NeurIPS 2025 论文列表

Multimodal time series forecasting is foundational in various fields, such as utilizing satellite imagery and numerical data for predicting typhoons in climate science. However, existing multimodal approaches primarily focus on utilizing text data to help time series forecasting, leaving the visual data in existing time series datasets underexplored. Furthermore, it is challenging for models to effectively capture the physical information embedded in visual data, such as satellite imagery's temporal and geospatial context, which extends beyond images themselves. To address this gap, we propose physics-informed positional encoding (PIPE), a lightweight method that embeds physical information into vision language models (VLMs). PIPE introduces two key innovations: (1) a physics-informed positional indexing scheme for mapping physics to positional IDs, and (2) a variant-frequency positional encoding mechanism for encoding frequency information of physical variables and sequential order of tokens within the embedding space. By preserving both the physical information and sequential order information, PIPE significantly improves multimodal alignment and forecasting accuracy. Through the experiments on the most representative and the largest open-sourced satellite image dataset, PIPE achieves state-of-the-art performance in both deep learning forecasting and climate domain methods, demonstrating superiority across benchmarks, including a 12\% improvement in typhoon intensity forecasting over prior works.

System identification involving the geometry, appearance, and physical properties from video observations is a challenging task with applications in robotics and graphics. Recent approaches have relied on fully differentiable Material Point Method (MPM) and rendering for simultaneous optimization of these properties. However, they are limited to simplified object-environment interactions with planar colliders and fail in more challenging scenarios where objects collide with non-planar surfaces. We propose AS-DiffMPM, a differentiable MPM framework that enables physical property estimation with arbitrarily shaped colliders. Our approach extends existing methods by incorporating a differentiable collision handling mechanism, allowing the target object to interact with complex rigid bodies while maintaining end-to-end optimization. We show AS-DiffMPM can be easily interfaced with various novel view synthesis methods as a framework for system identification from visual observations.

Hand-Object Interaction (HOI) generation has significant application potential. However, current 3D HOI motion generation approaches heavily rely on predefined 3D object models and lab-captured motion data, limiting generalization capabilities. Meanwhile, HOI video generation methods prioritize pixel-level visual fidelity, often sacrificing physical plausibility. Recognizing that visual appearance and motion patterns share fundamental physical laws in the real world, we propose a novel framework that combines visual priors and dynamic constraints within a synchronized diffusion process to generate the HOI video and motion simultaneously. To integrate the heterogeneous semantics, appearance, and motion features, our method implements tri-modal adaptive modulation for feature aligning, coupled with 3D full-attention for modeling inter- and intra-modal dependencies. Furthermore, we introduce a vision-aware 3D interaction diffusion model that generates explicit 3D interaction sequences directly from the synchronized diffusion outputs, then feeds them back to establish a closed-loop feedback cycle. This architecture eliminates dependencies on predefined object models or explicit pose guidance while significantly enhancing video-motion consistency. Experimental results demonstrate our method's superiority over state-of-the-art approaches in generating high-fidelity, dynamically plausible HOI sequences, with notable generalization capabilities in unseen real-world scenarios. Project page at [https://droliven.github.io/SViMo_project](https://droliven.github.io/SViMo_project).

Recently, physics-informed neural networks (PINNs) have gained attention in the scientific community for their potential to solve partial differential equations (PDEs). However, they face challenges related to resource efficiency and slow convergence. Adaptive sampling methods, which prioritize collocation points with high residuals, improve both efficiency and accuracy. However, these methods often neglect points with medium or low residuals, which can affect stability as the complexity of the model increases. In this paper, we investigate this limitation and show that high residual-based approaches require stricter learning rate bounds to ensure stability. To address this, we propose a Langevin dynamics-based Adaptive Sampling (LAS) framework that is robust to various learning rates and model complexities. Our experiments demonstrate that the proposed method outperforms existing approaches in terms of relative $L^{2}$ error, and stability across a range of environments, including high-dimensional PDEs where Monte Carlo integration-based methods typically suffer from instability.

