NeurIPS 2025 论文列表

Accurately modeling the target-drug complex at atom level presents a significant challenge in the computer-aided drug design. Traditional methods that rely solely on rigid transformations often fail to capture the adaptive interactions between targets and drugs, particularly during substantial conformational changes in targets upon ligand binding, which becomes especially critical when learning target-drug interactions in drug design. Accurately modeling these changes is crucial for understanding target-drug interactions and improving drug efficacy. To address these challenges, we introduce DynaPhArM, an SE(3)-Equivariant Transformer model specifically designed to capture adaptive alterations occurring within target-drug interactions. DynaPhArM utilizes the cooperative scalar-vector representation, drug-specific embeddings, and a diffusion process to effectively model the evolving dynamics of interactions between targets and drugs. Furthermore, we integrate physical information and energetic principles that maintain essential geometric constraints, such as bond lengths, bond angles, van der Waals forces (vdW), within a multi-task learning (MTL) framework to enhance accuracy. Experimental results demonstrate that DynaPhArM achieves state-of-the-art performance with an overall root mean square deviation (RMSD) of 2.01 Å and a sc-RMSD of 0.29 Å while exhibiting higher success rates compared to existing methodologies. Additionally, DynaPhArM shows promise in enhancing drug specificity, thereby simulating how targets adapt to various drugs through precise modeling of atomic-level interactions and conformational flexibility.

Retrieval-Augmented Generation (RAG) based on knowledge graphs (KGs) enhances large language models (LLMs) by providing structured and interpretable external knowledge. However, existing KG-based RAG methods struggle to retrieve accurate and diverse information from text-rich KGs for complex real-world queries. Process Reward Models (PRMs) offer a way to align the retrieval process of KG-based RAG with query-specific knowledge requirements, but they heavily rely on process-level supervision signals that are expensive and hard to obtain on KGs. To address this challenge, we propose GraphFlow, a framework that efficiently retrieves accurate and diverse knowledge required for real-world queries from text-rich KGs. GraphFlow employs a transition-based flow matching objective to jointly optimize a retrieval policy and a flow estimator. The flow estimator factorizes the reward of the retrieval outcome into the intermediate retrieval states. Such reward factorization guides the retrieval policy to retrieve candidates from KGs in proportion to their reward. This allows GraphFlow to explore high-quality regions of KGs that yield diverse and relevant results. We evaluate GraphFlow on the STaRK benchmark, which includes real-world queries from multiple domains over text-rich KGs. GraphFlow outperforms strong KG-RAG baselines, including GPT-4o, by 10\% on average in hit rate and recall. It also shows strong generalization to unseen KGs, demonstrating its effectiveness and robustness.

World models represent a promising approach for training reinforcement learning agents with significantly improved sample efficiency. While most world model methods primarily rely on sequences of discrete latent variables to model environment dynamics, this compression often neglects critical visual details essential for reinforcement learning. Recent diffusion-based world models condition generation on a fixed context length of frames to predict the next observation, using separate recurrent neural networks to model rewards and termination signals. Although this architecture effectively enhances visual fidelity, the fixed context length approach inherently limits memory capacity. In this paper, we introduce EDELINE, a unified world model architecture that integrates state space models with diffusion models. Our approach outperforms existing baselines across visually challenging Atari 100k tasks, memory-demanding Crafter benchmark, and 3D first-person ViZDoom environments, demonstrating superior performance in all these diverse challenges. Code is available at https://github.com/LJH-coding/EDELINE.

Rectified Flows learn ODE vector fields whose trajectories are straight between source and target distributions, enabling near one-step inference. We show that this straight-path objective reveals fundamental failure modes: under deterministic training, low gradient variance drives memorization of arbitrary training pairings, even when interpolant lines between training pairs intersect. To analyze this mechanism, we study Gaussian-to-Gaussian transport and use the loss gradient variance across stochastic and deterministic regimes to characterize which vector fields optimization favors in each setting. We then show that, in a setting where all interpolating lines intersect, applying Rectified Flow yields the same specific pairings at inference as during training. More generally, we prove that a memorizing vector field exists even when training interpolants intersect, and that optimizing the straight-path objective converges to this ill-defined field. At inference, deterministic integration reproduces the exact training pairings. We validate our findings empirically on the CelebA dataset, confirming that deterministic interpolants induce memorization, while the injection of small noise restores generalization.

