NeurIPS 2025 论文列表

Expanding on neural operators, we propose a novel framework for stochastic process learning across arbitrary domains. In particular, we develop operator flow matching (OFM) for learning stochastic process priors on function spaces. OFM provides the probability density of the values of any collection of points and enables mathematically tractable functional regression at new points with mean and density estimation. Our method outperforms state-of-the-art models in stochastic process learning, functional regression, and prior learning.

While there has been significant progress in the field of 3D avatar creation from visual observations, modeling physically plausible dynamics of humans with loose garments remains a challenging problem. Although a few existing works address this problem by leveraging physical simulation, they suffer from limited accuracy or robustness to novel animation inputs. In this work, we present MPMAvatar, a framework for creating 3D human avatars from multi-view videos that supports highly realistic, robust animation, as well as photorealistic rendering from free viewpoints. For accurate and robust dynamics modeling, our key idea is to use a Material Point Method-based simulator, which we carefully tailor to model garments with complex deformations and contact with the underlying body by incorporating an anisotropic constitutive model and a novel collision handling algorithm. We combine this dynamics modeling scheme with our canonical avatar that can be rendered using 3D Gaussian Splatting with quasi-shadowing, enabling high-fidelity rendering for physically realistic animations. In our experiments, we demonstrate that MPMAvatar significantly outperforms the existing state-of-the-art physics-based avatar in terms of (1) dynamics modeling accuracy, (2) rendering accuracy, and (3) robustness and efficiency. Additionally, we present a novel application in which our avatar generalizes to unseen interactions in a zero-shot manner—which was not achievable with previous learning-based methods due to their limited simulation generalizability. Our code will be publicly available.

The brain is made up of a vast set of heterogeneous regions that dynamically organize into pathways as a function of task demands. Examples of such pathways can be found in the interactions between cortical and subcortical networks during learning, or in sub-networks specializing for task characteristics such as difficulty or modality. Despite the large role these pathways play in cognition, the mechanisms through which brain regions organize into pathways remain unclear. In this work, we use an extension of the Heterogeneous Mixture-of-Experts architecture to show that heterogeneous regions do not form processing pathways by themselves, implying that the brain likely implements specific constraints which result in the reliable formation of pathways. We identify three biologically relevant inductive biases that encourage pathway formation: a routing cost imposed on the use of more complex regions, a scaling factor that reduces this cost when task performance is low, and randomized expert dropout. When comparing our resulting Mixture-of-Pathways model with the brain, we observe that the artificial pathways in our model match how the brain uses cortical and subcortical systems to learn and solve tasks of varying difficulty. In summary, we introduce a novel framework for investigating how the brain forms task-specific pathways through inductive biases, and the effects these biases have on the behavior of Mixture-of-Experts models.

In this paper, we study the visual redundancy problem of multimodal large language models (MLLMs) from the perspective of attention behaviors. Via extensive empirical experiments, we observe and conclude three main inference stages of MLLMs: (i) Early fusion between tokens is first accomplished quickly. (ii) Intra-modality modeling then comes to play. (iii) Multimodal reasoning resumes and lasts until the end of inference. In particular, we reveal that visual tokens will stop contributing to reasoning when the text tokens receive enough image information. Based on this observation, we propose an effective method to improve the efficiency of MLLMs, termed dynamic visual-token exit (DyVTE), which is orthogonal but collaborative to previous token-wise visual compression methods. To validate the efficacy of DyVTE, we apply it to a set of MLLMs, including LLaVA, VILA, EAGLE and InternVL. The experimental results not only show the effectiveness of our DyVTE in improving MLLMs' efficiency, e.g., DyVTE reduces the computation overhead of LLaVA-1.5 by up to 45.7% without performance drop, but also reveal a general pattern across multiple MLLMs, well facilitating the in-depth analysis of MLLMs. Our code is anonymously released at https://anonymous.4open.science/r/AnonymousDyVTE-26AB/.

Large Language Models (LLMs) have been increasingly used to optimize code efficiency. Evaluating their effectiveness and further suggesting optimization opportunities often rely on high-quality tests to demonstrate the performance bottlenecks presented in the program. However, existing approaches rely on a limited set of hand-curated inputs or LLM-generated uninteresting length-stressing tests, failing to reveal more nuanced optimization opportunities. We present WEDGE, a framework for generating performance-stressing input given the program under test. WEDGE synthesizes explicit performance-characterizing constraints in the form of branch conditions to partition the programs' execution space into performance-specific regions. When integrated with the coverage-guided fuzzer, reaching different regions introduces explicit rewards for test generation to explore1 inefficient implementations. Our evaluation shows that WEDGE introduces a significant slowdown compared to the tests in CodeContests and those claimed to be optimized by existing approaches. From the utility perspective, integrating our tests substantially improves the existing code optimization approaches that1 rely on test-driven execution feedback. We release PERFFORGE, the performance1 tests generated by WEDGE, to benchmark future approaches for efficient code1 generation at https://github.com/elmerjfudd/wedge.

