NeurIPS 2025 论文列表

Large-scale datasets are usually required to train deep neural networks; however, they increase computational complexity, hindering practical applications. Recently, dataset distillation for images and texts has attracted considerable attention, as it reduces the original dataset to a small synthetic one to alleviate the computational burden of training while preserving essential task-relevant information. However, dataset distillation for 3D point clouds remains largely unexplored, as point clouds exhibit fundamentally different characteristics from those of images, making this task more challenging. In this paper, we propose a distribution-matching-based distillation framework for 3D point clouds that jointly optimizes the geometric structures and orientations of synthetic 3D objects. To address the semantic misalignment caused by the unordered nature of point clouds, we introduce a Semantically Aligned Distribution Matching (SADM) loss, which is computed on the sorted features within each channel. Moreover, to handle rotational variations, we jointly learn optimal rotation angles while updating the synthetic dataset to better align with the original feature distribution. Extensive experiments on widely used benchmark datasets demonstrate that the proposed method consistently outperforms existing dataset distillation approaches, achieving higher accuracy and strong cross-architecture generalization.

In large-scale recommendation systems, multimodal (MM) content is increasingly introduced to enhance the generalization of ID features. The rise of Multimodal Large Language Models (MLLMs) enables the construction of unified user and item representations. However, the semantic distribution gap between MM and ID representations leads to \textit{convergence inconsistency} during joint training: the ID branch converges quickly, while the MM branch requires more epochs, thus limiting overall performance. To address this, we propose a two-stage framework including MM representation learning and joint training optimization. First, we fine-tune the MLLM to generate unified user and item representations, and introduce collaborative signals by post-aligning user ID representations to alleviate semantic differences. Then, we propose an Adaptive Gradient Masking (AGM) training strategy to dynamically regulate parameter updates between ID and MLLM branches. AGM estimates the contribution of each representation with mutual information, and applies non-uniform gradient masking at the sub-network level to balance optimization. We provide theoretical analysis of AGM's effectiveness and further introduce an unbiased variant, AGM*, to enhance training stability. Experiments on offline and online A/B tests validate the effectiveness of our approach in mitigating convergence inconsistency and improving performance.

Recent advances in sign language research have benefited from CNN-based backbones, which are primarily transferred from traditional computer vision tasks (\eg object detection, image recognition). However, these CNN-based backbones usually excel at extracting features like contours and texture, but may struggle with capturing sign-related features. To capture such sign-related features, SignGraph model extracts the cross-region sign features by building the Local Sign Graph (LSG) module and the Temporal Sign Graph (TSG) module. However, we emphasize that although capturing cross-region dependencies can improve sign language performance, it may degrade the representation quality of local regions. To mitigate this, we introduce MixSignGraph, which represents sign sequences as a group of mixed graphs for feature extraction. Specifically, besides the LSG module and TSG module that model the intra-frame and inter-frame cross-regions features, we design a simple yet effective Hierarchical Sign Graph (HSG) module, which enhances local region representations following the extraction of cross-region features, by aggregating the same-region features from different-granularity feature maps of a frame, \ie to boost discriminative local features. In addition, to further improve the performance of gloss-free sign language task, we propose a simple yet counter-intuitive Text-based CTC Pre-training (TCTC) method, which generates pseudo gloss labels from text sequences for model pre-training. Extensive experiments conducted on the current five sign language datasets demonstrate that MixSignGraph surpasses the most current models on multiple sign language tasks across several datasets, without relying on any additional cues. Code and models are available at: \href{https://github.com/gswycf/SignLanguage}{\textcolor{blue}{https://github.com/gswycf/SignLanguage}}.

The growing body of work on Physics-Informed Neural Networks (PINNs) seeks to use machine learning strategies to improve methods for solution discovery of Partial Differential Equations (PDEs). While classical solvers may remain the preferred tool of choice in the short-term, PINNs can be viewed as complementary. The expectation is that in some specific use cases, they can be effective, standalone. A key step in training PINNs is selecting domain points for loss evaluation, where Monte Carlo sampling remains the dominant but often suboptimal in low dimension settings, common in physics. We leverage recent advances in asymptotic expansions of quadrature nodes and weights (for weight functions belonging to the modified Gauss-Jacobi family) together with suitable adjustments for parameterization towards a data-driven framework for learnable quadrature rules. A direct benefit is a performance improvement of PINNs, relative to existing alternatives, on a wide range of problems studied in the literature. Beyond finding a standard solution for an instance of a single PDE, our construction enables learning rules to predict solutions for a given family of PDEs via hyper-networks, a useful capability for PINNs.

