NeurIPS 2025 论文列表

Achieving Artificial General Intelligence (AGI) requires AI agents that can not only make strategic decisions but also engage in flexible and meaningful communication. Inspired by Wittgenstein's language game theory, we propose that language agents can learn through in-context interaction rather than traditional multi-stage frameworks that separate decision-making from language expression. Using Werewolf, a social deduction game that tests language understanding, strategic interaction, and adaptability, as a test bed, we develop the Multi-agent Kahneman-Tversky's Optimization (MaKTO). MaKTO engages diverse models in extensive gameplay to generate unpaired desirable and unacceptable responses, then employs KTO to refine the model's decision-making process. In 9-player Werewolf games, MaKTO achieves a 61% average win rate across various models, outperforming GPT-4o and two-stage RL agents by relative improvements of 23.0% and 10.9%, respectively. Notably, MaKTO also demonstrates human-like performance, winning 60% against expert players and showing only 48.9% detectability in Turing-style blind tests. Code and data are available at project page https://reneeye.github.io/MaKTO.html.

Diffusion models have become prevalent in generative modeling due to their ability to sample from complex distributions. To improve the quality of generated samples and their compliance with user requirements, two commonly used methods are: (i) Alignment, which involves finetuning a diffusion model to align it with a reward; and (ii) Composition, which combines several pretrained diffusion models together, each emphasizing a desirable attribute in the generated outputs. However, trade-offs often arise when optimizing for multiple rewards or combining multiple models, as they can often represent competing properties. Existing methods cannot guarantee that the resulting model faithfully generates samples with all the desired properties. To address this gap, we propose a constrained optimization framework that unifies alignment and composition of diffusion models by enforcing that the aligned model satisfies reward constraints and/or remains close to each pretrained model. We provide a theoretical characterization of the solutions to the constrained alignment and composition problems and develop a Lagrangian-based primal-dual training algorithm to approximate these solutions. Empirically, we demonstrate our proposed approach in image generation, applying it to alignment and composition, and show that our aligned or composed model satisfies constraints effectively. Our implementation can be found at: https://github.com/shervinkhalafi/constrained_comp_align.

Denoiser models have become powerful tools for inverse problems, enabling the use of pretrained networks to approximate the score of a smoothed prior distribution. These models are often used in heuristic iterative schemes aimed at solving Maximum a Posteriori (MAP) optimisation problems, where the proximal operator of the negative log-prior plays a central role. In practice, this operator is intractable, and practitioners plug in a pretrained denoiser as a surrogate—despite the lack of general theoretical justification for this substitution. In this work, we show that a simple algorithm, closely related to several used in practice, provably converges to the proximal operator under a log-concavity assumption on the prior $p$. We show that this algorithm can be interpreted as a gradient descent on smoothed proximal objectives. Our analysis thus provides a theoretical foundation for a class of empirically successful but previously heuristic methods

Large Vision-Language Models (LVLMs) with discrete image tokenizers unify multimodal representations by encoding visual inputs into a finite set of tokens. Despite their effectiveness, we find that these models still hallucinate non-existent objects. We hypothesize that one reason is due to visual priors induced during training: when certain image tokens frequently co-occur in the same spatial regions and represent shared objects, they become strongly associated with the verbalizations of those objects. As a result, the model may hallucinate by evoking visually absent tokens that often co-occur with present ones. To test this assumption, we construct a co-occurrence graph of image tokens using a segmentation dataset and employ a Graph Neural Network (GNN) with contrastive learning followed by a clustering method to group tokens that frequently co-occur in similar visual contexts. We find that hallucinations predominantly correspond to clusters whose tokens dominate the input, and more specifically, that the visually absent tokens in those clusters show much higher correlation with hallucinated objects compared to tokens present in the image. Based on this observation, we propose a hallucination mitigation method that suppresses the influence of visually absent tokens by modifying latent image embeddings during generation. Experiments show our method reduces hallucinations while preserving expressivity.

