NeurIPS 2025 论文列表

Positional encoding is essential for supplementing transformer with positional information of tokens. Existing positional encoding methods demand predefined token/feature order, rendering them unsuitable for real-world data with non-sequential yet causally-related features. To address this limitation, we propose CAPE, a novel method that identifies underlying causal structure over non-sequential features as a weighted directed acyclic graph (DAG) using generalized structural equation modeling. The DAG is then embedded in hyperbolic space where its geometric structure is well-preserved using a hyperboloid model-based approach that effectively captures two important causal graph properties (causal strength & causal specificity). This step yields causality-aware positional encodings for the features, which are converted into their rotary form for integrating with transformer's self-attention mechanism. Theoretical analysis reveals that CAPE-generated rotary positional encodings possess three valuable properties for enhanced self-attention, including causal distance-induced attenuation, causal generality-induced attenuation, and robustness to positional disturbances. We evaluate CAPE over both synthetic and real-word datasets, empirically demonstrating its theoretical properties and effectiveness in enhancing transformer for data with non-sequential features. Our code is available at https://github.com/Catchxu/CAPE.

Real-world time series analysis, such as healthcare, autonomous driving, and solar energy, faces unique challenges arising from the scarcity of labeled data, highlighting the need for effective semi-supervised learning methods. While the Virtual Adversarial Training (VAT) method has shown promising performance in leveraging unlabeled data for smoother predictive distributions, straightforward extensions of VAT often fall short on time series tasks as they neglect the temporal structure of the data in the adversarial perturbation. In this paper, we propose the framework of functional Virtual Adversarial Training (f-VAT) that can incorporate the functional structure of the data into perturbations. By theoretically establishing a duality between the perturbation norm and the functional model sensitivity, we propose to use an appropriate Sobolev ($H^{-s}$) norm to generate structured functional adversarial perturbations for semi-supervised time series classification. Our proposed f-VAT method outperforms recent methods and achieves superior performance in extensive semi-supervised time series classification tasks (e.g., up to $ \approx 9$ % performance improvement). We also provide additional visualization studies to offer further insights into the superiority of f-VAT.

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.

Outdoor 3D semantic scene generation produces realistic and semantically rich environments for applications such as urban simulation and autonomous driving. However, advances in this direction are constrained by the absence of publicly available, well-annotated datasets. We introduce SketchSem3D, the first large‑scale benchmark for generating 3D outdoor semantic scenes from abstract freehand sketches and pseudo‑labeled annotations of satellite images. SketchSem3D includes two subsets, Sketch-based SemanticKITTI and Sketch-based KITTI-360 (containing LiDAR voxels along with their corresponding sketches and annotated satellite images), to enable standardized, rigorous, and diverse evaluations. We also propose Cylinder Mamba Diffusion (CymbaDiff) that significantly enhances spatial coherence in outdoor 3D scene generation. CymbaDiff imposes structured spatial ordering, explicitly captures cylindrical continuity and vertical hierarchy, and preserves both physical neighborhood relationships and global context within the generated scenes. Extensive experiments on SketchSem3D demonstrate that CymbaDiff achieves superior semantic consistency, spatial realism, and cross-dataset generalization. The code and dataset will be available at here.

Federated learning enables collaborative training while preserving the privacy of all participants. However, the heterogeneity in data distribution across multiple training nodes poses significant challenges to the construction of federated models. Prior studies were dedicated to mitigating the effects of data heterogeneity by using global information as a blueprint and restricting the local update of the model for reaching a "hard consensus". But this practice makes it difficult to balance local and global information, and it neglects to negotiate amicably between local and global models to reach mutually agreeable results, called ``soft consensus". In this paper, a multiple-path solving method is proposed to balance global and local features and combine these two feature preference paths to reach a soft consensus. Rather than relying on global information as the sole criterion, a negotiation process is employed to address the same objective by accommodating diverse feature preferences, thereby facilitating the discovery of a more plausible solution through multiple distinct pathways. Considering the overwhelming power of local features during local training, a swapping strategy is applied to weaken them to balance the solution paths. Moreover, to minimize the additional communication cost caused by the introduction of multiple paths, the solution of the task network is converted into data adaptation to reduce the amount of parameter transmission. Extensive experiments are conducted to demonstrate the advantages of the proposed method.