Operator learning is a powerful paradigm for solving partial differential equations, with Fourier Neural Operators serving as a widely adopted foundation. However, FNOs face significant scalability challenges due to overparameterization and offer no native uncertainty quantification -- a key requirement for reliable scientific and engineering applications. Instead, neural operators rely on post hoc UQ methods that ignore geometric inductive biases. In this work, we introduce DINOZAUR: a diffusion-based neural operator parametrization with uncertainty quantification. Inspired by the structure of the heat kernel, DINOZAUR replaces the dense tensor multiplier in FNOs with a dimensionality-independent diffusion multiplier that has a single learnable time parameter per channel, drastically reducing parameter count and memory footprint without compromising predictive performance. By defining priors over those time parameters, we cast DINOZAUR as a Bayesian neural operator to yield spatially correlated outputs and calibrated uncertainty estimates. Our method achieves competitive or superior performance across several PDE benchmarks while providing efficient uncertainty quantification.

LLMs have demonstrated unprecedented capabilities in natural language processing, yet their practical deployment remains hindered by persistent factuality and faithfulness hallucinations. While existing methods address these hallucination types independently, they inadvertently induce performance trade-offs, as interventions targeting one type often exacerbate the other. Through empirical and theoretical analysis of activation space dynamics in LLMs, we reveal that these hallucination categories share overlapping subspaces within neural representations, presenting an opportunity for concurrent mitigation. To harness this insight, we propose SPACE, a unified framework that jointly enhances factuality and faithfulness by editing shared activation subspaces. SPACE establishes a geometric foundation for shared subspace existence through dual-task feature modeling, then identifies and edits these subspaces via a hybrid probe strategy combining spectral clustering and attention head saliency scoring. Experimental results across multiple benchmark datasets demonstrate the superiority of our approach.

Since its 2009 genesis block, the Bitcoin network has processed \num{>1.08} billion (B) transactions representing \num{>8.72}B BTC, offering rich potential for machine learning (ML); yet, its pseudonymity and obscured flow of funds inherent in its \utxo-based design, have rendered this data largely inaccessible for ML research. Addressing this gap, we present an ML-compatible graph modeling the Bitcoin's economic topology by reconstructing the flow of funds. This temporal, heterogeneous graph encompasses complete transaction history up to block \cutoffHeight, consisting of \num{>2.4}B nodes and \num{>39.72}B edges. Additionally, we provide custom sampling methods yielding node and edge feature vectors of sampled communities, tools to load and analyze the Bitcoin graph data within specialized graph databases, and ready-to-use database snapshots. This comprehensive dataset and toolkit empower the ML community to tackle Bitcoin's intricate ecosystem at scale, driving progress in applications such as anomaly detection, address classification, market analysis, and large-scale graph ML benchmarking. Dataset and code available at \href{https://github.com/B1AAB/EBA}{github.com/b1aab/eba}

The rise of realistic digital face generation and manipulation poses significant social risks. The primary challenge lies in the rapid and diverse evolution of generation techniques, which often outstrip the detection capabilities of existing models. To defend against the ever-evolving new types of forgery, we need to enable our model to quickly adapt to new domains with limited computation and data while avoiding forgetting previously learned forgery types. In this work, we posit that genuine facial samples are abundant and relatively stable in acquisition methods, while forgery faces continuously evolve with the iteration of manipulation techniques. Given the practical infeasibility of exhaustively collecting all forgery variants, we frame face forgery detection as a continual learning problem and allow the model to develop as new forgery types emerge. Specifically, we employ a Developmental Mixture of Experts (MoE) architecture that uses LoRA models as its individual experts. These experts are organized into two groups: a Real-LoRA to learn and refine knowledge of real faces, and multiple Fake-LoRAs to capture incremental information from different forgery types. To prevent catastrophic forgetting, we ensure that the learning direction of Fake-LoRAs is orthogonal to the established subspace. Moreover, we integrate orthogonal gradients into the orthogonal loss of Fake-LoRAs, preventing gradient interference throughout the training process of each task. Experimental results under both the datasets and manipulation types incremental protocols demonstrate the effectiveness of our method.

