NeurIPS 2025 论文列表

Kernel ridge regression (KRR) is a foundational tool in machine learning, with recent work emphasizing its connections to neural networks. However, existing theory primarily addresses the i.i.d. setting, while real-world data often exhibits structured dependencies - particularly in applications like denoising score learning where multiple noisy observations derive from shared underlying signals. We present the first systematic study of KRR generalization for non-i.i.d. data with signal-noise causal structure, where observations represent different noisy views of common signals. Under standard spectral decay assumptions, we develop a novel blockwise decomposition method that enables precise concentration analysis for dependent data. Using this technique, we derive excess risk bounds for KRR that explicitly depend on: (1) the kernel spectrum, (2) causal structure parameters, and (3) sampling mechanisms (including relative sample sizes for signals and noises). We further apply our results to denoising score learning, establishing generalization guarantees and providing principled guidance for sampling noisy data points. This work advances KRR theory while providing practical tools for analyzing dependent data in modern machine learning applications.

We present WUKONG, a novel training-free framework for high-fidelity textured 3D morphing that takes a pair of source and target prompts (text or images) as input. Unlike conventional methods -- which rely on manual correspondence matching and deformation trajectory estimation (limiting generalization and requiring costly preprocessing) -- WUKONG leverages the generative prior of flow-based transformers to produce high-fidelity 3D transitions with rich texture details. To ensure smooth shape transitions, we exploit the inherent continuity of flow-based generative processes and formulate morphing as an optimal transport barycenter problem. We further introduce a sequential initialization strategy to prevent abrupt geometric distortions and preserve identity coherence. For faithful texture preservation, we propose a similarity-guided semantic consistency mechanism that selectively retains high-frequency details and enables precise control over blending dynamics. This avoids common artifacts like oversmoothing while maintaining semantic fidelity. Through extensive quantitative and qualitative evaluations, we demonstrate that WUKONG significantly outperforms state-of-the-art methods, achieving superior results across diverse geometry and texture variations.

LibriBrain represents the largest single-subject MEG dataset to date for speech decoding, with over 50 hours of recordings---5$\times$ larger than the next comparable dataset and 50$\times$ larger than most. This unprecedented `depth' of within-subject data enables exploration of neural representations at a scale previously unavailable with non-invasive methods. LibriBrain comprises high-quality MEG recordings together with detailed annotations from a single participant listening to naturalistic spoken English, covering nearly the full Sherlock Holmes canon. Designed to support advances in neural decoding, LibriBrain comes with a Python library for streamlined integration with deep learning frameworks, standard data splits for reproducibility, and baseline results for three foundational decoding tasks: speech detection, phoneme classification, and word classification. Baseline experiments demonstrate that increasing training data yields substantial improvements in decoding performance, highlighting the value of scaling up deep, within-subject datasets. By releasing this dataset, we aim to empower the research community to advance speech decoding methodologies and accelerate the development of safe, effective clinical brain-computer interfaces.

The Poisson Generalized Linear Model (GLM) is a foundational tool for analyzing neural spike train data. However, standard implementations rely on discretizing spike times into binned count data, limiting temporal resolution and scalability. Here, we develop stochastic optimization methods and polynomial approximations to the continuous-time analog of these models, and show them to be advantageous over their discrete-time counterparts. Further, we propose using a set of exponentially scaled Laguerre polynomials as an orthogonal temporal basis, which improves filter identification and yields closed-form integral solutions under the polynomial approximation. Applied to both synthetic and real spike-time data from rodent hippocampus, our methods demonstrate superior accuracy and scalability compared to traditional binned GLMs, enabling functional connectivity inference in large-scale neural recordings that are temporally precise on the order of synaptic dynamical timescales. We provide open-source implementations of both MC and PA estimators, optimized for GPU acceleration, to facilitate adoption in the neuroscience community.