Accurate, high-resolution ocean forecasting is crucial for maritime operations and environmental monitoring. While traditional numerical models are capable of producing sub-daily, eddy-resolving forecasts, they are computationally intensive and face challenges in maintaining accuracy at fine spatial and temporal scales. In contrast, recent data-driven approaches offer improved computational efficiency and emerging potential, yet typically operate at daily resolution and struggle with sub-daily predictions due to error accumulation over time. We introduce FuXi-Ocean, the first data-driven global ocean forecasting model achieving six-hourly predictions at eddy-resolving 1/12° spatial resolution, reaching depths of up to 1500 meters. The model architecture integrates a context-aware feature extraction module with a predictive network employing stacked attention blocks. The core innovation is the Mixture-of-Time (MoT) module, which adaptively integrates predictions from multiple temporal contexts by learning variable-specific reliability , mitigating cumulative errors in sequential forecasting. Through comprehensive experimental evaluation, FuXi-Ocean demonstrates superior skill in predicting key variables, including temperature, salinity, and currents, across multiple depths.

End-to-end learning has emerged as a transformative paradigm for autonomous driving. However, the inherently multimodal nature of driving behaviors remains a fundamental challenge to robust deployment. We propose DiffE2E, a diffusion-based end-to-end autonomous driving framework. The architecture first performs multi-scale alignment of perception features from multiple sensors via a hierarchical bidirectional cross-attention mechanism. Subsequently, we design a hybrid diffusion-regression-classification decoder based on the Transformer architecture, adopting a collaborative training paradigm to seamlessly fuse the strengths of diffusion and explicit strategies. DiffE2E conducts structured modeling in the latent space: diffusion captures the multimodal distribution of future trajectories, while regression and classification act as explicit strategies to precisely model key control variables such as velocity, enhancing both the precision and controllability of the model. A global condition integration module further enables deep fusion of perception features with high-level goals, significantly improving the quality of trajectory generation. The subsequent cross-attention mechanism facilitates efficient interaction between integrated features and hybrid latent variables, promoting joint optimization of diffusion and explicit strategies for structured output generation and thereby yielding more robust control. Experimental results demonstrate that DiffE2E achieves state-of-the-art performance on both CARLA closed-loop benchmarks and NAVSIM evaluations. The proposed unified framework that integrates diffusion and explicit strategies provides a generalizable paradigm for hybrid action representation and shows substantial potential for extension to broader domains, including embodied intelligence.

Large language models (LLMs) have been widely adopted across diverse domains of software engineering, such as code generation, program repair, and vulnerability detection. These applications require understanding beyond surface-level code patterns: value propagation, control flow, and interdependence between program elements. However, existing benchmarks primarily evaluate end-to-end outcomes, such as whether code is correctly repaired or generated, leaving the models' ability of program semantic reasoning underexplored. This work presents CoRe, a high-quality, human-verified benchmark designed to evaluate LLMs on fundamental static analysis tasks. CoRe includes 12,553 task instances spanning data dependency, control dependency, and information flow across programs written in C/C++, Java, and Python. To ensure semantic diversity and reasoning complexity, we propose a semantics-aware diverse sampling strategy that selects targets and task instances based on structural coverage and dependency depth. We evaluate 10 state-of-the-art LLMs and show that, while they perform well at identifying dependencies, models still struggle with tasks that require deeper semantic understanding and multi-step reasoning. We further conduct qualitative analyses to uncover key challenges, such as complex control structures and backward dependency patterns, offering insights into improving LLMs’ code reasoning capabilities.

