NeurIPS 2025 论文列表

Diffusion models have achieved state-of-the-art performance, demonstrating remarkable generalisation capabilities across diverse domains. However, the mechanisms underpinning these strong capabilities remain only partially understood. A leading conjecture, based on the manifold hypothesis, attributes this success to their ability to adapt to low-dimensional geometric structure within the data. This work provides evidence for this conjecture, focusing on how such phenomena could result from the formulation of the learning problem through score matching. We inspect the role of implicit regularisation by investigating the effect of smoothing minimisers of the empirical score matching objective. Our theoretical and empirical results confirm that smoothing the score function—or equivalently, smoothing in the log-density domain—produces smoothing tangential to the data manifold. In addition, we show that the manifold along which the diffusion model generalises can be controlled by choosing an appropriate smoothing.

We propose LiteReality, a novel pipeline that converts RGB-D scans of indoor environments into compact, realistic, and interactive 3D virtual replicas. LiteReality not only reconstructs scenes that visually resemble reality but also supports key features essential for graphics pipelines, such as object individuality, articulation, and high-quality physically based rendering (PBR) materials. At its core, LiteReality first performs scene understanding and parses the results into a coherent 3D layout and object set with the help of a structured scene graph. It then reconstructs the scene by retrieving the most visually similar artist-crafted 3D models from a curated asset database. The Material Painting module further enhances realism by recovering high-quality, spatially varying materials from observed images. Finally, the reconstructed scene is integrated into a simulation engine, where basic physical properties are assigned to enable interactive behavior. The resulting scenes are compact, editable, and fully compatible with standard graphics pipelines, making them suitable for applications in AR/VR, gaming, robotics, and digital-twin systems. In addition, LiteReality introduces a training-free object-retrieval module that achieves state-of-the-art similarity performance on the Scan2CAD dataset, along with a robust Material Painting module capable of transferring appearances from images of any style to 3D assets—even under severe misalignment, occlusion, and poor lighting. We demonstrate the effectiveness of LiteReality on both real-world scans and standard public datasets.

In this paper, we study the Karush-Kuhn-Tucker (KKT) points of the associated maximum-margin problem in homogeneous neural networks, including fully-connected and convolutional neural networks. In particular, We investigates the relationship between such KKT points across networks of different widths generated. We introduce and formalize the \textbf{KKT point embedding principle}, establishing that KKT points of a homogeneous network's max-margin problem ($P_{\Phi}$) can be embedded into the KKT points of a larger network's problem ($P_{\tilde{\Phi}}$) via specific linear isometric transformations. We rigorously prove this principle holds for neuron splitting in fully-connected networks and channel splitting in convolutional neural networks. Furthermore, we connect this static embedding to the dynamics of gradient flow training with smooth losses. We demonstrate that trajectories initiated from appropriately mapped points remain mapped throughout training and that the resulting $\omega$-limit sets of directions are correspondingly mapped , thereby preserving the alignment with KKT directions dynamically when directional convergence occurs. We conduct several experiments to justify that trajectories are preserved. Our findings offer insights into the effects of network width, parameter redundancy, and the structural connections between solutions found via optimization in homogeneous networks of varying sizes.

Behavioral cloning is a simple yet effective technique for learning sequential decision-making from demonstrations. Recently, it has gained prominence as the core of foundation models for the physical world, where achieving generalization requires countless demonstrations of a multitude of tasks. Typically, a human expert with full information on the task demonstrates a (nearly) optimal behavior. In this paper, we propose to hide some of the task's information from the demonstrator. This ``blindfolded'' expert is compelled to employ non-trivial *exploration* to solve the task. We show that cloning the blindfolded expert generalizes better to unseen tasks than its fully-informed counterpart. We conduct experiments of real-world robot peg insertion tasks with (limited) human demonstrations, alongside videogames from the Procgen benchmark. Additionally, we support our findings with theoretical analysis, which confirms that the generalization error scales with $\sqrt{I/m}$, where $I$ measures the amount of task information available to the demonstrator, and $m$ is the number of demonstrated tasks. Both theory and practice indicate that cloning blindfolded experts generalizes better with fewer demonstrated tasks. Project page with videos and code: [https://sites.google.com/view/blindfoldedexperts/home](https://sites.google.com/view/blindfoldedexperts/home)

