NeurIPS 2025 论文列表

Image Auto-regressive (AR) models have emerged as a powerful paradigm of visual generative models. Despite their promising performance, they suffer from slow generation speed due to the large number of sampling steps required. Although Distilled Decoding 1 (DD1) was recently proposed to enable few-step sampling for image AR models, it still incurs significant performance degradation in the one-step setting, and relies on a pre-defined mapping that limits its flexibility. In this work, we propose a new method, Distilled Decoding 2 (DD2), to further advances the feasibility of one-step sampling for image AR models. Unlike DD1, DD2 does not without rely on a pre-defined mapping. We view the original AR model as a teacher model which provides the ground truth conditional score in the latent embedding space at each token position. Based on this, we propose a novel \emph{conditional score distillation loss} to train a one-step generator. Specifically, we train a separate network to predict the conditional score of the generated distribution and apply score distillation at every token position conditioned on previous tokens. Experimental results show that DD2 enables one-step sampling for image AR models with an minimal FID increase from 3.40 to 5.43 on ImageNet-256. Compared to the strongest baseline DD1, DD2 reduces the gap between the one-step sampling and original AR model by 67\%, with up to 12.3$\times$ training speed-up simultaneously. DD2 takes a significant step toward the goal of one-step AR generation, opening up new possibilities for fast and high-quality AR modeling. Code is available at https://github.com/imagination-research/Distilled-Decoding-2.

Vision-language-action (VLA) reasoning tasks require agents to interpret multimodal instructions, perform long-horizon planning, and act adaptively in dynamic environments. Existing approaches typically train VLA models in an end-to-end fashion, directly mapping inputs to actions without explicit reasoning, which hinders their ability to plan over multiple steps or adapt to complex task variations. In this paper, we propose ThinkAct, a dual-system framework that bridges high-level reasoning with low-level action execution via reinforced visual latent planning. ThinkAct trains a multimodal LLM to generate embodied reasoning plans guided by reinforcing action-aligned visual rewards based on goal completion and trajectory consistency. These reasoning plans are compressed into a visual plan latent that conditions a downstream action model for robust action execution on target environments. Extensive experiments on embodied reasoning and robot manipulation benchmarks demonstrate that ThinkAct enables few-shot adaptation, long-horizon planning, and self-correction behaviors in complex embodied AI tasks.

Foundation models have advanced computer vision by enabling strong performance across diverse tasks through large-scale pretraining and supervised fine-tuning. However, they may underperform in domains with distribution shifts and scarce labels, where supervised fine-tuning may be infeasible. While continued self-supervised learning for model adaptation is common for generative language models, this strategy has not proven effective for vision-centric encoder models. To address this challenge, we introduce a novel formulation of self-supervised fine-tuning for vision foundation models, where the model is adapted to a new domain without requiring annotations, leveraging only short multi-view object-centric videos. Our method is referred to as VESSA: **V**ideo-based obj**E**ct-centric **S**elf-**S**upervised **A**daptation for visual foundation models. VESSA's training technique is based on a self-distillation paradigm, where it is critical to carefully tune prediction heads and deploy parameter-efficient adaptation techniques – otherwise, the model may quickly forget its pretrained knowledge and reach a degraded state. VESSA benefits significantly from multi-view object observations sourced from different frames in an object-centric video, efficiently learning robustness to varied capture conditions, without the need of annotations. Through comprehensive experiments with 3 vision foundation models on 2 datasets, VESSA demonstrates consistent improvements in downstream classification tasks, compared to the base models and previous adaptation methods. Code is publicly available at https://github.com/jesimonbarreto/VESSA.