Diffusion policies have emerged as a mainstream paradigm for building vision-language-action (VLA) models. Although they demonstrate strong robot control capabilities, their training efficiency remains suboptimal. In this work, we identify a fundamental challenge in conditional diffusion policy training: when generative conditions are hard to distinguish, the training objective degenerates into modeling the marginal action distribution, a phenomenon we term loss collapse. To overcome this, we propose Cocos, a simple yet general solution that modifies the source distribution in the conditional flow matching to be condition-dependent. By anchoring the source distribution around semantics extracted from condition inputs, Cocos encourages stronger condition integration and prevents the loss collapse. We provide theoretical justification and extensive empirical results across simulation and real-world benchmarks. Our method achieves faster convergence and higher success rates than existing approaches, matching the performance of large-scale pre-trained VLAs using significantly fewer gradient steps and parameters. Cocos is lightweight, easy to implement, and compatible with diverse policy architectures, offering a general-purpose improvement to diffusion policy training.

Dexterous grasp generation is a fundamental challenge in robotics, requiring both grasp stability and adaptability across diverse objects and tasks. Analytical methods ensure stable grasps but are inefficient and lack task adaptability, while generative approaches improve efficiency and task integration but generalize poorly to unseen objects and tasks due to data limitations. In this paper, we propose a transfer-based framework for dexterous grasp generation, leveraging a conditional diffusion model to transfer high-quality grasps from shape templates to novel objects within the same category. Specifically, we reformulate the grasp transfer problem as the generation of an object contact map, incorporating object shape similarity and task specifications into the diffusion process. To handle complex shape variations, we introduce a dual mapping mechanism, capturing intricate geometric relationship between shape templates and novel objects. Beyond the contact map, we derive two additional object-centric maps, the part map and direction map, to encode finer contact details for more stable grasps. We then develop a cascaded conditional diffusion model framework to jointly transfer these three maps, ensuring their intra-consistency. Finally, we introduce a robust grasp recovery mechanism, identifying reliable contact points and optimizing grasp configurations efficiently. Extensive experiments demonstrate the superiority of our proposed method. Our approach effectively balances grasp quality, generation efficiency, and generalization performance across various tasks. Project homepage: https://cmtdiffusion.github.io/

Monte Carlo Tree Diffusion (MCTD) integrates diffusion models with structured tree search to enable effective trajectory exploration through stepwise reasoning. However, MCTD remains fundamentally limited by training trajectory lengths. While periodic replanning allows plan concatenation for longer plan generation, the planning process remains locally confined, as MCTD searches within individual trajectories without access to global context. We propose Compositional Monte Carlo Tree Diffusion (C-MCTD), a framework that elevates planning from individual trajectory optimization to reasoning over complete plan compositions. C-MCTD introduces three complementary components: (1) Online Composer, which performs globally-aware planning by searching across entire plan compositions; (2) Distributed Composer, which reduces search complexity through parallel exploration from multiple starting points; and (3) Preplan Composer, which accelerates inference by leveraging cached plan graphs.

This paper investigates the occlusion problems in virtual try-on (VTON) tasks. According to how they affect the try-on results, the occlusion issues of existing VTON methods can be grouped into two categories: (1) Inherent Occlusions, which are the ghosts of the clothing from reference input images that exist in the try-on results. (2) Acquired Occlusions, where the spatial structures of the generated human body parts are disrupted and appear unreasonable. To this end, we analyze the causes of these two types of occlusions, and propose a novel mask-free VTON framework based on our analysis to deal with these occlusions effectively. In this framework, we develop two simple-yet-powerful operations: (1) The background pre-replacement operation prevents the model from confusing the target clothing information with the human body or image background, thereby mitigating inherent occlusions. (2) The covering-and-eliminating operation enhances the model's ability of understanding and modeling human semantic structures, leading to more realistic human body generation and thus reducing acquired occlusions. Moreover, our method is highly generalizable, which can be applied in in-the-wild scenarios, and our proposed operations can also be easily integrated into different generative network architectures (e.g., GANs and diffusion models) in a plug-and-play manner. Extensive experiments on three VTON datasets validate the effectiveness and generalization ability of our method. Both qualitative and quantitative results demonstrate that our method outperforms recently proposed VTON benchmarks.