While federated learning (FL) and differential privacy (DP) have been extensively studied, their application to automatic speech recognition (ASR) remains largely unexplored due to the challenges in training large transformer models. Specifically, large models further exacerbate issues in FL as they are particularly susceptible to gradient heterogeneity across layers, unlike the relatively uniform gradient behavior observed in shallow models. As a result, prior works struggle to converge with standard optimization techniques, even in the absence of DP mechanisms. To the best of our knowledge, no existing work establishes a competitive, practical recipe for FL with DP in the context of ASR. To address this gap, we establish **the first benchmark for FL with DP** in end-to-end ASR. Our approach centers on per-layer clipping and layer-wise gradient normalization: theoretical analysis reveals that these techniques together mitigate clipping bias and gradient heterogeneity across layers in deeper models. Consistent with these theoretical insights, our empirical results show that FL with DP is viable under strong privacy guarantees, provided a population of at least several million users. Specifically, we achieve user-level ($7.2$, $10^{-9}$)-DP (resp. ($4.5$, $10^{-9}$)-DP) with only a 1.3\% (resp. 4.6\%) absolute drop in word error rate when extrapolating to high (resp. low) population scales for FL with DP in ASR. Although our experiments focus on ASR, the underlying principles we uncover — particularly those concerning gradient heterogeneity and layer-wise gradient normalization — offer broader guidance for designing scalable, privacy-preserving FL algorithms for large models across domains. Code of all experiments and benchmarks is available at https://github.com/apple/ml-pfl4asr.

Recent advances in Visual Language Models (VLMs) have demonstrated exceptional performance in visual reasoning tasks. However, geo-localization presents unique challenges, requiring the extraction of multigranular visual cues from images and their integration with external world knowledge for systematic reasoning. Current approaches to geo-localization tasks often lack robust reasoning mechanisms and explainability, limiting their effectiveness. To address these limitations, we propose the Geo Reason Enhancement (GRE) Suite, a novel framework that augments VLMs with structured reasoning chains for accurate and interpretable location inference. The GRE Suite is systematically developed across three key dimensions: dataset, model, and benchmark. First, we introduce GRE30K, a high-quality geo-localization reasoning dataset designed to facilitate fine-grained visual and contextual analysis. Next, we present the GRE model, which employs a multi-stage reasoning strategy to progressively infer scene attributes, local details, and semantic features, thereby narrowing down potential geographic regions with enhanced precision. Finally, we construct the Geo Reason Evaluation Benchmark (GREval-Bench), a comprehensive evaluation framework that assesses VLMs across diverse urban, natural, and landmark scenes to measure both coarse-grained (e.g., country, continent) and fine-grained (e.g., city, street) localization performance. Experimental results demonstrate that GRE significantly outperforms existing methods across all granularities of geo-localization tasks, underscoring the efficacy of reasoning-augmented VLMs in complex geographic inference. Code and data will be released at https://anonymous.4open.science/r/GRE-74C0.

Large vision-language models (LVLMs) derive their capabilities from extensive training on vast corpora of visual and textual data. Empowered by large-scale parameters, these models often exhibit strong memorization of their training data, rendering them susceptible to membership inference attacks (MIAs). Existing MIA methods for LVLMs typically operate under white- or gray-box assumptions, by extracting likelihood-based features for the suspected data samples based on the target LVLMs. However, mainstream LVLMs generally only expose generated outputs while concealing internal computational features during inference, limiting the applicability of these methods. In this work, we propose the first black-box MIA framework for LVLMs, based on a prior knowledge-calibrated memory probing mechanism. The core idea is to assess the model memorization of the private semantic information embedded within the suspected image data, which is unlikely to be inferred from general world knowledge alone. We conducted extensive experiments across four LVLMs and three datasets. Empirical results demonstrate that our method effectively identifies training data of LVLMs in a purely black-box setting and even achieves performance comparable to gray-box and white-box methods. Further analysis reveals the robustness of our method against potential adversarial manipulations, and the effectiveness of the methodology designs. Our code and data are available at \url{https://github.com/spmede/KCMP}.