We present Orientation-anchored Gaussian Splatting (OriGS), a novel framework for high-quality 4D reconstruction from casually captured monocular videos. While recent advances extend 3D Gaussian Splatting to dynamic scenes via various motion anchors, such as graph nodes or spline control points, they often rely on low-rank assumptions and fall short in modeling complex, region-specific deformations inherent to unconstrained dynamics. OriGS addresses this by introducing a hyperdimensional representation grounded in scene orientation. We first estimate a Global Orientation Field that propagates principal forward directions across space and time, serving as stable structural guidance for dynamic modeling. Built upon this, we propose Orientation-aware Hyper-Gaussian, a unified formulation that embeds time, space, geometry, and orientation into a coherent probabilistic state. This enables inferring region-specific deformation through principled conditioned slicing, adaptively capturing diverse local dynamics in alignment with global motion intent. Experiments demonstrate the superior reconstruction fidelity of OriGS over mainstream methods in challenging real-world dynamic scenes.

Submodular maximization subject to matroid constraints is a central problem with many applications in machine learning. As algorithms are increasingly used in decision-making over datapoints with sensitive attributes such as gender or race, it is becoming crucial to enforce fairness to avoid bias and discrimination. Recent work has addressed the challenge of developing efficient approximation algorithms for fair matroid submodular maximization. However, the best algorithms known so far are only guaranteed to satisfy a relaxed version of the fairness constraints that loses a factor 2, i.e., the problem may ask for $\ell$ elements with a given attribute, but the algorithm is only guaranteed to find $\lfloor \ell/2 \rfloor$. In particular, there is no provable guarantee when $\ell=1$, which corresponds to a key special case of perfect matching constraints. In this work, we achieve a new trade-off via an algorithm that gets arbitrarily close to full fairness. Namely, for any constant $\varepsilon>0$, we give a constant-factor approximation to fair monotone matroid submodular maximization that in expectation loses only a factor $(1-\varepsilon)$ in the lower-bound fairness constraint. Our empirical evaluation on a standard suite of real-world datasets -- including clustering, recommendation, and coverage tasks -- demonstrates the practical effectiveness of our methods.

Transformer-based Large Language Models (LLMs) have demonstrated powerful in-context learning capabilities. However, their predictions can be disrupted by factually correct context, a phenomenon known as context hijacking, revealing a significant robustness issue. To understand this phenomenon theoretically, we explore an in-context linear classification problem based on recent advances in linear transformers. In our setup, context tokens are designed as factually correct query-answer pairs, where the queries are similar to the final query but have opposite labels. Then, we develop a general theoretical analysis on the robustness of the linear transformers, which is formulated as a function of the model depth, training context lengths, and number of hijacking context tokens. A key finding is that a well-trained deeper transformer can achieve higher robustness, which aligns with empirical observations. We show that this improvement arises because deeper layers enable more fine-grained optimization steps, effectively mitigating interference from context hijacking. This is also well supported by our numerical and real-world experiments. Our findings provide theoretical insights into the benefits of deeper architectures and contribute to enhancing the understanding of transformer architectures.

Test-Time Discovery (TTD) addresses the critical challenge of identifying and adapting to novel classes during inference while maintaining performance on known classes, which is a capability essential for dynamic real-world environments such as healthcare and autonomous driving. Recent TTD methods adopt training-free, memory-based strategies but rely on frozen models and static representations, resulting in poor generalization. In this paper, we propose a Discrepancy-Amplifying Adapter (DAA), a trainable module that enables real-time adaptation by amplifying feature-level discrepancies between known and unknown classes. During training, DAA is optimized using simulated unknowns and a novel warm-up strategy to enhance its discriminative capacity. To ensure continual adaptation at test time, we introduce a Short-Term Memory Renewal (STMR) mechanism, which maintains a queue-based memory for unknown classes and selectively refreshes prototypes using recent, reliable samples. DAA is further updated through self-supervised learning, promoting knowledge retention for known classes while improving discrimination of emerging categories. Extensive experiments show that our method maintains high adaptability and stability, and significantly improves novel class discovery performance. Our code will be available.