Optical flow estimation has achieved promising results in conventional scenes but faces challenges in high-speed and low-light scenes, which suffer from motion blur and insufficient illumination. These conditions lead to weakened texture and amplified noise and deteriorate the appearance saturation and boundary completeness of frame cameras, which are necessary for motion feature matching. In degraded scenes, the frame camera provides dense appearance saturation but sparse boundary completeness due to its long imaging time and low dynamic range. In contrast, the event camera offers sparse appearance saturation, while its short imaging time and high dynamic range gives rise to dense boundary completeness. Traditionally, existing methods utilize feature fusion or domain adaptation to introduce event to improve boundary completeness. However, the appearance features are still deteriorated, which severely affects the mostly adopted discriminative models that learn the mapping from visual features to motion fields and generative models that generate motion fields based on given visual features. So we introduce diffusion models that learn the mapping from noising flow to clear flow, which is not affected by the deteriorated visual features. Therefore, we propose a novel optical flow estimation framework Diff-ABFlow based on diffusion models with frame-event appearance-boundary fusion. Inspired by the appearance-boundary complementarity of frame and event, we propose an Attention-Guided Appearance-Boundary Fusion module to fuse frame and event. Based on diffusion models, we propose a Multi-Condition Iterative Denoising Decoder. Our proposed method can effectively utilize the respective advantages of frame and event, and shows great robustness to degraded input. In addition, we propose a dual-modal optical flow dataset for generalization experiments. Extensive experiments have verified the superiority of our proposed method. The code is released at <https://github.com/Haonan-Wang-aurora/Diff-ABFlow>.

Recent advancements in text-to-video (T2V) diffusion models have enabled high-fidelity and realistic video synthesis. However, current T2V models often struggle to generate physically plausible content due to their limited inherent ability to accurately understand physics. We found that while the representations within T2V models possess some capacity for physics understanding, they lag significantly behind those from recent video self-supervised learning methods. To this end, we propose a novel framework called {VideoREPA}, which distills physics understanding capability from video understanding foundation models into T2V models by aligning token-level relations. This closes the physics understanding gap and enables more physics-plausible generation. Specifically, we introduce the {Token Relation Distillation (TRD) loss}, leveraging spatio-temporal alignment to provide soft guidance suitable for finetuning powerful pre-trained T2V models—a critical departure from prior representation alignment (REPA) methods. To our knowledge, VideoREPA is the first REPA method designed for finetuning T2V models and specifically for injecting physical knowledge. Empirical evaluations show that VideoREPA substantially enhances the physics commonsense of baseline method, CogVideoX, achieving significant improvement on relevant benchmarks and demonstrating a strong capacity for generating videos consistent with intuitive physics. Code and more video results are available at https://videorepa.github.io/.

Recent advancements in diffusion policies have demonstrated promising performance in decision-making tasks. To align these policies with human preferences, a common approach is incorporating Preference-based Reinforcement Learning (PbRL) into policy tuning. However, since preference data is practically collected from populations with different backgrounds, a key challenge lies in handling the inherent uncertainties in people's preferences during policy updates. To address this challenge, we propose the Diff-UAPA algorithm, designed for uncertainty-aware preference alignment in diffusion policies. Specifically, Diff-UAPA introduces a novel iterative preference alignment framework in which the diffusion policy adapts incrementally to preferences from different user groups. To accommodate this online learning paradigm, Diff-UAPA employs a maximum posterior objective, which aligns the diffusion policy with regret-based preferences under the guidance of an informative Beta prior. This approach enables direct optimization of the diffusion policy without specifying any reward functions, while effectively mitigating the influence of inconsistent preferences across different user groups. We conduct extensive experiments across both simulated and real-world robotics tasks, and diverse human preference configurations, demonstrating the robustness and reliability of Diff-UAPA in achieving effective preference alignment. The project page is available at https://anonymous.4open.science/w/Diff-UAPA-5827.

