NeurIPS 2025 论文列表

The scaling law for large language models (LLMs) depicts that the path towards machine intelligence necessitates training at large scale. Thus, companies continuously build large-scale GPU clusters, and launch training jobs that span over thousands of computing nodes. However, LLM pre-training presents unique challenges due to its complex communication patterns, where GPUs exchange data in sparse yet high-volume bursts within specific groups. Inefficient resource scheduling exacerbates bandwidth contention, leading to suboptimal training performance. This paper presents Arnold, a scheduling system summarizing our experience to effectively align LLM communication patterns to data center topology at scale. In-depth characteristic study is performed to identify the impact of physical network topology to LLM pre-training jobs. Based on the insights, we develop a scheduling algorithm to effectively align communication patterns to physical network topology in data centers. Through simulation experiments, we show the effectiveness of our algorithm in reducing the maximum spread of communication groups by up to $1.67$x. In production training, our scheduling system improves the end-to-end performance by $10.6\%$ when training with more than $9600$ Hopper GPUs, a significant improvement for our training pipeline.

Out-of-distribution (OOD) detection is crucial for ensuring the reliability and safety of machine learning models in real-world applications, where they frequently face data distributions unseen during training. Despite progress, existing methods are often vulnerable to spurious correlations that mislead models and compromise robustness. To address this, we propose SPROD, a novel prototype-based OOD detection approach that explicitly addresses the challenge posed by unknown spurious correlations. Our post-hoc method refines class prototypes to mitigate bias from spurious features without additional data or hyperparameter tuning, and is broadly applicable across diverse backbones and OOD detection settings. We conduct a comprehensive spurious correlation OOD detection benchmarking, comparing our method against existing approaches and demonstrating its superior performance across challenging OOD datasets, such as CelebA, Waterbirds, UrbanCars, Spurious Imagenet, and the newly introduced Animals MetaCoCo. On average, SPROD improves AUROC by 4.8% and FPR@95 by 9.4% over the second best.

The modeling of complicated time-evolving physical dynamics from partial observations is a long-standing challenge. Particularly, observations can be sparsely distributed in a seemingly random or unstructured manner, making it difficult to capture highly nonlinear features in a variety of scientific and engineering problems. However, existing data-driven approaches are often constrained by fixed spatial and temporal discretization. While some researchers attempt to achieve spatio-temporal continuity by designing novel strategies, they either overly rely on traditional numerical methods or fail to truly overcome the limitations imposed by discretization. To address these, we propose CoPS, a purely data-driven methods, to effectively model continuous physics simulation from partial observations. Specifically, we employ multiplicative filter network to fuse and encode spatial information with the corresponding observations. Then we customize geometric grids and use message-passing mechanism to map features from original spatial domain to the customized grids. Subsequently, CoPS models continuous-time dynamics by designing multi-scale graph ODEs, while introducing a Markov-based neural auto-correction module to assist and constrain the continuous extrapolations. Comprehensive experiments demonstrate that CoPS advances the state-of-the-art methods in space-time continuous modeling across various scenarios. The source code is available at~\url{https://github.com/Sunxkissed/CoPS}.

Multi-agent reinforcement learning (MARL), as a thriving field, explores how multiple agents independently make decisions in a shared dynamic environment. Due to environmental uncertainties, policies in MARL must remain robust to tackle the sim-to-real gap. We focus on robust two-player zero-sum Markov games (TZMGs) in offline settings, specifically on tabular robust TZMGs (RTZMGs). We propose a model-based algorithm (*RTZ-VI-LCB*) for offline RTZMGs, which is optimistic robust value iteration combined with a data-driven Bernstein-style penalty term for robust value estimation. By accounting for distribution shifts in the historical dataset, the proposed algorithm establishes near-optimal sample complexity guarantees under partial coverage and environmental uncertainty. An information-theoretic lower bound is developed to confirm the tightness of our algorithm's sample complexity, which is optimal regarding both state and action spaces. To the best of our knowledge, RTZ-VI-LCB is the first to attain this optimality, sets a new benchmark for offline RTZMGs, and is validated experimentally.