Understanding representational similarity between neural recordings and computational models is essential for neuroscience, yet remains challenging to measure reliably due to the constraints on the number of neurons that can be recorded simultaneously. In this work, we apply tools from Random Matrix Theory to investigate how such limitations affect similarity measures, focusing on Centered Kernel Alignment (CKA) and Canonical Correlation Analysis (CCA). We propose an analytical framework for representational similarity analysis that relates measured similarities to the spectral properties of the underlying representations. We demonstrate that neural similarities are systematically underestimated under finite neuron sampling, mainly due to eigenvector delocalization. To overcome this, we introduce a denoising method to infer population-level similarity, enabling accurate analysis even with small neuron samples. Theoretical predictions are validated on synthetic and real datasets, offering practical strategies for interpreting neural data under finite sampling constraints.

When simulating partial differential equations, hybrid solvers combine coarse numerical solvers with learned correctors. They promise accelerated simulations while adhering to physical constraints. However, as shown in our theoretical framework, directly applying learned corrections to solver outputs leads to significant autoregressive errors, which originate from amplified perturbations that accumulate during long-term rollouts, especially in chaotic regimes. To overcome this, we propose the Indirect Neural Corrector ($\mathrm{INC}$), which integrates learned corrections into the governing equations rather than applying direct state updates. Our key insight is that $\mathrm{INC}$ reduces the error amplification on the order of $\Delta t^{-1} + L$, where $\Delta t$ is the timestep and $L$ the Lipschitz constant. At the same time, our framework poses no architectural requirements and integrates seamlessly with arbitrary neural networks and solvers. We test $\mathrm{INC}$ in extensive benchmarks, covering numerous differentiable solvers, neural backbones, and test cases ranging from a 1D chaotic system to 3D turbulence. INC improves the long-term trajectory performance ($R^2$) by up to 158.7\%, stabilizes blowups under aggressive coarsening, and for complex 3D turbulence cases yields speed-ups of several orders of magnitude. INC thus enables stable, efficient PDE emulation with formal error reduction, paving the way for faster scientific and engineering simulations with reliable physics guarantees.

Semi-Unbalanced Optimal Transport (SemiUOT) shows great promise in matching two probability measures by relaxing one of the marginal constraints. Previous solvers often incorporate an entropy regularization term, which can result in inaccurate matching solutions. To address this issue, we focus on determining the marginal probability distribution of SemiUOT with KL divergence using the proposed Equivalent Transformation Mechanism (ETM) approach. Furthermore, we extend the ETM-based method into exploiting the marginal probability distribution of Unbalanced Optimal Transport (UOT) with KL divergence for validating its generalization. Once the marginal probabilities of UOT/SemiUOT are determined, they can be transformed into a classical Optimal Transport (OT) problem. Moreover, we propose a KKT-Multiplier regularization term combined with Multiplier Regularized Optimal Transport (MROT) to achieve more accurate matching results. We conduct several numerical experiments to demonstrate the effectiveness of our proposed methods in addressing UOT/SemiUOT problems.

Serial dependence reflects how recent sensory history shapes current perception, producing two opposing biases: repulsion, where perception is repelled from recent stimuli, and attraction, where perception is drawn toward them. Repulsion typically occurs at the sensory perception stage, while attraction arises at the post-perception stage. To uncover the neural basis of these effects, we developed a two-layer continuous attractor neural network model incorporating synaptic short-term plasticity (STP). The lower layer, dominated by synaptic depression, models sensory processing and drives repulsion due to sustained neurotransmitter depletion. The higher layer, dominated by synaptic facilitation, models post-perception processing and drives attraction by sustained high neurotransmitter release probability. Our model successfully explains the serial dependence phenomena observed in the visual orientation judgment experiments, highlighting STP as the critical mechanism, with its time constants defining the temporal windows of repulsion and attraction. Furthermore, the model provides a neural foundation for the Bayesian interpretation of serial dependence. This study advances our understanding of how the neural system leverages STP to balance sensitivity in sensory perception with stability in post-perceptual cognition.

