NeurIPS 2025 论文列表

Given a large pool of unlabelled data and a smaller amount of labels, prediction-powered inference (PPI) leverages machine learning predictions to increase the statistical efficiency of confidence interval procedures based solely on labelled data, while preserving fixed-time validity. In this paper, we extend the PPI framework to the sequential setting, where labelled and unlabelled datasets grow over time. Exploiting Ville's inequality and the method of mixtures, we propose prediction-powered confidence sequence procedures that are asymptotically valid uniformly over time and naturally accommodate prior knowledge on the quality of the predictions to further boost efficiency. We carefully illustrate the design choices behind our method and demonstrate its effectiveness in real and synthetic examples.

Federated learning (FL) has recently emerged as the primary approach to overcoming data silos, enabling collaborative model training without sharing sensitive or proprietary data. Parallel federated learning (PFL) aggregates models trained independently on each client’s local data, which can lead to suboptimal convergence due to limited data exposure. In contrast, Sequential Federated Learning (SFL) allows models to traverse client datasets sequentially, enhancing data utilization. However, SFL effectiveness is limited in real-world non-IID scenarios characterized by category shift (inconsistent class distributions) and domain shift (distribution discrepancies). These shifts cause two critical issues: update order sensitivity, where model performance varies significantly with the sequence of client updates, and catastrophic forgetting, where the model forgets previously learned features when trained on new client data. We propose SPFL, a novel updating method that can be integrated into existing FL methods, integrating sequential updates with parallel aggregation to enhance data utilization and ease update order sensitivity. At the same time, we give the convergence analysis of SPFL under strong convex, general convex, and non-convex conditions, proving that this update scheme is significantly better than PFL and SFL. Additionally, we introduce the Global-Local Alignment Module to mitigate catastrophic forgetting by aligning the predictions of the global model with those of the local and previous models during training. Our extensive experiments demonstrate that integrating SPFL into existing PFL methods significantly improves performance under category and domain shifts.

We study the implicit bias of flatness / low (loss) curvature and its effects on generalization in two-layer overparameterized ReLU networks with multivariate inputs---a problem well motivated by the minima stability and edge-of-stability phenomena in gradient-descent training. Existing work either requires interpolation or focuses only on univariate inputs. This paper presents new and somewhat surprising theoretical results for multivariate inputs. On two natural settings (1) generalization gap for flat solutions, and (2) mean-squared error (MSE) in nonparametric function estimation by stable minima, we prove upper and lower bounds, which establish that while flatness does imply generalization, the resulting rates of convergence necessarily deteriorate exponentially as the input dimension grows. This gives an exponential separation between the flat solutions compared to low-norm solutions (i.e., weight decay), which are known not to suffer from the curse of dimensionality. In particular, our minimax lower bound construction, based on a novel packing argument with boundary-localized ReLU neurons, reveals how flat solutions can exploit a kind of "neural shattering" where neurons rarely activate, but with high weight magnitudes. This leads to poor performance in high dimensions. We corroborate these theoretical findings with extensive numerical simulations. To the best of our knowledge, our analysis provides the first systematic explanation for why flat minima may fail to generalize in high dimensions.

Designing models that can learn to reason in a systematic way is an important and long-standing challenge. In recent years, a wide range of solutions have been proposed for the specific case of systematic relational reasoning, including Neuro-Symbolic approaches, variants of the Transformer architecture, and specialized Graph Neural Networks. However, existing benchmarks for systematic relational reasoning focus on an overly simplified setting, based on the assumption that reasoning can be reduced to composing relational paths. In fact, this assumption is hard-baked into the architecture of several recent models, leading to approaches that can perform well on existing benchmarks but are difficult to generalize to other settings. To support further progress in the field of systematic relational reasoning with neural networks, we introduce a new benchmark that adds several levels of difficulty, requiring models to go beyond path-based reasoning.

The very challenging task of learning solution operators of PDEs on arbitrary domains accurately and efficiently is of vital importance to engineering and industrial simulations. Despite the existence of many operator learning algorithms to approximate such PDEs, we find that accurate models are not necessarily computationally efficient and vice versa. We address this issue by proposing a geometry aware operator transformer (GAOT) for learning PDEs on arbitrary domains. GAOT combines novel multiscale attentional graph neural operator encoders and decoders, together with geometry embeddings and (vision) transformer processors to accurately map information about the domain and the inputs into a robust approximation of the PDE solution. Multiple innovations in the implementation of GAOT also ensure computational efficiency and scalability. We demonstrate this significant gain in both accuracy and efficiency of GAOT over several baselines on a large number of learning tasks from a diverse set of PDEs, including achieving state of the art performance on three large scale three-dimensional industrial CFD datasets. Our project page for accessing the source code is available at https://camlab-ethz.github.io/GAOT.