Transformers have demonstrated effectiveness in solving partial differential equations (PDEs). However, extending them to solve PDEs on complex geometries remains a challenge. In this work, we propose SpiderSolver, a geometry-aware transformer that introduces spiderweb tokenization for handling complex domain geometry and irregularly discretized points. Our method partitions the irregular spatial domain into spiderweb-like patches, guided by the domain boundary geometry. SpiderSolver leverages a coarse-grained attention mechanism to capture global interactions across spiderweb tokens and a fine-grained attention mechanism to refine feature interactions between the domain boundary and its neighboring interior points. We evaluate SpiderSolver on PDEs with diverse domain geometries across seven datasets, including cars, airfoils, blood flow in the human thoracic aorta, as well as canonical cases governed by the Navier-Stokes, Darcy flow, elasticity, and plasticity equations. Experimental results demonstrate that SpiderSolver consistently achieves state-of-the-art performance across different datasets and metrics, with better generalization ability in the OOD setting. The code is available at https://github.com/Kai-Qi/SpiderSolver.

Uncertainty estimation is crucial for ensuring the reliability of machine learning models in safety-critical applications. Evidential Deep Learning (EDL) offers a principled framework by modeling predictive uncertainty through Dirichlet distributions over class probabilities. However, existing EDL methods predominantly rely on level-0 hard labels, which supervised a uncertainty-aware model with full certainty. We argue that hard labels not only fail to capture epistemic uncertainty but also obscure the aleatoric uncertainty arising from inherent data noise and label ambiguity. As a result, EDL models often produce degenerate Dirichlet distributions that collapse to near-deterministic outputs. To overcome these limitations, we propose a vicinal risk minimization paradigm for EDL by incorporating level-1 supervision in the form of vicinally smoothed conditional label distributions. This richer supervision exposes the model to local label uncertainty, enhancing aleatoric uncertainty quantification, while also mitigating the degeneration of the Dirichlet distribution into a Dirac delta function, thereby improving epistemic uncertainty modeling. Extensive experiments show that our approach consistently outperforms standard EDL baselines across synthetic datasets, covariate-shifted out-of-distribution generalization tasks, and out-of-distribution detection benchmarks, providing more reliable uncertainty estimates.

In recent years, diffusion models trained on equilibrium molecular distributions have proven effective for sampling biomolecules. Beyond direct sampling, the score of such a model can also be used to derive the forces that act on molecular systems. However, while classical diffusion sampling usually recovers the training distribution, the corresponding energy-based interpretation of the learned score is often inconsistent with this distribution, even for low-dimensional toy systems. We trace this inconsistency to inaccuracies of the learned score at very small diffusion timesteps, where the model must capture the correct evolution of the data distribution. In this regime, diffusion models fail to satisfy the Fokker--Planck equation, which governs the evolution of the score. We interpret this deviation as the source of the observed inconsistencies and propose an energy-based diffusion model with a Fokker--Planck-derived regularization term to enforce consistency. We demonstrate our approach by sampling and simulating multiple biomolecular systems, including fast-folding proteins, and by introducing a state-of-the-art transferable Boltzmann emulator for dipeptides that supports simulation and achieves improved consistency and efficient sampling. Our code and self-contained JAX and PyTorch notebooks are available at https://github.com/noegroup/ScoreMD.

Open-vocabulary part segmentation (OVPS) struggles with structurally connected boundaries due to the inherent conflict between continuous image features and discrete classification mechanism. To address this, we propose PBAPS, a novel training-free framework specifically designed for OVPS. PBAPS leverages structural knowledge of object-part relationships to guide a progressive segmentation from objects to fine-grained parts. To further improve accuracy at challenging boundaries, we introduce a Boundary-Aware Refinement (BAR) module that identifies ambiguous boundary regions by quantifying classification uncertainty, enhances the discriminative features of these ambiguous regions using high-confidence context, and adaptively refines part prototypes to better align with the specific image. Experiments on Pascal-Part-116, ADE20K-Part-234, PartImageNet demonstrate that PBAPS significantly outperforms state-of-the-art methods, achieving 46.35\% mIoU and 34.46\% bIoU on Pascal-Part-116. Our code is available at https://github.com/TJU-IDVLab/PBAPS.