Diffusion- and flow-based policies deliver state-of-the-art performance on long-horizon robotic manipulation and imitation-learning tasks. However, these controllers employ a fixed inference budget at every control step, regardless of task complexity, leading to computational inefficiency for simple subtasks while potentially underperforming on challenging ones. To address these issues, we introduce Difficulty-Aware Stochastic Interpolant Policy (DA-SIP), a framework that enables robotic controllers to adaptively adjust their integration horizon in real-time based on task difficulty. Our approach employs a difficulty classifier that analyzes RGB-D observations to dynamically select the step budget, the optimal solver variant, and ODE/SDE integration at each control cycle. DA-SIP builds upon the stochastic interpolant formulation to provide a unified framework that unlocks diverse training and inference configurations for diffusion- and flow-based policies. Through comprehensive benchmarks across diverse manipulation tasks, DA-SIP achieves 2.6-4.4× reduction in total computation time while maintaining task-success rates comparable to fixed maximum-computation baselines. By implementing adaptive computation within this framework, DA-SIP transforms generative robot controllers into efficient, task-aware systems that intelligently allocate inference resources where they provide the greatest benefit.

We propose Flow-GRPO, the first method to integrate online policy gradient reinforcement learning (RL) into flow matching models. Our approach uses two key strategies: (1) an ODE-to-SDE conversion that transforms a deterministic Ordinary Differential Equation (ODE) into an equivalent Stochastic Differential Equation (SDE) that matches the original model's marginal distribution at all timesteps, enabling statistical sampling for RL exploration; and (2) a Denoising Reduction strategy that reduces training denoising steps while retaining the original number of inference steps, significantly improving sampling efficiency without sacrificing performance. Empirically, Flow-GRPO is effective across multiple text-to-image tasks. For compositional generation, RL-tuned SD3.5-M generates nearly perfect object counts, spatial relations, and fine-grained attributes, increasing GenEval accuracy from $63\%$ to $95\%$. In visual text rendering, accuracy improves from $59\%$ to $92\%$, greatly enhancing text generation. Flow-GRPO also achieves substantial gains in human preference alignment. Notably, very little reward hacking occurred, meaning rewards did not increase at the cost of appreciable image quality or diversity degradation.

We propose a general framework for conditional sampling in PDE-based inverse problems, targeting the recovery of whole solutions from extremely sparse or noisy measurements. This is accomplished by a function-space diffusion model and plug-and-play guidance for conditioning. Our method first trains an unconditional discretization-agnostic denoising model using neural operator architectures. At inference, we refine the samples to satisfy sparse observation data via a gradient-based guidance mechanism. Through rigorous mathematical analysis, we extend Tweedie's formula to infinite-dimensional Hilbert spaces, providing the theoretical foundation for our posterior sampling approach. Our method (FunDPS) accurately captures posterior distribution in function spaces under minimal supervision and severe data scarcity. Across five PDE tasks with only 3\% observation, our method achieves an average 32\% accuracy improvement over state-of-the-art fixed-resolution diffusion baselines while reducing sampling steps by 4x. Furthermore, multi-resolution fine-tuning ensures strong cross-resolution generalizability and speedup. To the best of our knowledge, this is the first diffusion-based framework to operate independently of discretization, offering a practical and flexible solution for forward and inverse problems in the context of PDEs. Code is available at https://github.com/neuraloperator/FunDPS.

Latent Diffusion-based Text-to-Image (T2I) is a free image editing tool that typically reverses an image into noise, reconstructs it using its original text prompt, and then generates an edited version under a new target prompt. To preserve unaltered image content, features from the reconstruction are directly injected to replace selected features in the generation. However, this direct replacement often leads to feature incompatibility, compromising editing fidelity and limiting creative flexibility, particularly for non-rigid edits (\emph{e.g.}, structural or pose changes). In this paper, we aim to address these limitations by proposing \textbf{FSI-Edit}, a novel framework using frequency- and stochasticity-based feature injection for flexible image editing. First, FSI-Edit enhances feature consistency by injecting \emph{high-frequency} components of reconstruction features into generation features, mitigating incompatibility while preserving the editing ability for major structures encoded in low-frequency information. Second, it introduces controlled \emph{noise} into the replaced reconstruction features, expanding the generative space to enable diverse non-rigid edits beyond the original image’s constraints. Experiments on non-rigid edits, \emph{e.g.}, addition, deletion, and pose manipulation, demonstrate that FSI-Edit outperforms existing baselines in target alignment, semantic fidelity and visual quality. Our work highlights the critical roles of frequency-aware design and stochasticity in overcoming rigidity in diffusion-based editing.