Post-training processes are essential phases in grounding pre-trained language models to real-world tasks, with learning from demonstrations or preference signals playing a crucial role in this adaptation. We present a unified theoretical framework bridging Supervised Fine-Tuning (SFT) and preference learning in Large Language Model (LLM) post-training. Through rigorous mathematical derivation, we demonstrate that both SFT and preference learning methods like Direct Preference Optimization (DPO) operate within the same optimal policy-reward subspace, with SFT representing a special case of implicit reward learning. Our analysis reveals a critical limitation in conventional SFT: the KL divergence term in distribution matching becomes constant with respect to the policy during optimization, failing to constrain model updates. To address this, we propose a simple yet effective learning rate reduction approach that yields significant performance improvements (up to \textbf{25\%} relative gain and \textbf{6\%} absolute win rate increase in instruction following tasks. Additionally, we derive alternative SFT objectives from various f-divergence functions that preserve the KL term during optimization, further enhancing post-DPO model performance. Finally, we extend the theoretical relationship between LLM logits and Q-functions from preference learning to the SFT context, providing mathematical derivations and experimental validation.

Reinforcement learning (RL) has shown promise in enhancing large language model (LLM) reasoning, yet progress towards broader capabilities is limited by the availability of high-quality, multi-domain datasets. This work introduces \ours, a 92K RL-for-reasoning dataset designed to address this gap, covering six reasoning domains: Math, Code, Science, Logic, Simulation, and Tabular, each with corresponding verifiers. We build \ours via a careful data-curation pipeline, including sourcing, deduplication, reward design, and domain-specific and difficulty-based filtering, to facilitate the systematic investigation of cross-domain RL generalization. Our study using \ours suggests the efficacy of a simple mixed-domain RL training approach and reveals several key aspects affecting cross-domain transferability. We further train two models {\ours}-7B and {\ours}-32B purely with RL on our curated data and observe largely improved performance over leading open RL reasoning model baselines, with gains of 7.3\% and 7.8\% respectively on an extensive 17-task, six-domain evaluation suite. We are releasing our dataset, code, and evaluation suite to the community, aiming to support further research and development of more general RL-enhanced reasoning models.

Video object removal has achieved advanced performance due to the recent success of video generative models. However, when addressing the side effects of objects, \textit{e.g.,} their shadows and reflections, existing works struggle to eliminate these effects for the scarcity of paired video data as supervision. This paper presents \method, termed \textbf{R}emove \textbf{O}bjects with \textbf{S}ide \textbf{E}ffects, a framework that systematically studies the object's effects on environment, which can be categorized into five common cases: shadows, reflections, light, translucency and mirror. Given the challenges of curating paired videos exhibiting the aforementioned effects, we leverage a 3D rendering engine for synthetic data generation. We carefully construct a fully-automatic pipeline for data preparation, which simulates a large-scale paired dataset with diverse scenes, objects, shooting angles, and camera trajectories. ROSE is implemented as an video inpainting model built on diffusion transformer. To localize all object-correlated areas, the entire video is fed into the model for reference-based erasing. Moreover, additional supervision is introduced to explicitly predict the areas affected by side effects, which can be revealed through the differential mask between the paired videos. To fully investigate the model performance on various side effect removal, we presents a new benchmark, dubbed ROSE-Bench, incorporating both common scenarios and the five special side effects for comprehensive evaluation. Experimental results demonstrate that \method achieves superior performance compared to existing video object erasing models and generalizes well to real-world video scenarios.