Data Shapley values provide a principled approach for quantifying the contribution of individual training examples to machine learning models. However, computing these values often requires computational complexity that is exponential in the data size, and this has led researchers to pursue efficient algorithms tailored to specific machine learning models. Building on the prior success of the Shapley valuation for $K$-nearest neighbor (KNN) models, in this paper, we introduce a localized data Shapley framework that significantly accelerates the valuation of data points. Our approach leverages the distance-based local structure in the data space to decompose the global valuation problem into smaller, localized computations. Our primary contribution is an efficient valuation algorithm for a threshold-based KNN variant and shows that it provides provable speedups over the baseline under mild assumptions. Extensive experiments on real-life datasets demonstrate that our methods achieve a substantial speedup compared to previous approaches.

Discrete diffusion models (DDMs) have shown powerful generation ability for discrete data modalities like text and molecules. However, their practical application is hindered by inefficient sampling, requiring a large number of sampling steps. Accelerating DDMs by using larger step sizes typically introduces significant problems in generation quality, as it amplifies the impact of both the compounding decoding error due to factorized predictions and discretization error from numerical approximations, leading to a significant decrease in sampling quality. To address these challenges, we propose learnable sampler distillation (LSD), a novel approach to train fast and high-fidelity samplers for DDMs. LSD employs a distillation approach where a student sampler with a few steps learns to align its intermediate score trajectory with that of a high-quality teacher sampler with numerous steps. This alignment is achieved by optimizing learnable sampler coefficients that adaptively adjust sampling dynamics. Additionally, we further propose LSD+, which also learns time schedules that allocate steps non-uniformly. Experiments across text generation, image generation, and synthetic tasks demonstrate that our proposed approaches outperform existing samplers for DDMs, achieving substantially higher sampling quality with significantly fewer sampling steps.

Gradient boosting is widely popular due to its flexibility and predictive accuracy. However, statistical inference and uncertainty quantification for gradient boosting remain challenging and under-explored. We propose a unified framework for statistical inference in gradient boosting regression. Our framework integrates dropout or parallel training with a recently proposed regularization procedure called Boulevard that allows for a central limit theorem (CLT) for boosting. With these enhancements, we surprisingly find that \textit{increasing} the dropout rate and the number of trees grown in parallel at each iteration substantially enhances signal recovery and overall performance. Our resulting algorithms enjoy similar CLTs, which we use to construct built-in confidence intervals, prediction intervals, and rigorous hypothesis tests for assessing variable importance in only $O(nd^2)$ time with the Nyström method. Numerical experiments verify the asymptotic normality and demonstrate that our algorithms perform well, do not require early stopping, interpolate between regularized boosting and random forests, and confirm the validity of their built-in statistical inference procedures.

Recent works of Mei et al. (2023, 2024) have deepened the theoretical understanding of the *Stochastic Gradient Bandit* (SGB) policy, showing that using a constant learning rate guarantees asymptotic convergence to the optimal policy, and that sufficiently *small* learning rates can yield logarithmic regret. However, whether logarithmic regret holds beyond small learning rates remains unclear. In this work, we take a step towards characterizing the regret *regimes* of SGB as a function of its learning rate. For two--armed bandits, we identify a sharp threshold, scaling with the sub-optimality gap $\Delta$, below which SGB achieves *logarithmic* regret on all instances, and above which it can incur *polynomial* regret on some instances. This result highlights the necessity of knowing (or estimating) $\Delta$ to ensure logarithmic regret with a constant learning rate. For general $K$-armed bandits, we further show the learning rate must scale inversely with $K$ to avoid polynomial regret. We introduce novel techniques to derive regret upper bounds for SGB, laying the groundwork for future advances in the theory of gradient-based bandit algorithms.

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

Muscle coordination is fundamental when humans interact with the world. Reliable estimation of hand muscle engagement can serve as a source of internal feedback, supporting the development of embodied intelligence and the acquisition of dexterous skills. However, contemporary electromyography (EMG) sensing techniques either require prohibitively expensive devices or are constrained to gross motor movements, which inherently involve large muscles. On the other hand, EMGs exhibit dependency on individual anatomical variability and task-specific contexts, resulting in limited generalization. In this work, we preliminarily investigate the latent pose-EMG correspondence using a general EMG gesture dataset. We further introduce a multimodal dataset, PianoKPM Dataset, and a hand muscle estimation framework, PianoKPM Net, to facilitate high-fidelity EMG inference. Subsequently, our approach is compared against reproducible competitive baselines. The generalization and adaptation across unseen users and tasks are evaluated by quantifying the training set scale and the included data amount.