Deep learning models are increasingly deployed in safety-critical tasks where predictions must satisfy hard constraints, such as physical laws, fairness requirements, or safety limits. However, standard architectures lack built-in mechanisms to enforce such constraints, and existing approaches based on regularization or projection are often limited to simple constraints, computationally expensive, or lack feasibility guarantees. This paper proposes a model-agnostic framework for enforcing input-dependent linear equality and inequality constraints on neural network outputs. The architecture combines a task network trained for prediction accuracy with a safe network trained using decision rules from the stochastic and robust optimization literature to ensure feasibility across the entire input space. The final prediction is a convex combination of the two subnetworks, guaranteeing constraint satisfaction during both training and inference without iterative procedures or runtime optimization. We prove that the architecture is a universal approximator of constrained functions and derive computationally tractable formulations based on linear decision rules. Empirical results on benchmark regression tasks show that our method consistently satisfies constraints while maintaining competitive accuracy and low inference latency.

Image geolocalization is a fundamental yet challenging task, aiming at inferring the geolocation on Earth where an image is taken. State-of-the-art methods employ either grid-based classification or gallery-based image-location retrieval, whose spatial generalizability significantly suffers if the spatial distribution of test images does not align with the choices of grids and galleries. Recently emerging generative approaches, while getting rid of grids and galleries, use raw geographical coordinates and suffer quality losses due to their lack of multi-scale information. To address these limitations, we propose a multi-scale latent diffusion model called LocDiff for image geolocalization. We developed a novel positional encoding-decoding framework called Spherical Harmonics Dirac Delta (SHDD) Representations, which encodes points on a spherical surface (e.g., geolocations on Earth) into a Hilbert space of Spherical Harmonics coefficients and decodes points (geolocations) by mode-seeking on spherical probability distributions. We also propose a novel SirenNet-based architecture (CS-UNet) to learn an image-based conditional backward process in the latent SHDD space by minimizing a latent KL-divergence loss. To the best of our knowledge, LocDiff is the first image geolocalization model that performs latent diffusion in a multi-scale location encoding space and generates geolocations under the guidance of images. Experimental results show that LocDiff can outperform all state-of-the-art grid-based, retrieval-based, and diffusion-based baselines across 5 challenging global-scale image geolocalization datasets, and demonstrates significantly stronger generalizability to unseen geolocations.

In this work, we propose using a unified representation, termed **Factorized Features**, for low-level vision tasks, where we test on **Single Image Super-Resolution (SISR)** and **Image Compression**. Motivated by the shared principles between these tasks, they require recovering and preserving fine image details, whether by enhancing resolution for SISR or reconstructing compressed data for Image Compression. Unlike previous methods that mainly focus on network architecture, our proposed approach utilizes a basis-coefficient decomposition as well as an explicit formulation of frequencies to capture structural components and multi-scale visual features in images, which addresses the core challenges of both tasks. We replace the representation of prior models from simple feature maps with Factorized Features to validate the potential for broad generalizability. In addition, we further optimize the compression pipeline by leveraging the mergeable-basis property of our Factorized Features, which consolidates shared structures on multi-frame compression. Extensive experiments show that our unified representation delivers state-of-the-art performance, achieving an average relative improvement of 204.4\% in PSNR over the baseline in Super-Resolution (SR) and 9.35\% BD-rate reduction in Image Compression compared to the previous SOTA.