Recent studies empirically reveal that large reasoning models (LRMs) can automatically allocate more reasoning strengths (\ie the number of reasoning tokens) for harder problems, exhibiting difficulty-awareness for better task performance. While this automatic reasoning strength allocation phenomenon has been widely observed, its underlying mechanism remains largely unexplored. To this end, we provide explanations for this phenomenon from the perspective of model activations. \textbf{We find evidence that LRMs pre-plan the reasoning strengths in their activations even before generation, with this reasoning strength causally controlled by the magnitude of a pre-allocated directional vector.} Specifically, we show that the number of reasoning tokens is predictable solely based on the question activations using linear probes, indicating that LRMs estimate the required reasoning strength in advance. We then uncover that LRMs encode this reasoning strength through a pre-allocated directional vector embedded in the activations of the model, where the vector’s magnitude modulates the reasoning strength. Subtracting this vector can lead to reduced reasoning token number and performance, while adding this vector can lead to increased reasoning token number and even improved performance. We further reveal that this direction vector consistently yields positive reasoning length prediction, and it modifies the logits of end-of-reasoning token \texttt{</think>} to affect the reasoning length. Finally, we demonstrate two potential applications of our findings: overthinking behavior detection and enabling efficient reasoning on simple problems. Our work provides new insights into the internal mechanisms of reasoning in LRMs and offers practical tools for controlling their reasoning behaviors. Our code is available at \url{https://anonymous.4open.science/r/LRM-plans-CoT-7E04}.

We address the problem of language-guided 3D affordance prediction, a core capability for embodied agents interacting with unstructured environments. Existing methods often rely on fixed affordance categories or require external expert prompts, limiting their ability to generalize across different objects and interpret multi-step instructions. In this work, we introduce $\textit{ViSPLA}$, a novel iterative self-prompting framework that leverages the intrinsic geometry of predicted masks for continual refinement. We redefine affordance detection as a language-conditioned segmentation task: given a 3D point cloud and language instruction, our model predicts a sequence of refined affordance masks, each guided by differential geometric feedback including Laplacians, normal derivatives, and curvature fields. This feedback is encoded into visual prompts that drive a multi-stage refinement decoder, enabling the model to self-correct and adapt to complex spatial structures. To further enhance precision and coherence, we introduce Implicit Neural Affordance Fields, which define continuous probabilistic regions over the 3D surface without additional supervision. Additionally, our Spectral Convolutional Self-Prompting module operates in the frequency domain of the point cloud, enabling multi-scale refinement that captures both coarse and fine affordance structures. Extensive experiments demonstrate that $\textit{ViSPLA}$ achieves state-of-the-art results on both seen and unseen objects on two benchmark datasets. Our framework establishes a new paradigm for open-world 3D affordance reasoning by unifying language comprehension with low-level geometric perception through iterative refinement.

Optimization modeling is one of the most crucial but technical parts of operations research (OR). To automate the modeling process, existing works have leveraged large language models (LLMs), prompting them to break down tasks into steps for generating variables, constraints, and objectives. However, due to the highly complex mathematical structures inherent in OR problems, standard fixed-step decomposition often fails to achieve high performance. To address this challenge, we introduce OptiTree, a novel tree search approach designed to enhance modeling capabilities for complex problems through adaptive problem decomposition into simpler subproblems. Specifically, we develop a modeling tree that organizes a wide range of OR problems based on their hierarchical problem taxonomy and complexity, with each node representing a problem category and containing relevant high-level modeling thoughts. Given a problem to model, we recurrently search the tree to identify a series of simpler subproblems and synthesize the global modeling thoughts by adaptively integrating the hierarchical thoughts. Experiments show that OptiTree significantly improves the modeling accuracy compared to the state-of-the-art, achieving over 10% improvements on the challenging benchmarks.

Self-Supervised Learning (SSL) for Combinatorial Optimization (CO) is an emerging paradigm for solving combinatorial problems using neural networks. In this paper, we address a central challenge of SSL for CO: solving problems with discrete constraints. We design an end-to-end differentiable framework that enables us to solve discrete constrained optimization problems with neural networks. Concretely, we leverage algorithmic techniques from the literature on convex geometry and Carathéodory's theorem to decompose neural network outputs into convex combinations of polytope corners that correspond to feasible sets. This decomposition-based approach enables self-supervised training but also ensures efficient quality-preserving rounding of the neural net output into feasible solutions. Extensive experiments in cardinality-constrained optimization show that our approach can consistently outperform neural baselines. We further provide worked-out examples of how our method can be applied beyond cardinality-constrained problems to a diverse set of combinatorial optimization tasks, including finding independent sets in graphs, and solving matroid-constrained problems.