Compositional Zero-Shot Learning (CZSL) aims to recognize novel attribute-object compositions based on the knowledge learned from seen ones. Existing methods suffer from performance degradation caused by the distribution shift of label space at test time, which stems from the inclusion of unseen compositions recombined from attributes and objects. To overcome the challenge, we propose a novel approach that accumulates comprehensive knowledge in both textual and visual modalities from unsupervised data to update multimodal prototypes at test time. Building on this, we further design an adaptive update weight to control the degree of prototype adjustment, enabling the model to flexibly adapt to distribution shift during testing. Moreover, a dynamic priority queue is introduced that stores high-confidence images to acquire visual knowledge from historical images for inference. Considering the semantic consistency of multimodal knowledge, we align textual and visual prototypes by multimodal collaborative representation learning. Extensive experiments indicate that our approach achieves state-of-the-art performance on four benchmark datasets under both closed-world and open-world settings. Code will be available at [https://github.com/xud-yan/TOMCAT](https://github.com/xud-yan/TOMCAT).

Preference-based reinforcement learning (PbRL) bypasses complex reward engineering by learning rewards directly from human preferences, enabling better alignment with human intentions. However, its effectiveness in multi-stage tasks, where agents sequentially perform sub-tasks (e.g., navigation, grasping), is limited by **stage misalignment**: Comparing segments from mismatched stages, such as movement versus manipulation, results in uninformative feedback, thus hindering policy learning. In this paper, we validate the stage misalignment issue through theoretical analysis and empirical experiments. To address this issue, we propose **ST**age-**A**l**I**gned **R**eward learning (STAIR), which first learns a stage approximation based on temporal distance, then prioritizes comparisons within the same stage. Temporal distance is learned via contrastive learning, which groups temporally close states into coherent stages, without predefined task knowledge, and adapts dynamically to policy changes. Extensive experiments demonstrate STAIR's superiority in multi-stage tasks and competitive performance in single-stage tasks. Furthermore, human studies show that stages approximated by STAIR are consistent with human cognition, confirming its effectiveness in mitigating stage misalignment.

Physical environments and circumstances are fundamentally dynamic, yet current 3D datasets and evaluation benchmarks tend to concentrate on either dynamic scenarios or dynamic situations in isolation, resulting in incomplete comprehension. To overcome these constraints, we introduce Situat3DChange, an extensive dataset supporting three situation-aware change understanding tasks following the perception-action model: 121K question-answer pairs, 36K change descriptions for perception tasks, and 17K rearrangement instructions for the action task. To construct this large-scale dataset, Situat3DChange leverages 11K human observations of environmental changes to establish shared mental models and shared situational awareness for human-AI collaboration. These observations, enriched with egocentric and allocentric perspectives as well as categorical and coordinate spatial relations, are integrated using an LLM to support understanding of situated changes. To address the challenge of comparing pairs of point clouds from the same scene with minor changes, we propose SCReasoner, an efficient 3D MLLM approach that enables effective point cloud comparison with minimal parameter overhead and no additional tokens required for the language decoder. Comprehensive evaluation on Situat3DChange tasks highlights both the progress and limitations of MLLMs in dynamic scene and situation understanding. Additional experiments on data scaling and cross-domain transfer demonstrate the task-agnostic effectiveness of using Situat3DChange as a training dataset for MLLMs. The established dataset and source code are publicly available at: https://github.com/RuipingL/Situat3DChange.

Randomized experiments are the preferred approach for evaluating the effects of interventions, but they are costly and often yield estimates with substantial uncertainty. On the other hand, in silico experiments leveraging foundation models offer a cost-effective alternative that can potentially attain higher statistical precision. However, the benefits of in silico experiments come with a significant risk: statistical inferences are not valid if the models fail to accurately predict experimental responses to interventions. In this paper, we propose a novel approach that integrates the predictions from multiple foundation models with experimental data while preserving valid statistical inference. Our estimator is consistent and asymptotically normal, with asymptotic variance no larger than the standard estimator based on experimental data alone. Importantly, these statistical properties hold even when model predictions are arbitrarily biased. Empirical results across several randomized experiments show that our estimator offers substantial precision gains, equivalent to a reduction of up to 20\% in the sample size needed to match the same precision as the standard estimator based on experimental data alone.