Test-Time Scaling (TTS) improves the performance of Large Language Models (LLMs) by using additional inference-time computation to explore multiple reasoning paths through search. Yet how to allocate a fixed rollout budget most effectively during search remains underexplored, often resulting in inefficient use of compute at test time. To bridge this gap, we formulate test-time search as a resource allocation problem and derive the optimal allocation strategy that maximizes the probability of obtaining a correct solution under a fixed rollout budget. Within this formulation, we reveal a core limitation of existing search methods: solution-level allocation tends to favor reasoning directions with more candidates, leading to theoretically suboptimal and inefficient use of compute. To address this, we propose Direction-Oriented Resource Allocation (DORA), a provably optimal method that mitigates this bias by decoupling direction quality from candidate count and allocating resources at the direction level. To demonstrate DORA’s effectiveness, we conduct extensive experiments on challenging mathematical reasoning benchmarks including MATH500, AIME2024, and AIME2025. The empirical results show that DORA consistently outperforms strong baselines with comparable computational cost, achieving state-of-the-art accuracy. We hope our findings contribute to a broader understanding of optimal TTS for LLMs.

Real-world classification datasets often contain label bias, where observed labels differ systematically from the true labels at different rates for different demographic groups. Machine learning models trained on such datasets may then exhibit disparities in predictive performance across these groups. In this work, we characterize the problem of learning fair classification models with respect to the underlying ground truth labels when given only label biased data. We focus on the particular fairness definition of group sufficiency, i.e. equal calibration of risk scores across protected groups. We theoretically show that enforcing fairness with respect to label biased data necessarily results in group miscalibration with respect to the true labels. We then propose a regularizer which minimizes an upper bound on the sufficiency gap by penalizing a conditional mutual information term. Across experiments on eight tabular, image, and text datasets with both synthetic and real label noise, we find that our method reduces the sufficiency gap by up to 7.2% with no significant decrease in overall accuracy.

In coded aperture snapshot spectral imaging (CASSI), the captured measurement entangles spatial and spectral information, posing a severely ill-posed inverse problem for hyperspectral images (HSIs) reconstruction. Moreover, the captured radiance inherently depends on scene illumination, making it difficult to recover the intrinsic spectral reflectance that remains invariant to lighting conditions. To address these challenges, we propose a chromaticity-intensity decomposition framework, which disentangles an HSI into a spatially smooth intensity map and a spectrally variant chromaticity cube. The chromaticity encodes lighting-invariant reflectance, enriched with high-frequency spatial details and local spectral sparsity. Building on this decomposition, we develop CIDNet—a Chromaticity-Intensity Decomposition unfolding network within a dual-camera CASSI system. CIDNet integrates a hybrid spatial-spectral Transformer tailored to reconstruct fine-grained and sparse spectral chromaticity and a degradation-aware, spatially-adaptive noise estimation module that captures anisotropic noise across iterative stages. Extensive experiments on both synthetic and real-world CASSI datasets demonstrate that our method achieves superior performance in both spectral and chromaticity fidelity. Code is released at: \url{https://github.com/xiaodongwo/CIDNet}.

As large language models (LLMs) become increasingly capable, security and safety evaluation are crucial. While current red teaming approaches have made strides in assessing LLM vulnerabilities, they often rely heavily on human input and lack comprehensive coverage of emerging attack vectors. This paper introduces AutoRedTeamer, a novel framework for fully automated, end-to-end red teaming against LLMs. AutoRedTeamer combines a multi-agent architecture with a memory-guided attack selection mechanism to enable continuous discovery and integration of new attack vectors. The dual-agent framework consists of a red teaming agent that can operate from high-level risk categories alone to generate and execute test cases, and a strategy proposer agent that autonomously discovers and implements new attacks by analyzing recent research. This modular design allows AutoRedTeamer to adapt to emerging threats while maintaining strong performance on existing attack vectors. We demonstrate AutoRedTeamer’s effectiveness across diverse evaluation settings, achieving 20% higher attack success rates on HarmBench against Llama-3.1-70B while reducing computational costs by 46% compared to existing approaches. AutoRedTeamer also matches the diversity of human-curated benchmarks in generating test cases, providing a comprehensive, scalable, and continuously evolving framework for evaluating the security of AI systems.