Computational cognitive models, which formalize theories of cognition, enable researchers to quantify cognitive processes and arbitrate between competing theories by fitting models to behavioral data. Traditionally, these models are handcrafted, which requires significant domain knowledge, coding expertise, and time investment. However, recent advances in machine learning offer solutions to these challenges. In particular, Large Language Models (LLMs) have demonstrated remarkable capabilities for in-context pattern recognition, leveraging knowledge from diverse domains to solve complex problems, and generating executable code that can be used to facilitate the generation of cognitive models. Building on this potential, we introduce a pipeline for Guided generation of Computational Cognitive Models (GeCCo). Given task instructions, participant data, and a template function, GeCCo prompts an LLM to propose candidate models, fits proposals to held-out data, and iteratively refines them based on feedback constructed from their predictive performance. We benchmark this approach across four different cognitive domains -- decision making, learning, planning, and memory -- using three open-source LLMs, spanning different model sizes, capacities, and families. On four human behavioral data sets, the LLM generated models that consistently matched or outperformed the best domain-specific models from the cognitive science literature. To validate these findings, we performed control experiments that investigated (1) the contribution of the different LLM features (model size, model family, capacities); (2) the causal role of different prompt components; (3) the effect of data contamination; (4) the ability to recover ground truth models from simulated data; and (5) the total explainable variance in human behavior captured by LLM-generated models. Taken together, our results suggest that LLMs can rapidly generate cognitive models with conceptually plausible theories that rival -- or even surpass -- the best models from the literature across diverse task domains.

Understanding the behavior of deep reinforcement learning (DRL) agents—particularly as task and agent sophistication increase—requires more than simple comparison of reward curves, yet standard methods for behavioral analysis remain underdeveloped in DRL. We apply tools from neuroscience and ethology to study DRL agents in a novel, complex, partially observable environment, ForageWorld, designed to capture key aspects of real-world animal foraging—including sparse, depleting resource patches, predator threats, and spatially extended arenas. We use this environment as a platform for applying joint behavioral and neural analysis to agents, revealing detailed, quantitatively grounded insights into agent strategies, memory, and planning. Contrary to common assumptions, we find that model-free RNN-based DRL agents can exhibit structured, planning-like behavior purely through emergent dynamics—without requiring explicit memory modules or world models. Our results show that studying DRL agents like animals—analyzing them with neuroethology-inspired tools that reveal structure in both behavior and neural dynamics—uncovers rich structure in their learning dynamics that would otherwise remain invisible. We distill these tools into a general analysis framework linking core behavioral and representational features to diagnostic methods, which can be reused for a wide range of tasks and agents. As agents grow more complex and autonomous, bridging neuroscience, cognitive science, and AI will be essential—not just for understanding their behavior, but for ensuring safe alignment and maximizing desirable behaviors that are hard to measure via reward. We show how this can be done by drawing on lessons from how biological intelligence is studied.

Molecular Relational Learning (MRL) is a rapidly growing field that focuses on understanding the interaction dynamics between molecules, which is crucial for applications ranging from catalyst engineering to drug discovery. Despite recent progress, earlier MRL approaches are limited to using only the 2D topological structure of molecules, as obtaining the 3D interaction geometry remains prohibitively expensive. This paper introduces a novel 3D geometric pre-training strategy for MRL (3DMRL) that incorporates a 3D virtual interaction environment, overcoming the limitations of costly traditional quantum mechanical calculation methods. With the constructed 3D virtual interaction environment, 3DMRL trains 2D MRL model to learn the global and local 3D geometric information of molecular interaction. Extensive experiments on various tasks using real-world datasets, including out-of-distribution and extrapolation scenarios, demonstrate the effectiveness of 3DMRL, showing up to a 24.93% improvement in performance across 40 tasks. Our code is publicly available at https://github.com/Namkyeong/3DMRL.

Imagine hearing a dog bark and instinctively turning toward the sound—only to find a parked car, while a silent dog sits nearby. Such moments of sensory conflict challenge perception, yet humans flexibly resolve these discrepancies, prioritizing auditory cues over misleading visuals to accurately localize sounds. Despite the rapid advancement of multimodal AI models that integrate vision and sound, little is known about how these systems handle cross-modal conflicts or whether they favor one modality over another. Here, we systematically and quantitatively examine modality bias and conflict resolution in AI models for Sound Source Localization (SSL). We evaluate a wide range of state-of-the-art multimodal models and compare them against human performance in psychophysics experiments spanning six audiovisual conditions, including congruent, conflicting, and absent visual and audio cues. Our results reveal that humans consistently outperform AI in SSL and exhibit greater robustness to conflicting or absent visual information by effectively prioritizing auditory signals. In contrast, AI shows a pronounced bias toward vision, often failing to suppress irrelevant or conflicting visual input, leading to chance-level performance. To bridge this gap, we present EchoPin, a neuroscience-inspired multimodal model for SSL that emulates human auditory perception. The model is trained on our carefully curated AudioCOCO dataset, in which stereo audio signals are first rendered using a physics-based 3D simulator, then filtered with Head-Related Transfer Functions (HRTFs) to capture pinnae, head, and torso effects, and finally transformed into cochleagram representations that mimic cochlear processing. To eliminate existing biases in standard benchmark datasets, we carefully controlled the vocal object sizes, semantics, and spatial locations in the corresponding images of AudioCOCO. EchoPin outperforms existing models trained on standard audio-visual datasets. Remarkably, consistent with neuroscience findings, it exhibits a human-like localization bias, favoring horizontal (left–right) precision over vertical (up–down) precision. This asymmetry likely arises from HRTF-shaped and cochlear-modulated stereo audio and the lateral placement of human ears, highlighting how sensory input quality and physical structure jointly shape precision of multimodal representations. All code, data, and models are available \href{https://github.com/CuriseJia/SSHS}{here}.