Computing partial differential equation (PDE) operators via nested backpropagation is expensive, yet popular, and severely restricts their utility for scientific machine learning. Recent advances, like the forward Laplacian and randomizing Taylor mode automatic differentiation (AD), propose forward schemes to address this. We introduce an optimization technique for Taylor mode that 'collapses' derivatives by rewriting the computational graph, and demonstrate how to apply it to general linear PDE operators, and randomized Taylor mode. The modifications simply require propagating a sum up the computational graph, which could---or should---be done by a machine learning compiler, without exposing complexity to users. We implement our collapsing procedure and evaluate it on popular PDE operators, confirming it accelerates Taylor mode and outperforms nested backpropagation.

Global seismic tomography, taking advantage of seismic waves from natural earthquakes, provides essential insights into the earth's internal dynamics. Advanced Full-Waveform Inversion (FWI) techniques, whose aim is to meticulously interpret every detail in seismograms, confront formidable computational demands in forward modeling and adjoint simulations on a global scale. Recent advancements in Machine Learning (ML) offer a transformative potential for accelerating the computational efficiency of FWI and extending its applicability to larger scales. This work presents the first 3D global synthetic dataset tailored for seismic wavefield modeling and full-waveform tomography, referred to as the Global Tomography (GlobalTomo) dataset. This dataset is comprehensive, incorporating explicit wave physics and robust geophysical parameterization at realistic global scales, generated through state-of-the-art forward simulations optimized for 3D global wavefield calculations. Through extensive analysis and the establishment of ML baselines, we illustrate that ML approaches are particularly suitable for global FWI, overcoming its limitations with rapid forward modeling and flexible inversion strategies. This work represents a cross-disciplinary effort to enhance our understanding of the earth's interior through physics-ML modeling.

The ability to simulate the effects of future actions on the world is a crucial ability of intelligent embodied agents, enabling agents to anticipate the effects of their actions and make plans accordingly. While a large body of existing work has explored how to construct such world models using video models, they are often myopic in nature, without any memory of a scene not captured by currently observed images, preventing agents from making consistent long-horizon plans in complex environments where many parts of the scene are partially observed. We introduce a new persistent embodied world model with an explicit memory of previously generated content, enabling much more consistent long-horizon simulation. During generation time, our video diffusion model predicts RGB-D video of the future observations of the agent. This generation is then aggregated into a persistent 3D map of the environment. By conditioning the video model on this 3D spatial map, we illustrate how this enables video world models to faithfully simulate both seen and unseen parts of the world. Finally, we illustrate the efficacy of such a world model in downstream embodied applications, enabling effective planning and policy learning.

In this paper, we introduce LangSplatV2, which achieves high-dimensional feature splatting at 476.2 FPS and 3D open-vocabulary text querying at 384.6 FPS for high-resolution images, providing a 42 × speedup and a 47 × boost over LangSplat respectively, along with improved query accuracy. LangSplat employs Gaussian Splatting to embed 2D CLIP language features into 3D, significantly enhancing speed and learning a precise 3D language field with SAM semantics. Such advancements in 3D language fields are crucial for applications that require language interaction within complex scenes. However, LangSplat does not yet achieve real- time performance (8.2 FPS), even with advanced A100 GPUs, severely limiting its broader application. In this paper, we first conduct a detailed time analysis of LangSplat, identifying the heavyweight decoder as the primary speed bottleneck. Our solution, LangSplatV2 assumes that each Gaussian acts as a sparse code within a global dictionary, leading to the learning of a 3D sparse coefficient field that entirely eliminates the need for a heavyweight decoder. By leveraging this sparsity, we further propose an efficient sparse coefficient splatting method with CUDA optimization, rendering high-dimensional feature maps at high quality while incurring only the time cost of splatting an ultra-low-dimensional feature. Our experimental results demonstrate that LangSplatV2 not only achieves better or competitive query accuracy but is also significantly faster. Codes and demos are available at our project page: https://langsplat-v2.github.io.