Large language models (LLMs) have shown that generative pretraining can distill vast world knowledge into compact token representations. While LLMs encapsulate extensive world knowledge, they remain limited in modeling the behavioral knowledge contained within user interaction histories. User behavior forms a distinct modality, where each action—defined by multi-dimensional attributes such as time, context, and transaction type—constitutes a behavioral token. Modeling these high-cardinality, sparse, and irregular sequences is challenging, and discriminative models often falter under limited supervision. To bridge this gap, we extend generative pretraining to user behavior, learning transferable representations from unlabeled behavioral data analogous to how LLMs learn from text. We present PANTHER, a hybrid generative–discriminative framework that unifies user behavior pretraining and downstream adaptation, enabling large-scale sequential user representation learning and real-time inference. PANTHER introduces: (1) Structured Tokenization to compress multi-dimensional transaction attributes into an interpretable vocabulary; (2) Sequence Pattern Recognition Module (SPRM) for modeling periodic transaction motifs; (3) a Unified User-Profile Embedding that fuses static demographics with dynamic transaction histories, enabling both personalized predictions and population-level knowledge transfer; and (4) Real-time scalability enabled by offline caching of pre-trained embeddings for millisecond-level inference.Fully deployed and operational online at WeChat Pay, PANTHER delivers a 25.6\% boost in next-transaction prediction HitRate@1 and a 38.6\% relative improvement in fraud detection recall over baselines. Cross-domain evaluations on public benchmarks (CCT, MBD, MovieLens-1M, Yelp) show strong generalization, achieving up to 21\% HitRate@1 gains over transformer baselines, establishing PANTHER as a scalable, high-performance framework for industrial user sequential behavior modeling.

Sparse and low-rank matrix composite approximation has emerged as a promising paradigm for compressing large language models (LLMs), offering a more flexible pruning structure than conventional methods based solely on sparse matrices. The significant variation in weight redundancy across layers, along with the differing rank and sparsity structures of weight matrices, makes identifying the globally optimal pruning structure extremely challenging. Existing methods often depend on uniform or manually designed heuristic rules to allocate weight sparsity across layers, subsequently compressing each matrix using matrix approximation techniques. Given the above theoretical difficulty in global compression of LLMs and the limited computational and data resources available compared to the training phase, we argue that a collaboration between learning and matrix approximation is essential for effective compression. In this paper, we propose a novel LLM compression framework based on generalized bilevel optimization that naturally formulates an effective collaborative mechanism. Specifically, the outer loop frames the weight allocation task as a probabilistic optimization problem, enabling the automatic learning of both layer-wise sparsities and matrix-wise retained ranks, while the inner loop solves the corresponding sparsity and rank-constrained model compression problem via matrix approximation. Our main technical contributions include two key innovations for efficiently solving this bilevel optimization problem. First, we introduce a truncated Gaussian prior-based probabilistic parameterization integrated with a policy gradient estimator, which avoids expensive backpropagation and stabilizes the optimization process. Second, we design an adapted QR-based matrix approximation algorithm that significantly accelerates inner loop computations. Extensive experiments on Phi-3 and the LLama-2/3 family demonstrate the effectiveness of our method. Notably, it maintains over 95\% zero-shot accuracy under 50\% sparsity and achieves up to 2× inference speedup.

Speculative decoding improves LLM inference by generating and verifying multiple tokens in parallel, but existing systems suffer from suboptimal performance due to a mismatch between dynamic speculation and static runtime assumptions. We present Yggdrasil, a co-designed system that enables latency-optimal speculative decoding through context-aware tree drafting and compiler-friendly execution. Yggdrasil introduces an equal-growth tree structure for static graph compatibility, a latency-aware optimization objective for draft selection, and stage-based scheduling to reduce overhead. Yggdrasil supports unmodified LLMs and achieves up to $3.98\times$ speedup over state-of-the-art baselines across multiple hardware setups.

Effective modelling of uncertain information is crucial for quantifying uncertainty. Dempster–Shafer evidence (DSE) theory is a widely recognized approach for handling uncertain information. However, current methods often neglect the inherent a priori information within data during modelling, and imbalanced data lead to insufficient attention to key information in the model. To address these limitations, this paper presents a dynamic learning strategy based on nonuniform splitting mechanism and Hilbert space mapping. First, the framework uses a nonuniform splitting mechanism to dynamically adjust the weights of data subsets and combines the diffusion factor to effectively incorporate the data a priori information, thereby flexibly addressing uncertainty and conflict. Second, the conflict in the information fusion process is reduced by Hilbert space mapping. Experimental results on multiple tasks show that the proposed method significantly outperforms state-of-the-art methods and effectively improves the performance of classification and low-light image enhancement (LLIE) tasks. The code is available at https://anonymous.4open.science/r/Third-ED16.