Estimating hidden states in dynamical systems, also known as optimal filtering, is a long-standing problem in various fields of science and engineering. In this paper, we introduce a general filtering framework, $\textbf{LLM-Filter}$, which leverages large language models (LLMs) for state estimation by embedding noisy observations with text prototypes. In a number of experiments for classical dynamical systems, we find that first, state estimation can significantly benefit from the knowledge embedded in pre-trained LLMs. By achieving proper modality alignment with the frozen LLM, LLM-Filter outperforms the state-of-the-art learning-based approaches. Second, we carefully design the prompt structure, System-as-Prompt (SaP), incorporating task instructions that enable LLMs to understand tasks and adapt to specific systems. Guided by these prompts, LLM-Filter exhibits exceptional generalization, capable of performing filtering tasks accurately in changed or even unseen environments. We further observe a scaling-law behavior in LLM-Filter, where accuracy improves with larger model sizes and longer training times. These findings make LLM-Filter a promising foundation model of filtering.

Inspired by recent work on learning with distribution shift, we give a general outlier removal algorithm called *iterative polynomial filtering* and show a number of striking applications for supervised learning with contamination: (1) We show that any function class that can be approximated by low-degree polynomials with respect to a hypercontractive distribution can be efficiently learned under bounded contamination (also known as *nasty noise*). This is a surprising resolution to a longstanding gap between the complexity of agnostic learning and learning with contamination, as it was widely believed that low-degree approximators only implied tolerance to label noise. (2) For any function class that admits the (stronger) notion of sandwiching approximators, we obtain near-optimal learning guarantees even with respect to heavy additive contamination, where far more than $1/2$ of the training set may be added adversarially. Prior related work held only for regression and in a list-decodable setting. (3) We obtain the first efficient algorithms for tolerant testable learning of functions of halfspaces with respect to any fixed log-concave distribution. Even the non-tolerant case for a single halfspace in this setting had remained open. These results significantly advance our understanding of efficient supervised learning under contamination, a setting that has been much less studied than its unsupervised counterpart.

Retrieval systems rely on representations learned by increasingly powerful models. However, due to the high training cost and inconsistencies in learned representations, there is significant interest in facilitating communication between representations and ensuring compatibility across independently trained neural networks. In the literature, two primary approaches are commonly used to adapt different learned representations: affine transformations, which adapt well to specific distributions but can significantly alter the original representation, and orthogonal transformations, which preserve the original structure with strict geometric constraints but limit adaptability. A key challenge is adapting the latent spaces of updated models to align with those of previous models on downstream distributions while preserving the newly learned representation spaces. In this paper, we impose a relaxed orthogonality constraint, namely $\lambda$-Orthogonality regularization, while learning an affine transformation, to obtain distribution-specific adaptation while retaining the original learned representations. Extensive experiments across various architectures and datasets validate our approach, demonstrating that it preserves the model's zero-shot performance and ensures compatibility across model updates. Code available at: \href{https://github.com/miccunifi/lambda_orthogonality.git}{https://github.com/miccunifi/lambda\_orthogonality}.

Latent action models (LAMs) aim to learn action-relevant changes from unlabeled videos by compressing changes between frames as latents. However, differences between video frames can be caused by \textit{controllable changes} as well as exogenous noise, leading to an important concern -- do latents capture the changes caused by actions or irrelevant noise? This paper studies this issue analytically, presenting a linear model that encapsulates the essence of LAM learning, while being tractable. This provides several insights, including connections between LAM and principal component analysis (PCA), desiderata of the data-generating policy, and justification of strategies to encourage learning controllable changes using data augmentation, data cleaning, and auxiliary action-prediction. We also provide illustrative results based on numerical simulation, shedding light on the specific structure of observations, actions, and noise in data that influence LAM learning.

Multi-modal image segmentation faces real-world deployment challenges from incomplete/corrupted modalities degrading performance. While existing methods address training-inference modality gaps via specialized per-combination models, they introduce high deployment costs by requiring exhaustive model subsets and model-modality matching. In this work, we propose a unified modality-relax segmentation network (UniMRSeg) through hierarchical self-supervised compensation (HSSC). Our approach hierarchically bridges representation gaps between complete and incomplete modalities across input, feature and output levels. First, we adopt modality reconstruction with the hybrid shuffled-masking augmentation, encouraging the model to learn the intrinsic modality characteristics and generate meaningful representations for missing modalities through cross-modal fusion. Next, modality-invariant contrastive learning implicitly compensates the feature space distance among incomplete-complete modality pairs. Furthermore, the proposed lightweight reverse attention adapter explicitly compensates for the weak perceptual semantics in the frozen encoder. Last, UniMRSeg is fine-tuned under the hybrid consistency constraint to ensure stable prediction under all modality combinations without large performance fluctuations. Without bells and whistles, UniMRSeg significantly outperforms the state-of-the-art methods under diverse missing modality scenarios on MRI-based brain tumor segmentation, RGB-D semantic segmentation, RGB-D/T salient object segmentation. The code will be released at \url{https://github.com/Xiaoqi-Zhao-DLUT/UniMRSeg}.