Large Vision-Language Models (LVLMs) have achieved significant success in multimodal tasks, with multimodal chain-of-thought (MCoT) further enhancing performance and interpretability. Recent MCoT methods fall into two categories: (i) Textual-MCoT (T-MCoT), which takes multimodal input and produces textual output; and (ii) Interleaved-MCoT (I-MCoT), which generates interleaved image-text outputs. Despite advances in both approaches, the mechanisms driving these improvements are not fully understood. To fill this gap, we first reveal that MCoT boosts LVLMs by incorporating $\textit{visual thoughts}$, which convey image information to the reasoning process regardless of the MCoT format, depending only on clarity and conciseness of expression. Furthermore, to explore visual thoughts systematically, we define four distinct forms of visual thought expressions and analyze them comprehensively. Our findings demonstrate that these forms differ in clarity and conciseness, yielding varying levels of MCoT improvement. Additionally, we explore the internal nature of visual thoughts, finding that visual thoughts serve as intermediaries between the input image and reasoning to deeper transformer layers, enabling more advanced visual information transmission. We hope that the visual thoughts can inspire further breakthroughs for future MCoT research.

In classification tasks, softmax functions are ubiquitously used as output activations to produce predictive probabilities. Such outputs only capture aleatoric uncertainty. To capture epistemic uncertainty, approximate Gaussian inference methods have been proposed. We develop a common formalism to describe such methods, which we view as outputting Gaussian distributions over the logit space. Predictives are then obtained as the expectations of the Gaussian distributions pushed forward through the softmax. However, such softmax Gaussian integrals cannot be solved analytically, and Monte Carlo (MC) approximations can be costly and noisy. We propose to replace the softmax activation with element-wise normCDF or sigmoid, which allows for the accurate sampling-free approximation of predictives. This also enables the approximation of the Gaussian pushforwards by Dirichlet distributions with moment matching. This approach entirely eliminates the runtime and memory overhead associated with MC sampling. We evaluate it combined with several approximate Gaussian inference methods (Laplace, HET, SNGP) on large- and small-scale datasets (ImageNet, CIFAR-100, CIFAR-10), demonstrating improved uncertainty quantification capabilities compared to softmax MC sampling. Our code is available at https://github.com/bmucsanyi/probit.

Relational databases underpin critical infrastructure across a wide range of domains, yet the design of generalizable pre-training strategies for learning from relational databases remains an open challenge due to task heterogeneity. Specifically, there exist many possible downstream tasks, as tasks are defined based on relational schema graphs, temporal dependencies, and SQL-defined label logics. An effective pre-training framework is desired to take these factors into account in order to obtain task-aware representations. By incorporating knowledge of the underlying distribution that drives label generation, downstream tasks can benefit from relevant side-channel information. To bridge this gap, we introduce Task Vector Estimation (TVE), a novel pre-training framework that constructs predictive supervisory signals via set-based aggregation over schema traversal graphs, explicitly modeling next-window relational dynamics. We formalize our approach through an information-theoretic lens, demonstrating that task-informed representations retain more relevant signals than those obtained without task priors. Extensive experiments on the RelBench benchmark show that TVE consistently outperforms traditional pre-training baselines. Our findings advocate for pre-training objectives that encode task heterogeneity and temporal structure as design principles for predictive modeling on relational databases. Our code is publicly available at https://github.com/quang-truong/task-vector-estimation.

Multivariate time series (MTS) classification has attracted increasing attention across various domains. Existing methods either decompose MTS into separate univariate series, ignoring inter-variable dependencies, or jointly model all variables, which may lead to over-smoothing and loss of semantic structure. These limitations become particularly pronounced when dealing with complex and heterogeneous variable types. To address these challenges, we propose SwinGroupNet (SGN), which explores a novel perspective for constructing variable interaction and temporal dependency. Specifically, SGN processes multi-scale time series using (1) Variable Group Embedding (VGE), which partitions variables into groups and performs independent group-wise embedding; (2) Multi-Scale Group Window Mixing (MGWM), which reconstructs variable interactions by modeling both intra-group and inter-group dependencies while extracting multi-scale temporal features; and (3) Periodic Window Shifting and Merging (PWSM), which exploits inherent periodic patterns to enable hierarchical temporal interaction and feature aggregation. Extensive experiments on diverse benchmark datasets from multiple domains demonstrate that SGN consistently achieves state-of-the-art performance, with an average improvement of 4.2% over existing methods. We release the source code at https://anonymous.4open.science/r/SGN.