Graph kernels have emerged as a fundamental and widely adopted technique in graph machine learning. However, most existing graph kernel methods rely on fixed graph similarity estimation that cannot be directly optimized for task-specific objectives, leading to sub-optimal performance. To address this limitation, we propose a kernel-based learning framework called Hierarchical Shortest-Path Graph Kernel Network HSP-GKN, which seamlessly integrates graph similarity estimation with downstream tasks within a unified optimization framework. Specifically, we design a hierarchical shortest-path graph kernel that efficiently preserves both the semantic and structural information of a given graph by transforming it into hierarchical features used for subsequent neural network learning. Building upon this kernel, we develop a novel end-to-end learning framework that matches hierarchical graph features with learnable $hidden$ graph features to produce a similarity vector. This similarity vector subsequently serves as the graph embedding for end-to-end training, enabling the neural network to learn task-specific representations. Extensive experimental results demonstrate the effectiveness and superiority of the designed kernel and its corresponding learning framework compared to current competitors.

Using pre-trained models has been found to reduce the effect of data heterogeneity and speed up federated learning algorithms. Recent works have explored training-free methods using first- and second-order statistics to aggregate local client data distributions at the server and achieve high performance without any training. In this work, we propose a training-free method based on an unbiased estimator of class covariance matrices which only uses first-order statistics in the form of class means communicated by clients to the server. We show how these estimated class covariances can be used to initialize the global classifier, thus exploiting the covariances without actually sharing them. We also show that using only within-class covariances results in a better classifier initialization. Our approach improves performance in the range of 4-26% with exactly the same communication cost when compared to methods sharing only class means and achieves performance competitive or superior to methods sharing second-order statistics with dramatically less communication overhead. The proposed method is much more communication-efficient than federated prompt-tuning methods and still outperforms them. Finally, using our method to initialize classifiers and then performing federated fine-tuning or linear probing again yields better performance. Code is available at https://github.com/dipamgoswami/FedCOF.

We study the combinatorial semi-bandit problem where an agent selects a subset of base arms and receives individual feedback. While this generalizes the classical multi-armed bandit and has broad applicability, its scalability is limited by the high cost of combinatorial optimization, requiring oracle queries at *every* round. To tackle this, we propose oracle-efficient frameworks that significantly reduce oracle calls while maintaining tight regret guarantees. For worst-case linear rewards, our algorithms achieve $\tilde{O}(\sqrt{T})$ regret using only $O(\log\log T)$ oracle queries. We also propose covariance-adaptive algorithms that leverage noise structure for improved regret, and extend our approach to general (non-linear) rewards. Overall, our methods reduce oracle usage from linear to (doubly) logarithmic in time, with strong theoretical guarantees.

Recent advances in Large Language Models (LLMs) have spurred transformative applications in various domains, ranging from open-source to proprietary LLMs. However, jailbreak attacks, which aim to break safety alignment and user compliance by tricking the target LLMs into answering harmful and risky responses, are becoming an urgent concern. The practice of red-teaming for LLMs is to proactively explore potential risks and error-prone instances before the release of frontier AI technology. This paper proposes an agentic workflow to automate and scale the red-teaming process of LLMs through the Composition-of-Principles (CoP) framework, where human users provide a set of red-teaming principles as instructions to an AI agent to automatically orchestrate effective red-teaming strategies and generate jailbreak prompts. Distinct from existing red-teaming methods, our CoP framework provides a unified and extensible framework to encompass and orchestrate human-provided red-teaming principles to enable the automated discovery of new red-teaming strategies. When tested against leading LLMs, CoP reveals unprecedented safety risks by finding novel jailbreak prompts and improving the best-known single-turn attack success rate by up to 13.8 times.

Medicinal chemists often optimize drugs considering their 3D structures and designing structurally distinct molecules that retain key features, such as shapes, pharmacophores, or chemical properties. Previous deep learning approaches address this through supervised tasks like molecule inpainting or property-guided optimization. In this work, we propose a flexible zero-shot molecule manipulation method by navigating in a shared latent space of 3D molecules. We introduce a Variational AutoEncoder (VAE) for 3D molecules, named MolFLAE, which learns a fixed-dimensional, E(3)-equivariant latent space independent of atom counts. MolFLAE encodes 3D molecules using an E(3)-equivariant neural network into fixed number of latent nodes, distinguished by learned embeddings. The latent space is regularized, and molecular structures are reconstructed via a Bayesian Flow Network (BFN) conditioned on the encoder’s latent output. MolFLAE achieves competitive performance on standard unconditional 3D molecule generation benchmarks. Moreover, the latent space of MolFLAE enables zero-shot molecule manipulation, including atom number editing, structure reconstruction, and coordinated latent interpolation for both structure and properties. We further demonstrate our approach on a drug optimization task for the human glucocorticoid receptor, generating molecules with improved hydrophilicity while preserving key interactions, under computational evaluations. These results highlight the flexibility, robustness, and real-world utility of our method, opening new avenues for molecule editing and optimization.