This paper establishes a continuous time approximation, a piece-wise continuous differential equation, for the discrete Heavy-Ball (HB) momentum method with explicit discretization error. Investigating continuous differential equations has been a promising approach for studying the discrete optimization methods. Despite the crucial role of momentum in gradient-based optimization methods, the gap between the original dynamics and the continuous time approximations due to the discretization error has not been comprehensively bridged yet. In this work, we study the HB momentum method in continuous time while putting more focus on the discretization error to provide additional theoretical tools to this area. In particular, we design a first-order piece-wise continuous differential equation, where we add a number of counter terms to account for the discretization error explicitly. As a result, we provide a continuous time model for the HB momentum method that allows the control of discretization error to arbitrary order of the learning rate. As an application, we leverage it to find a new implicit regularization of the directional smoothness and investigate the implicit bias of HB for diagonal linear networks, indicating how our results can be used in deep learning. Our theoretical findings are further supported by numerical experiments.

Human behavior is characterized by continuous learning to reduce uncertainties about the world in pursuit of goals. When trying to understand such behavior from observations, it is essential to account for this adaptive nature and reason about the uncertainties that may have led to seemingly suboptimal decisions. Nevertheless, most inverse approaches to sequential decision-making focus on inferring cost functions underlying stationary behavior or are limited to low-dimensional tasks. In this paper, we address this gap by considering the problem of inferring an agent's knowledge or awareness about the environment based on a given trajectory. We assume that the agent aims to reach a goal in an environment they only partially know, and integrates new information into their plan as they act. We propose a Bayesian approach to infer their latent knowledge state, leveraging an approximate navigation model that optimistically incorporates partial information while accounting for uncertainty. By combining sample-based Bayesian inference with dynamic graph algorithms, we achieve an efficient method for computing posterior beliefs about the agent's knowledge. Empirical validation using simulated behavioral data and human data from an online experiment demonstrates that our model effectively captures human navigation under uncertainty and reveals interpretable insights into their environmental knowledge.

Medical time-series data play a vital role in disease diagnosis but suffer from limited labeled samples and single-center bias, which hinder model generalization and lead to overfitting. To address these challenges, we propose DAAC (Discrepancy-Aware Adaptive Contrastive learning), a learnable multi-view contrastive framework that integrates external normal samples and enhances feature learning through adaptive contrastive strategies. DAAC consists of two key modules: (1) a Discrepancy Estimator, built upon a GAN-enhanced encoder-decoder architecture, captures the distribution of normal data and computes reconstruction errors as indicators of abnormality. These discrepancy features augment the target dataset to mitigate overfitting. (2) an Adaptive Contrastive Learner uses multi-head attention to extract discriminative representations by contrasting embeddings across multiple views and data granularities (subject, trial, epoch, and temporal levels), eliminating the need for handcrafted positive-negative sample pairs. Extensive experiments on three clinical datasets—covering Alzheimer’s disease, Parkinson’s disease, and myocardial infarction—demonstrate that DAAC significantly outperforms existing methods, even when only 10\% of labeled data is available, showing strong generalization and diagnostic performance. Our code is available at https://github.com/CUHKSZ-MED-BioE/DAAC.

In the classic expert problem, $\Phi$-regret measures the gap between the learner's total loss and that achieved by applying the best action transformation $\phi \in \Phi$. A recent work by Lu et al., [2025] introduced an adaptive algorithm whose regret against a comparator $\phi$ depends on a certain sparsity-based complexity measure of $\phi$, recovering and interpolating optimal bounds for standard regret notions such as external, internal, and swap regret. In this work, we propose a general idea to achieve an even better comparator-adaptive $\Phi$-regret bound via much simpler algorithms compared to Lu et al., [2025]. Specifically, we discover a prior distribution over all possible binary transformations and show that it suffices to achieve prior-dependent regret against these transformations. Then, we propose two concrete and efficient algorithms to achieve so, where the first one combines multiple copies of the kernelized Hedge algorithm of Farina et al., [2022], and the second one combines multiple copies of a variant of the BM-reduction [Blum and Mansour, 2007]. To further showcase the power of our methods and the advantages over Lu et al., [2025] besides the simplicity and better regret bounds, we also show that our second approach can be extended to the game setting to achieve accelerated and adaptive convergence rate to $\Phi$-equilibria for a class of general-sum games. When specified to the special case of correlated equilibria, our bound improves over the existing ones from Anagnostides et al., [2022a,b].