Recently, deep multi-agent reinforcement learning (MARL) has demonstrated promising performance for solving challenging tasks, such as long-term dependencies and non-Markovian environments. Its success is partly attributed to conditioning policies on large fixed context length. However, such large fixed context lengths may lead to limited exploration efficiency and redundant information. In this paper, we propose a novel MARL framework to obtain adaptive and effective contextual information. Specifically, we design a central agent that dynamically optimizes context length via temporal gradient analysis, enhancing exploration to facilitate convergence to global optima in MARL. Furthermore, to enhance the adaptive optimization capability of the context length, we present an efficient input representation for the central agent, which effectively filters redundant information. By leveraging a Fourier-based low-frequency truncation method, we extract global temporal trends across decentralized agents, providing an effective and efficient representation of the MARL environment. Extensive experiments demonstrate that the proposed method achieves state-of-the-art (SOTA) performance on long-term dependency tasks, including PettingZoo, MiniGrid, Google Research Football (GRF), and StarCraft Multi-Agent Challenge v2 (SMACv2).

Measuring progress is fundamental to the advancement of any scientific field. As benchmarks play an increasingly central role, they also grow more susceptible to distortion. Chatbot Arena has emerged as the go-to leaderboard for ranking the most capable AI systems. Yet, in this work we identify systematic issues that have resulted in a distorted playing field. We find that undisclosed private testing practices benefit a handful of providers who are able to test multiple variants before public release and retract scores if desired. We establish that the ability of these providers to choose the best score leads to biased Arena scores due to selective disclosure of performance results. At an extreme, we found one provider testing 27 private variants before making one model public at the second position on the leaderboard. We also establish that proprietary closed models are sampled at higher rates (number of battles) and have fewer models removed from the arena than open-weight and open-source alternatives. Both these policies lead to large data access asymmetries over time. The top two providers have individually received an estimated 19.2% and 20.4% of all data on the arena. In contrast, a combined 83 open-weight models have only received an estimated 29.7% of the total data. With conservative estimates, we show that access to Chatbot Arena data yields substantial benefits; even limited additional data can result in relative performance gains of up to 112% on ArenaHard, a test set from the arena distribution. Together, these dynamics result in overfitting to Arena-specific dynamics rather than general model quality. The Arena builds on the substantial efforts of both the organizers and an open community that maintains this valuable evaluation platform. We offer actionable recommendations to reform the Chatbot Arena's evaluation framework and promote fairer, more transparent benchmarking for the field.

Graph Neural Networks (GNNs) excel in graph mining tasks thanks to their message-passing mechanism, which aligns with the homophily assumption. However, connected nodes can also exhibit inconsistent behaviors, termed heterophilic patterns, sparking interest in heterophilic GNNs (HTGNNs). Although the message-passing mechanism seems unsuitable for heterophilic graphs owing to the propagation of dissimilar messages, it is still popular in HTGNNs and consistently achieves notable success. Some efforts have investigated such an interesting phenomenon, but are limited in the data perspective. The model-perspective understanding remains largely unexplored, which is conducive to guiding the designs of HTGNNs. To fill this gap, we build the connection between node discriminability and the compatibility matrix (CM). We reveal that the effectiveness of the message passing in HTGNNs may be credited to increasing the proposed Compatibility Matrix Discriminability (CMD). However, the issues of sparsity and noise pose great challenges to leveraging CM. Thus, we propose CMGNN, a novel approach to alleviate these issues while enhancing the CM and node embeddings explicitly. A thorough evaluation involving 13 datasets and comparison against 20 well-established baselines highlights the superiority of CMGNN.

Achieving fine-grained control over subject identity and semantic attributes (pose, style, lighting) in text-to-image generation, particularly for multiple subjects, often undermines the editability and coherence of Diffusion Transformers (DiTs). Many approaches introduce artifacts or suffer from attribute entanglement. To overcome these challenges, we propose a novel multi-subject controlled generation model XVerse. By transforming reference images into offsets for token-specific text-stream modulation, XVerse allows for precise and independent control for specific subject without disrupting image latents or features. Consequently, XVerse offers high-fidelity, editable multi-subject image synthesis with robust control over individual subject characteristics and semantic attributes. This advancement significantly improves personalized and complex scene generation capabilities.

