, code, and checkpoints are available at [https://github.com/bowang-lab/BioReason](https://github.com/bowang-lab/BioReason).

We study Diffusion Schrödinger Bridge (DSB) models in the context of dynamical astrophysical systems, specifically tackling observational inverse prediction tasks within Giant Molecular Clouds (GMCs) for star formation. We introduce the Astro-DSB model, a variant of DSB with the pairwise domain assumption tailored for astrophysical dynamics. By investigating its learning process and prediction performance in both physically simulated data and in real observations (the Taurus B213 data), we present two main takeaways. First, from the astrophysical perspective, our proposed paired DSB method improves interpretability, learning efficiency, and prediction performance over conventional astrostatistical and other machine learning methods. Second, from the generative modeling perspective, probabilistic generative modeling reveals improvements over discriminative pixel-to-pixel modeling in Out-Of-Distribution (OOD) testing cases of physical simulations with unseen initial conditions and different dominant physical processes. Our study expands research into diffusion models beyond the traditional visual synthesis application and provides evidence of the models' learning abilities beyond pure data statistics, paving a path for future physics-aware generative models which can align dynamics between machine learning and real (astro)physical systems.

Class-imbalanced learning (CIL) on tabular data is important in many real-world applications where the minority class holds the critical but rare outcomes. In this paper, we present CLIMB, a comprehensive benchmark for class-imbalanced learning on tabular data. CLIMB includes 73 real-world datasets across diverse domains and imbalance levels, along with unified implementations of 29 representative CIL algorithms. Built on a high-quality open-source Python package with unified API designs, detailed documentation, and rigorous code quality controls, CLIMB supports easy implementation and comparison between different CIL algorithms. Through extensive experiments, we provide practical insights on method accuracy and efficiency, highlighting the limitations of naive rebalancing, the effectiveness of ensembles, and the importance of data quality. Our code, documentation, and examples are available at https://github.com/ZhiningLiu1998/imbalanced-ensemble.