The development of Reasoning Large Language Models (RLLMs) has significantly improved multi-step reasoning capabilities, but it has also made hallucination problems more frequent and harder to eliminate. While existing approaches address hallucination through external knowledge integration, model parameter analysis, or self-verification mechanisms, they fail to provide a comprehensive insight into how hallucinations **emerge** and **evolve** throughout the reasoning chain. In this work, we investigate hallucination causality under constrained knowledge domains by auditing the Chain-of-Thought (CoT) trajectory and assessing the model's cognitive confidence in potentially erroneous or biased claims. Analysis reveals that in long-CoT settings, RLLMs may iteratively reinforce biases and errors through flawed reflective processes, ultimately inducing hallucinated reasoning paths. Counterintuitively, even with interventions at hallucination origins, reasoning chains display pronounced ''chain disloyalty'', resisting correction and sustaining flawed trajectories. We further point out that existing hallucination detection methods are *less reliable and interpretable than previously assumed*, especially in complex multi-step reasoning contexts. Unlike Anthropic's circuit tracing that requires access to model parameters, our auditing **enables more interpretable long-chain hallucination attribution in black-box settings**, demonstrating stronger generalizability and practical utility. Our code is available at [this link](https://github.com/Winnie-Lian/AHa_Meta_Cognitive).

Recognizing symbols in architectural CAD drawings is critical for various advanced engineering applications. In this paper, we propose a novel CAD data annotation engine that leverages intrinsic attributes from systematically archived CAD drawings to automatically generate high-quality annotations, thus significantly reducing manual labeling efforts. Utilizing this engine, we construct ArchCAD-400K, a large-scale CAD dataset consisting of 413,062 chunks from 5538 highly standardized drawings, making it over 26 times larger than the largest existing CAD dataset. ArchCAD-400K boasts an extended drawing diversity and broader categories, offering line-grained annotations. Furthermore, we present a new baseline model for panoptic symbol spotting, termed Dual-Pathway Symbol Spotter (DPSS). It incorporates an adaptive fusion module to enhance primitive features with complementary image features, achieving state-of-the-art performance and enhanced robustness. Extensive experiments validate the effectiveness of DPSS, demonstrating the value of ArchCAD-400K and its potential to drive innovation in architectural design and construction.

The use of large language models (LLMs) to simulate human behavior has gained significant attention, particularly through personas that approximate individual characteristics. Persona-based simulations hold promise for transforming disciplines that rely on population-level feedback, including social science, economic analysis, marketing research, and business operations. Traditional methods to collect realistic persona data face significant challenges. They are prohibitively expensive and logistically challenging due to privacy constraints, and often fail to capture multi-dimensional attributes, particularly subjective qualities. Consequently, synthetic persona generation with LLMs offers a scalable, cost-effective alternative. However, current approaches rely on ad hoc and heuristic generation techniques that do not guarantee methodological rigor or simulation precision, resulting in systematic biases in downstream tasks. Through extensive large-scale experiments including presidential election forecasts and general opinion surveys of the U.S. population, we reveal that these biases can lead to significant deviations from real-world outcomes. Based on the experimental results, this position paper argues that **a rigorous and systematic science of persona generation is needed to ensure the reliability of LLM-driven simulations of human behavior.** We call for not only methodological innovations and empirical foundations but also interdisciplinary organizational and institutional support for the development of this field. To support further research and development in this area, we have open-sourced approximately one million generated personas, available for public access and analysis.