The widespread use of diffusion models has led to an abundance of AI-generated data, raising concerns about model collapse---a phenomenon in which recursive iterations of training on synthetic data lead to performance degradation. Prior work primarily characterizes this collapse via variance shrinkage or distribution shift, but these perspectives miss practical manifestations of model collapse. This paper identifies a transition from generalization to memorization during model collapse in diffusion models, where models increasingly replicate training data instead of generating novel content during iterative training on synthetic samples. This transition is directly driven by the declining entropy of the synthetic training data produced in each training cycle, which serves as a clear indicator of model degradation. Motivated by this insight, we propose an entropy-based data selection strategy to mitigate the transition from generalization to memorization and alleviate model collapse. Empirical results show that our approach significantly enhances visual quality and diversity in recursive generation, effectively preventing collapse.

We present a three-stage framework for training deep learning models specializing in antibody sequence-structure co-design. We first pre-train a language model using millions of antibody sequence data. Then, we employ the learned representations to guide the training of a diffusion model for joint optimization over both sequence and structure of antibodies. During the final alignment stage, we optimize the model to favor antibodies with low repulsion and high attraction to the antigen binding site, enhancing the rationality and functionality of the designs. To mitigate conflicting energy preferences, we extend AbDPO (Antibody Direct Preference Optimization) to guide the model toward Pareto optimality under multiple energy-based alignment objectives. Furthermore, we adopt an iterative learning paradigm with temperature scaling, enabling the model to benefit from diverse online datasets without requiring additional data. In practice, our proposed methods achieve high stability and efficiency in producing a better Pareto front of antibody designs compared to top samples generated by baselines and previous alignment techniques. Through extensive experiments, we showcase the superior performance of our methods in generating nature-like antibodies with high binding affinity.

The advent of Machine Learning as a Service (MLaaS) has heightened the trade-off between model explainability and security. In particular, explainability techniques, such as counterfactual explanations, inadvertently increase the risk of model extraction attacks, enabling unauthorized replication of proprietary models. In this paper, we formalize and characterize the risks and inherent complexity of model reconstruction, focusing on the "oracle'' queries required for faithfully inferring the underlying prediction function. We present the first formal analysis of model extraction attacks through the lens of competitive analysis, establishing a foundational framework to evaluate their efficiency. Focusing on models based on additive decision trees (e.g., decision trees, gradient boosting, and random forests), we introduce novel reconstruction algorithms that achieve provably perfect fidelity while demonstrating strong anytime performance. Our framework provides theoretical bounds on the query complexity for extracting tree-based model, offering new insights into the security vulnerabilities of their deployment.

Molecular property prediction is a fundamental task in computational chemistry with critical applications in drug discovery and materials science. While recent works have explored Large Language Models (LLMs) for this task, they primarily rely on textual molecular representations such as SMILES/SELFIES, which can be ambiguous and structurally uninformative. In this work, we introduce MolVision, a novel approach that leverages Vision-Language Models (VLMs) by integrating both molecular structure images and textual descriptions to enhance property prediction. We construct a benchmark spanning nine diverse datasets, covering both classification and regression tasks. Evaluating nine different VLMs in zero-shot, few-shot, and fine-tuned settings, we find that visual information improves prediction performance, particularly when combined with efficient fine-tuning strategies such as LoRA. Our results reveal that while visual information alone is insufficient, multimodal fusion significantly enhances generalization across molecular properties. Adaptation of vision encoder for molecular images in conjunction with LoRA further improves the performance. The code and data is available at : https://molvision.github.io/MolVision/.