Commuting Origin-destination (OD) flows, capturing daily population mobility of citizens, are vital for sustainable development across cities around the world. However, it is challenging to obtain the data due to the high cost of travel surveys and privacy concerns. Surprisingly, we find that satellite imagery, publicly available across the globe, contains rich urban semantic signals to support high-quality OD flow generation, with over 98\% expressiveness of traditional multisource hard-to-collect urban sociodemographic, economics, land use, and point of interest data. This inspires us to design a novel data generator, GlODGen (Global-scale OriginDestination Flow Generator), which can generate OD flow data for any cities of interest around the world. Specifically, GlODGen first leverages Vision-Language Geo-Foundation Models to extract urban semantic signals related to human mobility from satellite imagery. These features are then combined with population data to form region-level representations, which are used to generate OD flows via graph diffusion models. Extensive experiments on 4 continents and 6 representative cities show that GlODGen has great generalizability across diverse urban environments on different continents and can generate OD flow data for global cities highly consistent with real-world mobility data. We implement GlODGen as an automated tool, seamlessly integrating data acquisition and curation, urban semantic feature extraction, and OD flow generation together. It has been released at https://github.com/tsinghua-fib-lab/generate-od-pubtools.

Recent advances in Large Reasoning Models (LRMs) have demonstrated remarkable capabilities in solving complex tasks such as mathematics and coding. However, these models frequently exhibit a phenomenon known as *overthinking* during inference, characterized by excessive validation loops and redundant deliberation, leading to substantial computational overheads. In this paper, we aim to mitigate overthinking by investigating the underlying mechanisms from the perspective of mechanistic interpretability. We first showcase that the tendency of overthinking can be effectively captured by a single direction in the model's activation space and the issue can be eased by intervening the activations along this direction. However, this efficacy soon reaches a plateau and even deteriorates as the intervention strength increases. We therefore systematically explore the activation space and find that the overthinking phenomenon is actually tied to a low-dimensional manifold, which indicates that the limited effect stems from the noises introduced by the high-dimensional steering direction. Based on this insight, we propose **Manifold Steering**, a novel approach that elegantly projects the steering direction onto the low-dimensional activation manifold given the theoretical approximation of the interference noise. Extensive experiments on DeepSeek-R1 distilled models validate that our method reduces output tokens by up to 71\% while maintaining and even improving the accuracy on several mathematical benchmarks. Our method also exhibits robust cross-domain transferability, delivering consistent token reduction performance in code generation and knowledge-based QA tasks. Code is available at: https://github.com/Aries-iai/Manifold_Steering.

Discrete Flow-based Models (DFMs) are powerful generative models for high-quality discrete data but typically suffer from slow sampling speeds due to their reliance on iterative decoding processes. This reliance on a multi-step process originates from the factorization approximation of DFMs, which is necessary for handling high-dimensional data. In this paper, we analyze the factorization approximation error using Conditional Total Correlation (TC), and reveal its dependence on the coupling. To address the challenge of efficient few-step generation, we propose Rectified Discrete Flow (ReDi), a novel iterative method that reduces the underlying factorization error (measured as Conditional TC) by rectifying the coupling between source and target distributions. We theoretically prove that each ReDi step guarantees a monotonic decreasing Conditional TC, ensuring its convergence. Empirically, ReDi significantly reduces Conditional TC and enables few-step generation. Moreover, we demonstrate that the rectified couplings are well-suited for training efficient one-step models on image generation. ReDi offers a simple and theoretically grounded approach for tackling the few-step challenge, providing a new perspective on efficient discrete data synthesis. Code is available at https://github.com/Ugness/ReDi_discrete.

Virtual Screening (VS) is vital for drug discovery but struggles with low hit rates and high computational costs. While Active Learning (AL) has shown promise in improving the efficiency of VS, traditional methods rely on inflexible and handcrafted heuristics, limiting adaptability in complex chemical spaces, particularly in balancing molecular diversity and selection accuracy. To overcome these challenges, we propose GLARE, a reinforced active learning framework that reformulates VS as a Markov Decision Process (MDP). Using Group Relative Policy Optimization (GRPO), GLARE dynamically balances chemical diversity, biological relevance, and computational constraints, eliminating the need for inflexible heuristics. Experiments show GLARE outperforms state-of-the-art AL methods, with a 64.8% average improvement in Enrichment Factors (EF). Additionally, GLARE enhances the performance of VS foundation models like DrugCLIP, achieving up to an 8-fold improvement in EF$_{0.5\\%}$ with as few as 15 active molecules. These results highlight the transformative potential of GLARE for adaptive and efficient drug discovery.