Military weapon systems and command-and-control infrastructure augmented by artificial intelligence (AI) have seen rapid development and deployment in recent years. However, the sociotechnical impacts of AI on combat systems, military decision-making, and the norms of warfare have been understudied. We focus on a specific subset of lethal autonomous weapon systems (LAWS) that use AI for targeting or battlefield decisions. We refer to this subset as AI-powered lethal autonomous weapon systems (AI-LAWS) and argue that they introduce novel risks—including unanticipated escalation, poor reliability in unfamiliar environments, and erosion of human oversight—all of which threaten both military effectiveness and the openness of AI research. These risks cannot be addressed by high-level policy alone; effective regulation must be grounded in the technical behavior of AI models. We argue that AI researchers must be involved throughout the regulatory lifecycle. Thus, we propose a clear, behavior-based definition of AI-LAWS—systems that introduce unique risks through their use of modern AI—as a foundation for technically grounded regulation, given that existing frameworks do not distinguish them from conventional LAWS. Using this definition, we propose several technically-informed policy directions and invite greater participation from the AI research community in military AI policy discussions.

Autoregressive (AR) models, common in sequence generation, are limited in many biological tasks like de novo peptide sequencing and protein modeling by their unidirectional nature, failing to capture crucial global bidirectional token dependencies. Non-Autoregressive (NAR) models offer holistic, bidirectional representations but face challenges with generative coherence and scalability. To transcend this, we propose a hybrid framework enhancing AR generation by dynamically integrating rich contextual information from non-autoregressive mechanisms. Our approach couples a shared input encoder with two decoders: a non-autoregressive one learning latent bidirectional biological features, and an AR decoder synthesizing the biological sequence by leveraging these bidirectional features. A novel cross-decoder attention module enables the AR decoder to iteratively query and integrate these bidirectional features, enriching its predictions. This synergy is cultivated via a tailored training strategy with importance annealing for balanced objectives and cross-decoder gradient blocking for stable, focused learning. Evaluations on a demanding 9-species benchmark of de novo peptide sequencing task show our model substantially surpasses AR and NAR baselines. It uniquely harmonizes AR stability with NAR contextual awareness, delivering robust, superior performance on diverse downstream data. This research advances biological sequence modeling techniques and contributes a novel architectural paradigm for augmenting AR models with enhanced bidirectional understanding for complex sequence generation. Our code is available on GitHub: https://github.com/BEAM-Labs/denovo

White matter tractography is an advanced neuroimaging technique that reconstructs the 3D white matter pathways of the brain from diffusion MRI data. It can be framed as a pathfinding problem aiming to infer neural fiber trajectories from noisy and ambiguous measurements, facing challenges such as crossing, merging, and fanning white-matter configurations. In this paper, we propose a novel tractography method that leverages Transformers to model the sequential nature of white matter streamlines, enabling the prediction of fiber directions by integrating both the trajectory context and current diffusion MRI measurements. To incorporate spatial information, we utilize CNNs that extract microstructural features from local neighborhoods around each voxel. By combining these complementary sources of information, our approach improves the precision and completeness of neural pathway mapping compared to traditional tractography models. We evaluate our method with the Tractometer toolkit, achieving competitive performance against state-of-the-art approaches, and present qualitative results on the TractoInferno dataset, demonstrating strong generalization to real-world data. The code attached to this submission will be made publicly available upon acceptance.

Invariant Point Attention (IPA) is a key algorithm for geometry-aware modeling in structural biology, central to many protein and RNA models. However, its quadratic complexity limits the input sequence length. We introduce FlashIPA, a factorized reformulation of IPA that leverages hardware-efficient FlashAttention to achieve linear scaling in GPU memory and wall-clock time with sequence length. FlashIPA matches or exceeds standard IPA performance while substantially reducing computational costs. FlashIPA extends training to previously unattainable lengths, and we demonstrate this by re-training generative models without length restrictions and generating structures of thousands of residues. FlashIPA is available at https://github.com/flagshippioneering/flash_ipa.