Entropy Minimization (EM) is beneficial to reducing class overlap, bridging domain gap, and restricting uncertainty for various tasks in machine learning, yet its potential is limited. To study the internal mechanism of EM, we reformulate and decouple the classical EM into two parts with opposite effects: cluster aggregation driving factor (CADF) rewards dominant classes and prompts a peaked output distribution, while gradient mitigation calibrator (GMC) penalizes high-confidence classes based on predicted probabilities. Furthermore, we reveal the limitations of classical EM caused by its coupled formulation: 1) reward collapse impedes the contribution of high-certainty samples in the learning process, and 2) easy-class bias induces misalignment between output distribution and label distribution. To address these issues, we propose Adaptive Decoupled Entropy Minimization (AdaDEM), which normalizes the reward brought from CADF and employs a marginal entropy calibrator (MEC) to replace GMC. AdaDEM outperforms DEM*, an upper-bound variant of classical EM, and achieves superior performance across various imperfectly supervised learning tasks in noisy and dynamic environments.

To adapt kernel two-sample and independence testing to complex structured data, aggregation of multiple kernels is frequently employed to boost testing power compared to single-kernel tests. However, we observe a phenomenon that directly maximizing multiple kernel-based statistics may result in highly similar kernels that capture highly overlapping information, limiting the effectiveness of aggregation. To address this, we propose an aggregated statistic that explicitly incorporates kernel diversity based on the covariance between different kernels. Moreover, we identify a fundamental challenge: a trade-off between the diversity among kernels and the test power of individual kernels, i.e., the selected kernels should be both effective and diverse. This motivates a testing framework with selection inference, which leverages information from the training phase to select kernels with strong individual performance from the learned diverse kernel pool. We provide rigorous theoretical statements and proofs to show the consistency on the test power and control of Type-I error, along with asymptotic analysis of the proposed statistics. Lastly, we conducted extensive empirical experiments demonstrating the superior performance of our proposed approach across various benchmarks for both two-sample and independence testing.

Watermarking has emerged as a crucial method to distinguish AI-generated text from human-created text. Current watermarking approaches often lack formal optimality guarantees or address the scheme and detector design separately. In this paper, we introduce a novel, unified theoretical framework for watermarking Large Language Models (LLMs) that jointly optimizes both the watermarking scheme and detector. Our approach aims to maximize detection performance while maintaining control over the worst-case false positive rate (FPR) and distortion on text quality. We derive closed-form optimal solutions for this joint design and characterize the fundamental trade-off between watermark detectability and distortion. Notably, we reveal that the optimal watermarking schemes should be adaptive to the LLM’s generative distribution. Building on our theoretical insights, we propose a distortion-free, distribution-adaptive watermarking algorithm (DAWA) that leverages a surrogate model for model-agnosticism and efficiency. Experiments on Llama2-13B and Mistral-8$\times$7B models confirm the effectiveness of our approach, particularly at ultra-low FPRs. Our code is available at \url{https://github.com/yepengliu/DAWA}.

Learning from Label Proportions (LLP) is a weakly-supervised paradigm that uses bag-level label proportions to train instance-level classifiers, offering a practical alternative to costly instance-level annotation. However, the weak supervision makes effective training challenging, and existing methods often rely on pseudo-labeling, which introduces noise. To address this, we propose RLPL, a two-stage framework. In the first stage, we use unsupervised contrastive learning to pretrain the encoder and train an auxiliary classifier with bag-level supervision. In the second stage, we introduce an LLP-OTD mechanism to refine pseudo labels and split them into high- and low-confidence sets. These sets are then used in LLPMix to train the final classifier. Extensive experiments and ablation studies on multiple benchmarks demonstrate that RLPL achieves comparable state-of-the-art performance and effectively mitigates pseudo-label noise.

Spectral decomposition of linear operators plays a central role in many areas of machine learning and scientific computing. Recent work has explored training neural networks to approximate eigenfunctions of such operators, enabling scalable approaches to representation learning, dynamical systems, and partial differential equations (PDEs). In this paper, we revisit a classical optimization framework from the computational physics literature known as the *orbital minimization method* (OMM), originally proposed in the 1990s for solving eigenvalue problems in computational chemistry. We provide a simple linear-algebraic proof of the consistency of the OMM objective, and reveal connections between this method and several ideas that have appeared independently across different domains. Our primary goal is to justify its broader applicability in modern learning pipelines. We adapt this framework to train neural networks to decompose positive semidefinite operators, and demonstrate its practical advantages across a range of benchmark tasks. Our results highlight how revisiting classical numerical methods through the lens of modern theory and computation can provide not only a principled approach for deploying neural networks in numerical simulation, but also effective and scalable tools for machine learning.