Boltzmann Generators have emerged as a promising machine learning tool for generating samples from equilibrium distributions of molecular systems using Normalizing Flows and importance weighting. Recently, Flow Matching has helped speed up Continuous Normalizing Flows (CNFs), scale them to more complex molecular systems, and minimize the length of the flow integration trajectories. We investigate the benefits of using path gradients to fine-tune CNFs initially trained by Flow Matching, in the setting where a target energy is known. Our experiments show that this hybrid approach yields up to a threefold increase in sampling efficiency for molecular systems, all while using the same model, a similar computational budget and without the need for additional sampling. Furthermore, by measuring the length of the flow trajectories during fine-tuning, we show that path gradients largely preserve the learned structure of the flow.

Unfolding networks are interpretable networks emerging from iterative algorithms, incorporate prior knowledge of data structure, and are designed to solve inverse problems like compressed sensing, which deals with recovering data from noisy, missing observations. Compressed sensing finds applications in critical domains, from medical imaging to cryptography, where adversarial robustness is crucial to prevent catastrophic failures. However, a solid theoretical understanding of the performance of unfolding networks in the presence of adversarial attacks is still in its infancy. In this paper, we study the adversarial generalization of unfolding networks when perturbed with $l_2$-norm constrained attacks, generated by the fast gradient sign method. Particularly, we choose a family of state-of-the-art overaparameterized unfolding networks and deploy a new framework to estimate their adversarial Rademacher complexity. Given this estimate, we provide adversarial generalization error bounds for the networks under study, which are tight with respect to the attack level. To our knowledge, this is the first theoretical analysis on the adversarial generalization of unfolding networks. We further present a series of experiments on real-world data, with results corroborating our derived theory, consistently for all data. Finally, we observe that the family's overparameterization can be exploited to promote adversarial robustness, shedding light on how to efficiently robustify neural networks.

Path integration is essential for spatial navigation. Experimental studies have identified neural correlates for path integration, but exactly how the neural system accomplishes this computation remains unresolved. Here, we adopt recurrent neural networks (RNNs) trained to perform a path integration task to explore this issue. After training, we borrow neuroscience prior knowledge and methods to unfold the black box of the trained model, including: clarifying neuron types based on their receptive fields, dissecting information flows between neuron groups by pruning their connections, and analyzing internal dynamics of neuron groups using the attractor framework. Intriguingly, we uncover a hierarchical information processing pathway embedded in the RNN model, along which velocity information of an agent is first forwarded to band cells, band and grid cells then coordinate to carry out path integration, and finally grid cells output the agent location. Inspired by the RNN-based study, we construct a neural circuit model, in which band cells form one-dimensional (1D) continuous attractor neural networks (CANNs) and serve as upstream neurons to support downstream grid cells to carry out path integration in the 2D space. Our study challenges the conventional view of considering grid cells as the principal velocity integrator, and supports a neural circuit model with the hierarchy of band and grid cells.

Multi-token prediction has emerged as a promising objective for improving language model pretraining, but its benefits have not consistently generalized to other settings such as fine-tuning. In this paper, we propose MuToR, a simple and effective approach to multi-token prediction that interleaves learnable register tokens into the input sequence, each tasked with predicting future targets. Compared to existing methods, MuToR offers several key advantages: it introduces only a negligible number of additional parameters, requires no architectural changes—ensuring compatibility with off-the-shelf pretrained language models—and remains aligned with the next-token pretraining objective, making it especially well-suited for supervised fine-tuning. Moreover, it naturally supports scalable prediction horizons. We demonstrate the effectiveness and versatility of MuToR across a range of use cases, including supervised fine-tuning, parameter-efficient fine-tuning (PEFT), and pretraining, on challenging generative tasks in both language and vision domains.