The bisimulation metric (BSM) is a powerful tool for computing state similarities within a Markov decision process (MDP), revealing that states closer in BSM have more similar optimal value functions. While BSM has been successfully utilized in reinforcement learning (RL) for tasks like state representation learning and policy exploration, its application to multiple-MDP scenarios, such as policy transfer, remains challenging. Prior work has attempted to generalize BSM to pairs of MDPs, but a lack of rigorous analysis of its mathematical properties has limited further theoretical progress. In this work, we formally establish a generalized bisimulation metric (GBSM) between pairs of MDPs, which is rigorously proven with the three fundamental properties: GBSM symmetry, inter-MDP triangle inequality, and the distance bound on identical states. Leveraging these properties, we theoretically analyse policy transfer, state aggregation, and sampling-based estimation in MDPs, obtaining explicit bounds that are strictly tighter than those derived from the standard BSM. Additionally, GBSM provides a closed-form sample complexity for estimation, improving upon existing asymptotic results based on BSM. Numerical results validate our theoretical findings and demonstrate the effectiveness of GBSM in multi-MDP scenarios.

In typical graph neural networks (GNNs), feature representation learning naturally evolves through iteratively updating node features and exchanging information based on graph topology. In this context, we conceptualize that the learning process in GNNs is a mean-field game (MFG), where each graph node is an agent, interacting with its topologically connected neighbors. However, current GNNs often employ the identical MFG strategy across different graph datasets, regardless of whether the graph exhibits homophilic or heterophilic characteristics. To address this challenge, we propose to formulate the learning mechanism into a variational framework of the MFG inverse problem, introducing an in-context selective message passing paradigm for each agent, which promotes the best overall outcome for the graph. Specifically, we seek for the application-adaptive transportation function (controlling information exchange throughout the graph) and reaction function (controlling feature representation learning on each agent), *on the fly*, which allows us to uncover the most suitable selective mechanism of message passing by solving an MFG variational problem through the lens of Hamiltonian flows. Taken together, our variational framework unifies existing GNN models into various mean-field games with distinct equilibrium states, each characterized by the learned in-context message passing operators. Furthermore, we present an agnostic end-to-end deep model, coined *Game-of-GNN*, to jointly identify the message passing mechanism and fine-tune the GNN hyper-parameters on top of the elucidated message passing operators. *Game-of-GNN* has achieved SOTA performance on diverse graph data, including popular benchmark datasets and human connectomes. More importantly, the mathematical insight of MFG framework provides a new window to understand the foundational principles of graph learning as an interactive dynamical system, which allows us to reshape the idea of designing next-generation GNN models.

Vehicle GPS trajectories provide valuable movement information that supports various downstream tasks and applications. A desirable trajectory learning model should be able to transfer across regions and tasks without retraining, avoiding the need to maintain multiple specialized models and subpar performance with limited training data. However, each region has its unique spatial features and contexts, which are reflected in vehicle movement patterns and are difficult to generalize. Additionally, transferring across different tasks faces technical challenges due to the varying input-output structures required for each task. Existing efforts towards transferability primarily involve learning embedding vectors for trajectories, which perform poorly in region transfer and require retraining of prediction modules for task transfer. To address these challenges, we propose $\textit{TransferTraj}$, a vehicle GPS trajectory learning model that excels in both region and task transferability. For region transferability, we introduce RTTE as the main learnable module within TransferTraj. It integrates spatial, temporal, POI, and road network modalities of trajectories to effectively manage variations in spatial context distribution across regions. It also introduces a TRIE module for incorporating relative information of spatial features and a spatial context MoE module for handling movement patterns in diverse contexts. For task transferability, we propose a task-transferable input-output scheme that unifies the input-output structure of different tasks into the masking and recovery of modalities and trajectory points. This approach allows TransferTraj to be pre-trained once and transferred to different tasks without retraining. We conduct extensive experiments on three real-world vehicle trajectory datasets under various transfer settings, including task transfer, zero-shot region transfer, and few-shot region transfer. Experimental results demonstrate that TransferTraj significantly outperforms state-of-the-art baselines in different scenarios, validating its effectiveness in region and task transfer. Code is available at https://github.com/wtl52656/TransferTraj.