Neural operators or emulators for PDEs trained on data from numerical solvers are conventionally assumed to be limited by their training data's fidelity. We challenge this assumption by identifying "emulator superiority," where neural networks trained purely on low-fidelity solver data can achieve higher accuracy than those solvers when evaluated against a higher-fidelity reference. Our theoretical analysis reveals how the interplay between emulator inductive biases, training objectives, and numerical error characteristics enables superior performance during multi-step rollouts. We empirically validate this finding across different PDEs using standard neural architectures, demonstrating that emulators can implicitly learn dynamics that are more regularized or exhibit more favorable error accumulation properties than their training data, potentially surpassing training data limitations and mitigating numerical artifacts. This work prompts a re-evaluation of emulator benchmarking, suggesting neural emulators might achieve greater physical fidelity than their training source within specific operational regimes. Project Page: https://tum-pbs.github.io/emulator-superiority

Many complex networks have partially observed or evolving connectivity, making link prediction a fundamental task. Topological link prediction infers missing links using only network topology, with applications in social, biological, and technological systems. The Cannistraci-Hebb (CH) theory provides a topological formulation of Hebbian learning, grounded on two pillars: (1) the **minimization of external links** within local communities, and (2) the **path-based definition of local communities** that capture homophilic (similarity-driven) interactions via paths of length 2 and synergetic (diversity-driven) interactions via paths of length 3. Building on this, we introduce the Cannistraci-Hebb Adaptive (CHA) network automata, an adaptive learning machine that automatically selects the optimal CH rule and path length to model each network. CHA unifies theoretical interpretability and data-driven adaptivity, bridging physics-inspired network science and machine intelligence. Across 1,269 networks from 14 domains, CHA consistently surpasses state-of-the-art methods—including SPM, SBM, graph embedding methods, and message-passing graph neural networks—while revealing the mechanistic principles governing link formation. Our code is available at https://github.com/biomedical-cybernetics/Cannistraci_Hebb_network_automata.

Recent studies in *Machine Learning* (ML) for biological research focus on investigating molecular properties to accelerate drug discovery. However, limited labeled molecular data often hampers the performance of ML models. A common strategy to mitigate data scarcity is leveraging auxiliary learning tasks to provide additional supervision, but selecting effective auxiliary tasks requires substantial domain expertise and manual effort, and their inclusion does not always guarantee performance gains. To overcome these challenges, we introduce *Automatic Auxiliary Task Selection* (AutAuT), a fully automated framework that seamlessly retrieves auxiliary tasks using large language models and adaptively integrates them through a novel *gradient alignment* weighting mechanism. By automatically emphasizing auxiliary tasks aligned with the primary objective, AutAuT significantly enhances predictive accuracy while reducing negative impacts from irrelevant tasks. Extensive evaluations demonstrate that AutAuT outperforms *10* auxiliary task-based approaches and *18* advanced molecular property prediction models.

We present PhysDiff-VTON, a diffusion-based framework for image-based virtual try-on that systematically addresses the dual challenges of garment deformation modeling and high-frequency detail preservation. The core innovation lies in integrating physics-inspired mechanisms into the diffusion process: a pose-guided deformable warping module simulates fabric dynamics by predicting spatial offsets conditioned on human pose semantics, while wavelet-enhanced feature decomposition explicitly preserves texture fidelity through frequency-aware attention. Further enhancing generation quality, a novel sampling strategy optimizes the denoising trajectory via least action principles, enforcing temporal coherence, spatial smoothness, and multi-scale structural consistency. Comprehensive evaluations across multiple datasets demonstrate significant improvements in both geometric plausibility and perceptual quality compared to existing approaches. The framework establishes a new paradigm for synthesizing photorealistic try-on images that adhere to physical constraints while maintaining intricate garment details, advancing the practical applicability of diffusion models in fashion technology.