Human brain achieves dynamic stability-plasticity balance through synaptic homeostasis, a self-regulatory mechanism that stabilizes critical memory traces while preserving optimal learning capacities. Inspired by this biological principle, we propose SPICED: a neuromorphic framework that integrates the synaptic homeostasis mechanism for unsupervised continual EEG decoding, particularly addressing practical scenarios where new individuals with inter-individual variability emerge continually. SPICED comprises a novel synaptic network that enables dynamic expansion during continual adaptation through three bio-inspired neural mechanisms: (1) critical memory reactivation, which mimics brain functional specificity, selectively activates task-relevant memories to facilitate adaptation; (2) synaptic consolidation, which strengthens these reactivated critical memory traces and enhances their replay prioritizations for further adaptations and (3) synaptic renormalization, which are periodically triggered to weaken global memory traces to preserve learning capacities. The interplay within synaptic homeostasis dynamically strengthens task-discriminative memory traces and weakens detrimental memories. By integrating these mechanisms with continual learning system, SPICED preferentially replays task-discriminative memory traces that exhibit strong associations with newly emerging individuals, thereby achieving robust adaptations. Meanwhile, SPICED effectively mitigates catastrophic forgetting by suppressing the replay prioritization of detrimental memories during long-term continual learning. Validated on three EEG datasets, SPICED show its effectiveness. More importantly, SPICED bridges biological neural mechanisms and artificial intelligence through synaptic homeostasis, providing insights into the broader applicability of bio-inspired principles.

Large Language Models (LLMs) are being explored for applications in scientific research, including their capabilities to synthesize literature, answer research questions, generate research ideas, and even conduct computational experiments. Ultimately, our goal is for these to help scientists derive novel scientific insights. In many areas of science, such insights often arise from processing and visualizing data to understand its patterns. However, evaluating whether an LLM-mediated scientific workflow produces outputs conveying the correct scientific insights is challenging to evaluate and has not been addressed in past work. We introduce AstroVisBench, the first benchmark for both scientific computing and visualization in the astronomy domain. AstroVisBench judges a language model’s ability to both (1) create astronomy-specific workflows to process and analyze data and (2) visualize the results of these workflows through complex plots. Our evaluation of visualizations uses a novel LLM-as-a-judge workflow, which is validated against annotation by five professional astronomers. Using AstroVisBench we present an evaluation of state-of-the-art language models, showing a significant gap in their ability to engage in astronomy research as useful assistants. This evaluation provides a strong end-to-end evaluation for AI scientists that offers a path forward for the development of visualization-based workflows, which are central to a broad range of domains from physics to biology.

Fusing multimodal brain imaging has been a hot topic since different modalities of brain imaging can provide complementary information. However, due to the size of simultaneous recorded fMRI-EEG dataset being limited and the substantial discrepancy between hemodynamic responses of fMRI and neural oscillations of EEG, the joint modeling of fMRI and EEG images is a rarely explored area and has not yielded satisfactory results. Existing studies have also indicated that the relationships between region of interest (ROI) are not one-to-one when synchronizing fMRI and EEG. Current graph-based multimodal modeling methods overlook those information. Based on this, we propose a hypergraph based fMRI-EEG modeling framework for asynchronous fMRI-EEG data named FE-NET. To the best of our knowledge, this is the first attempt to jointly model asynchronous EEG and fMRI data as Neural ODEs based hypergraph. Extensive experiments have demonstrated that the proposed FE-NET outperforms many state-of-the-art brain imaging modeling methods. Meanwhile, compared to simultaneously recorded fMRI-EEG data, asynchronously acquired fMRI-EEG data is less costly, which demonstrates the practical applicability of our method.

Multimodal deep learning systems are deployed in dynamic scenarios due to the robustness afforded by multiple sensing modalities. Nevertheless, they struggle with varying compute resource availability (due to multi-tenancy, device heterogeneity, etc.) and fluctuating quality of inputs (from sensor feed corruption, environmental noise, etc.). Statically provisioned multimodal systems cannot adapt when compute resources change over time, while existing dynamic networks struggle with strict compute budgets. Additionally, both systems often neglect the impact of variations in modality quality. Consequently, modalities suffering substantial corruption may needlessly consume resources better allocated towards other modalities. We propose ADMN, a layer-wise Adaptive Depth Multimodal Network capable of tackling both challenges - it adjusts the total number of active layers across all modalities to meet compute resource constraints, and continually reallocates layers across input modalities according to their modality quality. Our evaluations showcase ADMN can match the accuracy of state-of-the-art networks while reducing up to 75% of their floating-point operations.