Pretrained vision-language models (VLMs), such as CLIP, have shown promising zero-shot out-of-distribution (OOD) detection capabilities by leveraging semantic similarities between input images and textual labels. However, most existing approaches focus solely on expanding the label space in the text domain, ignoring complementary visual cues that can further enhance discriminative power. In this paper, we introduce DualCnst, a novel framework that integrates text-image dual consistency for improved zero-shot OOD detection. Specifically, we generate synthetic images from both ID and mined OOD textual labels using a text-to-image generative model, and jointly evaluate each test image based on (i) its semantic similarity to class labels and (ii) its visual similarity to the synthesized images. The resulting unified score function effectively combines multimodal information without requiring access to in-distribution images or additional training. We further provide theoretical analysis showing that incorporating multimodal negative labels reduces score variance and improves OOD separability. Extensive experiments across diverse OOD benchmarks demonstrate that DualCnst achieves state-of-the-art performance while remaining scalable, data-agnostic, and fully compatible with prior text-only VLM-based methods.

Despite recent advances, vision-language models trained with standard contrastive objectives still struggle with compositional reasoning -- the ability to understand structured relationships between visual and linguistic elements. This shortcoming is largely due to the tendency of the text encoder to focus on individual words rather than their relations, a limitation reinforced by contrastive training that primarily aligns words with visual objects. In this paper, we introduce REconstruction and Alignment of text Descriptions (READ), a fine-tuning method designed to enhance compositional reasoning by adding two auxiliary objectives to the contrastive learning: (1) a token-level reconstruction objective, where a frozen pre-trained decoder reconstructs paraphrased captions based on the embedding of the original caption; and (2) a sentence-level alignment objective, which explicitly aligns paraphrased sentences in the embedding space. We show that READ-CLIP, a model derived by applying the READ method to the pre-trained CLIP model, achieves the state-of-the-art performance across five major compositional reasoning benchmarks, outperforming the strongest conventional fine-tuning baseline by up to 4.1%. Furthermore, applying READ to existing CLIP variants (including NegCLIP and FSC-CLIP) also improves performance on these benchmarks. Quantitative and qualitative analyses reveal that our proposed objectives -- reconstruction and alignment -- offer complementary benefits: the former encourages the encoder to capture relationships between words within a caption, while the latter ensures consistent representations for paraphrases expressed with different wording.

Chain-of-Thought (CoT) prompting plays an indispensable role in endowing large language models (LLMs) with complex reasoning capabilities. However, CoT currently faces two fundamental challenges: (1) Sufficiency, which ensures that the generated intermediate inference steps comprehensively cover and substantiate the final conclusion; and (2) Necessity, which identifies the inference steps that are truly indispensable for the soundness of the resulting answer. We propose a causal framework that characterizes CoT reasoning through the dual lenses of sufficiency and necessity. Incorporating causal Probability of Sufficiency and Necessity allows us not only to determine which steps are logically sufficient or necessary to the prediction outcome, but also to quantify their actual influence on the final reasoning outcome under different intervention scenarios, thereby enabling the automated addition of missing steps and the pruning of redundant ones. Extensive experimental results on various mathematical and commonsense reasoning benchmarks confirm substantial improvements in reasoning efficiency and reduced token usage without sacrificing accuracy. Our work provides a promising direction for improving LLM reasoning performance and cost-effectiveness. The code will be publicly available upon acceptance at: https://anonymous.4open.science/r/causalmath-1CEF.