Meeting service-level objectives (SLOs) in Large Language Models (LLMs) serving is critical, but managing the high variability in load presents a significant challenge. Recent advancements in FP8 inference, backed by native hardware support, offer a potential solution: executing FP16 models by default, while switching to FP8 models during sudden load surges to achieve higher throughput at the cost of a slight quality degradation. Although this approach facilitates effective SLO management, it introduces additional memory overhead due to storing two versions of the same model. In response, this paper proposes NestedFP, an LLM serving technique that supports both FP16 and FP8 models in a memoryefficient manner by overlaying FP8 parameters onto FP16 parameters, allowing both models to share the same FP16 memory footprint. By leveraging a compact data format for the overlay and a specialized GEMM kernel optimized for this format, NestedFP ensures minimal degradation in both model quality and inference throughput across both FP8 and FP16 modes. NestedFP provides a flexible platform for dynamic, SLO-aware precision selection. The code is available at https://github.com/SNU-ARC/NestedFP.

Rotary Positional Encodings (RoPE) have emerged as a highly effective technique for one-dimensional sequences in Natural Language Processing spurring recent progress towards generalizing RoPE to higher-dimensional data such as images and videos. The success of RoPE has been thought to be due to its positional equivariance, i.e. its status as a \textit{relative} positional encoding. In this paper, we mathematically show RoPE to be one of the most general solutions for equivariant positional embedding in one-dimensional data. Moreover, we show Mixed RoPE to be the analogously general solution for $M$-dimensional data, if we require commutative generators -- a property necessary for RoPE's equivariance. However, we question the necessity of equivariance. We propose Spherical RoPE, a method analogous to Mixed RoPE, but with the assumption of anti-commutative generators -- relaxing the equivariant condition. Empirically, we find Spherical RoPE to have the equivalent learning behavior as its equivariant analogues. This strongly suggests that relative positional embeddings are not as important as is commonly believed. We expect this discovery to facilitate future work in positional encodings for vision that are faster and generalize better by removing the preconception that they must be relative.

In this paper, we study the evolution of tokens through the depth of encoder-only transformer models at inference time by modeling them as a system of particles interacting in a mean-field way and studying the corresponding dynamics. More specifically, we consider this problem in the moderate interaction regime, where the number $N$ of tokens is large and the inverse temperature parameter $\beta$ of the model scales together with $N$. In this regime, the dynamics of the system displays a multiscale behavior: a fast phase, where the token empirical measure collapses on a low-dimensional space, an intermediate phase, where the measure further collapses into clusters, and a slow one, where such clusters sequentially merge into a single one. We provide a rigorous characterization of the limiting dynamics in each of these phases and prove convergence in the above mentioned limit, exemplifying our results with some simulations.

This paper establishes the theoretical limits of graph clustering under the Popularity-Adjusted Block Model (PABM), addressing limitations of existing models. In contrast to the Stochastic Block Model (SBM), which assumes uniform vertex degrees, and to the Degree-Corrected Block Model (DCBM), which applies uniform degree corrections across clusters, PABM introduces separate popularity parameters for intra- and inter-cluster connections. Our main contribution is the characterization of the optimal error rate for clustering under PABM, which provides novel insights on clustering hardness: we demonstrate that unlike SBM and DCBM, cluster recovery remains possible in PABM even when traditional edge-density signals vanish, provided intra- and inter-cluster popularity coefficients differ. This highlights a dimension of degree heterogeneity captured by PABM but overlooked by DCBM: local differences in connectivity patterns can enhance cluster separability independently of global edge densities. Finally, because PABM exhibits a richer structure, its expected adjacency matrix has rank between $k$ and $k^2$, where $k$ is the number of clusters. As a result, spectral embeddings based on the top $k$ eigenvectors may fail to capture important structural information. Our numerical experiments on both synthetic and real datasets confirm that spectral clustering algorithms incorporating $k^2$ eigenvectors outperform traditional spectral approaches.