Global Covariance Pooling (GCP) has garnered increasing attention in visual recognition tasks, where second-order statistics frequently yield stronger representations than first-order approaches. However, two main streams of GCP---Newton--Schulz-based iSQRT-COV and exact or near-exact SVD methods---struggle at opposite ends of the training spectrum. While iSQRT-COV stabilizes early learning by avoiding large gradient explosions, it over-compresses significant eigenvalues in later stages, causing an \emph{over-flattening} phenomenon that stalls final accuracy. In contrast, SVD-based methods excel at preserving the high-eigenvalue structure essential for deep networks but suffer from sensitivity to small eigenvalue gaps early on. We propose \textbf{Halley-SVD}, a high-order iterative method that unites the smooth gradient advantages of iSQRT-COV with the late-stage fidelity of SVD. Grounded in Halley's iteration, our approach obviates explicit divisions by $(\lambda_i - \lambda_j)$ and forgoes threshold- or polynomial-based heuristics. As a result, it prevents both early gradient explosions and the excessive compression of large eigenvalues. Extensive experiments on CNNs and transformer architectures show that Halley-SVD consistently and robustly outperforms iSQRT-COV at large model scales and batch sizes, achieving higher overall accuracy without mid-training switches or custom truncations. This work provides a new solution to the long-standing dichotomy in GCP, illustrating how high-order methods can balance robustness and spectral precision to fully harness the representational power of modern deep networks.

Sensor fusion of camera, LiDAR, and 4-dimensional (4D) Radar has brought a significant performance improvement in autonomous driving. However, there still exist fundamental challenges: deeply coupled fusion methods assume continuous sensor availability, making them vulnerable to sensor degradation and failure, whereas sensor-wise cross-attention fusion methods struggle with computational cost and unified feature representation. This paper presents availability-aware sensor fusion (ASF), a novel method that employs unified canonical projection (UCP) to enable consistency in all sensor features for fusion and cross-attention across sensors along patches (CASAP) to enhance robustness of sensor fusion against sensor degradation and failure. As a result, the proposed ASF shows a superior object detection performance to the existing state-of-the-art fusion methods under various weather and sensor degradation (or failure) conditions; Extensive experiments on the K-Radar dataset demonstrate that ASF achieves improvements of 9.7\% in $AP_{BEV}$ (87.2\%) and 20.1\% in $AP_{3D}$ (73.6\%) in object detection at IoU=0.5, while requiring a low computational cost. All codes are available at https://github.com/kaist-avelab/k-radar.

Lifelong knowledge editing enables continuous, precise updates to outdated knowledge in large language models (LLMs) without computationally expensive full retraining. However, existing methods often accumulate errors throughout the editing process, causing a gradual decline in both editing accuracy and generalization. To tackle this problem, we propose Neuron-Specific Masked Knowledge Editing (NMKE), a novel fine-grained editing framework that combines neuron-level attribution with dynamic sparse masking. Leveraging neuron functional attribution, we identify two key types of knowledge neurons, with knowledge-general neurons activating consistently across prompts and knowledge-specific neurons activating to specific prompts. NMKE further introduces an entropy-guided dynamic sparse mask, locating relevant neurons to the target knowledge. This strategy enables precise neuron-level knowledge editing with fewer parameter modifications. Experimental results from thousands of sequential edits demonstrate that NMKE outperforms existing methods in maintaining high editing success rates and preserving model general capabilities in lifelong editing.

Scaling up executable code data is significant for improving language models’ software engineering capability. The intricate nature of the process makes it labor-intensive, time-consuming and expert-knowledge-dependent to build a large number of executable code repositories, limiting the scalability of existing work based on running tests. The primary bottleneck lies in the automated building of test environments for different repositories, which is an essential yet underexplored task. To mitigate the gap, we introduce Repo2Run, the first LLM-based agent aiming at automating the building of executable test environments for any repositories at scale. Specifically, given a code repository, Repo2Run iteratively builds the Docker image, runs unit tests based on the feedback of the building, and synthesizes the Dockerfile until the entire pipeline is executed successfully. The resulting Dockerfile can then be used to create Docker container environments for running code and tests. We created a benchmark containing 420 Python repositories with unit tests for evaluation. The results illustrate that Repo2Run achieves an 86.0% success rate, outperforming SWE-agent by 77.0%. The resources of Repo2Run are available at https://github.com/bytedance/Repo2Run.