Adam is the de facto optimization algorithm for several deep learning applications, but an understanding of its implicit bias and how it differs from other algorithms, particularly standard first-order methods such as (stochastic) gradient descent (GD), remains limited. In practice, neural networks (NNs) trained with SGD are known to exhibit simplicity bias --- a tendency to find simple solutions. In contrast, we show that Adam is more resistant to such simplicity bias. First, we investigate the differences in the implicit biases of Adam and GD when training two-layer ReLU NNs on a binary classification task with Gaussian data. We find that GD exhibits a simplicity bias, resulting in a linear decision boundary with a suboptimal margin, whereas Adam leads to much richer and more diverse features, producing a nonlinear boundary that is closer to the Bayes' optimal predictor. This richer decision boundary also allows Adam to achieve higher test accuracy both in-distribution and under certain distribution shifts. We theoretically prove these results by analyzing the population gradients. Next, to corroborate our theoretical findings, we present extensive empirical results showing that this property of Adam leads to superior generalization across various datasets with spurious correlations where NNs trained with SGD are known to show simplicity bias and do not generalize well under certain distributional shifts.

Designing neural networks within a Hamiltonian framework offers a principled way to ensure that conservation laws are respected in physical systems. While promising, these capabilities have been largely limited to discrete, analytically solvable systems. In contrast, many physical phenomena are governed by PDEs, which govern infinite-dimensional fields through Hamiltonian functionals and their functional derivatives. Building on prior work, we represent the Hamiltonian functional as a kernel integral parameterized by a neural field, enabling learnable function-to-scalar mappings and the use of automatic differentiation to calculate functional derivatives. This allows for an extension of Hamiltonian mechanics to neural PDE solvers by predicting a functional and learning in the gradient domain. We show that the resulting Hamiltonian Neural Solver (HNS) can be an effective surrogate model through improved stability and conserving energy-like quantities across 1D and 2D PDEs. This ability to respect conservation laws also allows HNS models to better generalize to longer time horizons or unseen initial conditions.

Artificial intelligence (AI) has played a transformative role in chemical research, greatly facilitating the prediction of small molecule properties, simulation of catalytic processes, and material design. These advances are driven by increases in computing power, open source machine learning frameworks, and extensive chemical datasets. However, a persistent challenge is the limited amount of high-quality real-world data, while models calculated based on large amounts of theoretical data are often costly and difficult to deploy, which hinders the applicability of AI models in real-world scenarios. In this study, we enhance the prediction of solute-solvent properties by proposing a novel sample selection method: the iterative core subset extraction (CSIE) framework. CSIE iteratively updates the core sample subset based on information gain to remove redundant features in theoretical data and optimize the performance of the model on real chemical datasets. Furthermore, we introduce an asymmetric molecular interaction graph neural network (AMGNN) that combines positional information and bidirectional edge connections to simulate real-world chemical reaction scenarios to better capture solute-solvent interactions. Experimental results show that our method can accurately extract the core subset and improve the prediction accuracy.

Solving and learning partial differential equations (PDEs) lies at the core of physics-informed machine learning. Traditional numerical methods, such as finite difference and finite element approaches, are rooted in domain-specific techniques and often lack scalability. Recent advances have introduced neural networks and Gaussian processes (GPs) as flexible tools for automating PDE solving and incorporating physical knowledge into learning frameworks. While GPs offer tractable predictive distributions and a principled probabilistic foundation, they may be suboptimal in capturing complex behaviors such as sharp transitions or non-smooth dynamics. To address this limitation, we propose the use of the Q-exponential process (Q-EP), a recently developed generalization of GPs designed to better handle data with abrupt changes and to more accurately model derivative information. We advocate for Q-EP as a superior alternative to GPs in solving PDEs and associated inverse problems. Leveraging sparse variational inference, our method enables principled uncertainty quantification -- a capability not naturally afforded by neural network-based approaches. Through a series of experiments, including the Eikonal equation, Burgers’ equation, and an inverse Darcy flow problem, we demonstrate that the variational Q-EP method consistently yields more accurate solutions while providing meaningful uncertainty estimates.