Reinforcement learning (RL) has achieved significant success across a wide range of domains, however, most existing methods are formulated in discrete time. In this work, we introduce a novel RL method for continuous-time control, where stochastic differential equations govern state-action dynamics. Departing from traditional value function-based approaches, our key contribution is the characterization of continuous-time Q-functions via a martingale condition and the linking of diffusion policy scores to the action gradient of a learned continuous Q-function by the dynamic programming principle. This insight motivates Continuous Q-Score Matching (CQSM), a score-based policy improvement algorithm. Notably, our method addresses a long-standing challenge in continuous-time RL: preserving the action-evaluation capability of Q-functions without relying on time discretization. We further provide theoretical closed-form solutions for linear-quadratic (LQ) control problems within our framework. Numerical results in simulated environments demonstrate the effectiveness of our proposed method and compare it to popular baselines.

Paired RGB-thermal data is crucial for visual-thermal sensor fusion and cross-modality tasks, including important applications such as multi-modal image alignment and retrieval. However, the scarcity of synchronized and calibrated RGB-thermal image pairs presents a major obstacle to progress in these areas. To overcome this challenge, RGB-to-Thermal (RGB-T) image translation has emerged as a promising solution, enabling the synthesis of thermal images from abundant RGB datasets for training purposes. In this study, we propose ThermalGen, an adaptive flow-based generative model for RGB-T image translation, incorporating an RGB image conditioning architecture and a style-disentangled mechanism. To support large-scale training, we curated eight public satellite-aerial, aerial, and ground RGB-T paired datasets, and introduced three new large-scale satellite-aerial RGB-T datasets--DJI-day, Bosonplus-day, and Bosonplus-night--captured across diverse times, sensor types, and geographic regions. Extensive evaluations across multiple RGB-T benchmarks demonstrate that ThermalGen achieves comparable or superior translation performance compared to existing GAN-based and diffusion-based methods. To our knowledge, ThermalGen is the first RGB-T image translation model capable of synthesizing thermal images that reflect significant variations in viewpoints, sensor characteristics, and environmental conditions. Project page: http://xjh19971.github.io/ThermalGen

In this work, we present GPDiT, a Generative Pre-trained Autoregressive Diffusion Transformer that unifies the strengths of diffusion and autoregressive modeling for long-range video synthesis, within a continuous latent space. Instead of predicting discrete tokens, GPDiT autoregressively predicts future latent frames using a diffusion loss, enabling natural modeling of motion dynamics and semantic consistency across frames. This continuous autoregressive framework not only enhances generation quality but also endows the model with representation capabilities. Additionally, we introduce a lightweight causal attention variant and a parameter-free rotation-based time-conditioning mechanism, improving both the training and inference efficiency. Extensive experiments demonstrate that GPDiT achieves strong performance in video generation quality, video representation ability, and few-shot learning tasks, highlighting its potential as an effective framework for video modeling in continuous space.

Estimating scene lighting from a single image or video remains a longstanding challenge in computer vision and graphics. Learning-based approaches are constrained by the scarcity of ground-truth HDR environment maps, which are expensive to capture and limited in diversity. While recent generative models offer strong priors for image synthesis, lighting estimation remains difficult due to its reliance on indirect visual cues, the need to infer global (non-local) context, and the recovery of high-dynamic-range outputs. We propose LuxDiT, a novel data-driven approach that fine-tunes a video diffusion transformer to generate HDR environment maps conditioned on visual input. Trained on a large synthetic dataset with diverse lighting conditions, our model learns to infer illumination from indirect visual cues and generalizes effectively to real-world scenes. To improve semantic alignment between the input and the predicted environment map, we introduce a low-rank adaptation finetuning strategy using a collected dataset of HDR panoramas. Our method produces accurate lighting predictions with realistic angular high-frequency details, outperforming existing state-of-the-art techniques in both quantitative and qualitative evaluations.