Recent efforts to apply Large Language Models (LLMs) to time-series anomaly detection (TSAD) have yielded limited success, often performing worse than even simple methods. While prior work has focused solely on downstream performance evaluation, the fundamental question—why do LLMs struggle with TSAD?—has remained largely unexplored. In this paper, we present an in-depth analysis that identifies two core challenges in understanding complex temporal dynamics and accurately localizing anomalies. To address these challenges, we propose a simple yet effective method that combines statistical decomposition with index-aware prompting. Our method outperforms 21 existing prompting strategies on the AnomLLM benchmark, achieving up to a 66.6\% improvement in F1 score. We further compare LLMs with 16 non-LLM baselines on the TSB-AD benchmark, highlighting scenarios where LLMs offer unique advantages via contextual reasoning. Our findings provide empirical insights into how and when LLMs can be effective for TSAD. The code is publicly available at: https://github.com/junwoopark92/LLM-TSAD

Federated graph learning (FGL) is a privacy-preserving paradigm for modeling distributed graph data, designed to train a powerful global graph neural network. Existing FGL methods predominantly rely on label information during training, effective FGL in an unsupervised setting remains largely unexplored territory. In this paper, we address two key challenges in unsupervised FGL: 1) Local models tend to converge in divergent directions due to the lack of shared semantic information across clients. Then, how to align representation spaces among multiple clients is the first challenge. 2) Conventional federated weighted aggregation easily results in degrading the performance of the global model, then which raises another challenge, namely how to adaptively learn the global model parameters. In response to the two questions, we propose a tailored framework named FedPAM, which is composed of two modules: Representation Space Alignment (RSA) and Adaptive Global Parameter Learning (AGPL). RSA leverages a set of learnable anchors to define the global representation space, then local subgraphs are aligned with them through the fused Gromov-Wasserstein optimal transport, achieving the representation space alignment across clients. AGPL stacks local model parameters into third-order tensors, and adaptively integrates the global model parameters in a low-rank tensor space, which facilitates to fuse the high-order knowledge among clients. Extensive experiments on eight graph datasets are conducted, the results demonstrate that the proposed FedPAM is superior over classical and SOTA compared methods.

Graph Neural Networks operate through bottom-up message-passing, fundamentally differing from human visual perception, which intuitively captures global structures first. We investigate the underappreciated potential of vision models for graph understanding, finding they achieve performance comparable to GNNs on established benchmarks while exhibiting distinctly different learning patterns. These divergent behaviors, combined with limitations of existing benchmarks that conflate domain features with topological understanding, motivate our introduction of GraphAbstract. This benchmark evaluates models' ability to perceive global graph properties as humans do: recognizing organizational archetypes, detecting symmetry, sensing connectivity strength, and identifying critical elements. Our results reveal that vision models significantly outperform GNNs on tasks requiring holistic structural understanding and maintain generalizability across varying graph scales, while GNNs struggle with global pattern abstraction and degrade with increasing graph size. This work demonstrates that vision models possess remarkable yet underutilized capabilities for graph structural understanding, particularly for problems requiring global topological awareness and scale-invariant reasoning. These findings open new avenues to leverage this underappreciated potential for developing more effective graph foundation models for tasks dominated by holistic pattern recognition.

This position paper challenges the "scaling fundamentalism" dominating AI research, where unbounded growth in model size and computation has led to unsustainable environmental impacts and widening resource inequality. We argue that LLM development should be fundamentally reoriented toward capability-per-resource rather than capability alone. We present a theoretical framework demonstrating that resource-allocation decisions guided by gradient influence patterns can dramatically improve efficiency throughout the AI lifecycle. Our analysis shows that in transformer-based models, where a small fraction of parameters exert outsized influence (following heavy-tailed distributions), three critical insights emerge: (1) updating only high-influence parameters strictly outperforms full-parameter tuning on a performance-per-resource basis; (2) simple gradient norms provide computationally efficient proxies for identifying these high-influence components; and (3) coordinated parameter and data selection yields multiplicative efficiency gains, potentially reducing resource requirements by orders of magnitude. Building on these theoretical foundations, we propose a two-stage paradigm—marginal-return pretraining for foundation developers and influence-guided adaptation for downstream users—bridged by gradient blueprints, metadata describing which parameters matter most for various tasks. This capability-per-resource perspective transforms what were once considered pragmatic hardware workarounds into theoretically optimal strategies, democratizing access to cutting-edge AI capabilities while significantly reducing environmental impact. By embedding resource consciousness into how we develop, adapt, and evaluate models, we can reshape AI progress toward a more sustainable and equitable future.