Weak-to-strong generalization refers to the phenomenon where a stronger model trained under supervision from a weaker one can outperform its teacher. While prior studies aim to explain this effect, most theoretical insights are limited to abstract frameworks or linear/random feature models. In this paper, we provide a formal analysis of weak-to-strong generalization from a linear CNN (weak) to a two-layer ReLU CNN (strong). We consider structured data composed of label-dependent signals of varying difficulty and label-independent noise, and analyze gradient descent dynamics when the strong model is trained on data labeled by the pretrained weak model. Our analysis identifies two regimes—data-scarce and data-abundant—based on the signal-to-noise characteristics of the dataset, and reveals distinct mechanisms of weak-to-strong generalization. In the data-scarce regime, generalization occurs via benign overfitting or fails via harmful overfitting, depending on the amount of data, and we characterize the transition boundary. In the data-abundant regime, generalization emerges in the early phase through label correction, but we observe that overtraining can subsequently degrade performance.

Mathematical optimization is a fundamental tool for decision-making in a wide range of applications. However, in many real-world scenarios, the parameters of the optimization problem are not known a priori and must be predicted from contextual features. This gives rise to predict-then-optimize problems, where a machine learning model predicts problem parameters that are then used to make decisions via optimization. A growing body of work on decision-focused learning (DFL) addresses this setting by training models specifically to produce predictions that maximize downstream decision quality, rather than accuracy. While effective, DFL is computationally expensive, because it requires solving the optimization problem with the predicted parameters at each loss evaluation. In this work, we address this computational bottleneck for linear optimization problems, a common class of problems in both DFL literature and real-world applications. We propose a solver-free training method that exploits the geometric structure of linear optimization to enable efficient training with minimal degradation in solution quality. Our method is based on the insight that a solution is optimal if and only if it achieves an objective value that is at least as good as that of its adjacent vertices on the feasible polytope. Building on this, our method compares the estimated quality of the ground-truth optimal solution with that of its precomputed adjacent vertices, and uses this as loss function. Experiments demonstrate that our method significantly reduces computational cost while maintaining high decision quality.

With the rapid advancement of Artificial Intelligence Generated Content (AIGC) technologies, synthetic images have become increasingly prevalent in everyday life, posing new challenges for authenticity assessment and detection. Despite the effectiveness of existing methods in evaluating image authenticity and locating forgeries, these approaches often lack human interpretability and do not fully address the growing complexity of synthetic data. To tackle these challenges, we introduce FakeVLM, a specialized large multimodal model designed for both general synthetic image and DeepFake detection tasks. FakeVLM not only excels in distinguishing real from fake images but also provides clear, natural language explanations for image artifacts, enhancing interpretability. Additionally, we present FakeClue, a comprehensive dataset containing over 100,000 images across seven categories, annotated with fine-grained artifact clues in natural language. FakeVLM demonstrates performance comparable to expert models while eliminating the need for additional classifiers, making it a robust solution for synthetic data detection. Extensive evaluations across multiple datasets confirm the superiority of FakeVLM in both authenticity classification and artifact explanation tasks, setting a new benchmark for synthetic image detection. The code, model weights, and dataset can be found here: https://github.com/opendatalab/FakeVLM.

Automated bidding to optimize online advertising with various constraints, e.g. ROI constraints and budget constraints, is widely adopted by advertisers. A key challenge lies in designing algorithms for non-truthful mechanisms with ROI constraints. While prior work has addressed truthful auctions or non-truthful auctions with weaker benchmarks, this paper provides a significant improvement: We develop online bidding algorithms for repeated first-price auctions with ROI constraints, benchmarking against the optimal randomized strategy in hindsight. In the full feedback setting, where the maximum competing bid is observed, our algorithm achieves a near-optimal $\tilde O(\sqrt{T})$ regret bound, and in the bandit feedback setting (where the bidder only observes whether the bidder wins each auction), our algorithm attains $\tilde O(T^{3/4})$ regret bound.