Recurrent neural networks (RNNs) trained on neuroscience-inspired tasks offer powerful models of brain computation. However, typical training paradigms rely on open-loop, supervised settings, whereas real-world learning unfolds in closed-loop environments. Here, we develop a mathematical theory describing the learning dynamics of linear RNNs trained in closed-loop contexts. We first demonstrate that two otherwise identical RNNs, trained in either closed- or open-loop modes, follow markedly different learning trajectories. To probe this divergence, we analytically characterize the closed-loop case, revealing distinct stages aligned with the evolution of the training loss. Specifically, we show that the learning dynamics of closed-loop RNNs, in contrast to open-loop ones, are governed by an interplay between two competing objectives: short-term policy improvement and long-term stability of the agent-environment interaction. Finally, we apply our framework to a realistic motor control task, highlighting its broader applicability. Taken together, our results underscore the importance of modeling closed-loop dynamics in a biologically plausible setting.

In recent years, the alignment between artificial neural network (ANN) embeddings and blood oxygenation level dependent (BOLD) responses in functional magnetic resonance imaging (fMRI) via neural encoding models has significantly advanced research on neural representation mechanisms and interpretability in the brain. However, these approaches remain limited in characterizing the brain’s inherently nonlinear response properties. To address this, we propose the Jacobian-based Nonlinearity Evaluation (JNE), an interpretability metric for nonlinear neural encoding models. JNE quantifies nonlinearity by statistically measuring the dispersion of local linear mappings (Jacobians) from model representations to predicted BOLD responses, thereby approximating the nonlinearity of BOLD signals. Centered on proposing JNE as a novel interpretability metric, we validated its effectiveness through controlled simulation experiments on various activation functions and network architectures, and further verified it on real fMRI data, demonstrating a hierarchical progression of nonlinear characteristics from primary to higher-order visual cortices, consistent with established cortical organization. We further extended JNE with Sample-Specificity (JNE-SS), revealing stimulus-selective nonlinear response patterns in functionally specialized brain regions. As the first interpretability metric for quantifying nonlinear responses, JNE provides new insights into brain information processing. Code available at https://github.com/Gaitxh/JNE.

Discrete diffusion models have emerged as a powerful generative modeling framework for discrete data with successful applications spanning from text generation to image synthesis. However, their deployment faces challenges due to the high dimensionality of the state space, necessitating the development of efficient inference algorithms. Current inference approaches mainly fall into two categories: exact simulation and approximate methods such as $\tau$-leaping. While exact methods suffer from unpredictable inference time and redundant function evaluations, $\tau$-leaping is limited by its first-order accuracy. In this work, we advance the latter category by tailoring the first extension of high-order numerical inference schemes to discrete diffusion models, enabling larger step sizes while reducing error. We rigorously analyze the proposed schemes and establish the second-order accuracy of the $\theta$-Trapezoidal method in KL divergence. Empirical evaluations on GSM8K-level math-reasoning, GPT-2-level text, and ImageNet-level image generation tasks demonstrate that our method achieves superior sample quality compared to existing approaches under equivalent computational constraints, with consistent performance gains across models ranging from 200M to 8B. Our code is available at https://github.com/yuchen-zhu-zyc/DiscreteFastSolver

The coordinated activity of neural populations underlies myriad brain functions. Manipulating this activity using brain stimulation techniques has great potential for scientific and clinical applications, as it provides a tool to causally influence brain function. To improve the accuracy by which one can manipulate neural activity, it is important to (1) take into account the pre-stimulation brain state, which can influence the brain’s response to stimulation, and (2) adaptively update stimulation parameters over time to compensate for changes in the brain’s response to stimulation. In this work, we propose Online MicroStimulation Optimization (OMiSO), a brain stimulation framework that leverages brain state information to find stimulation parameters that can drive neural population activity toward specified states. OMiSO includes two key advances: i) training a stimulation-response model that leverages the pre-stimulation brain state, and inverting this model to choose the stimulation parameters, and ii) updating this inverse model online using newly-observed responses to stimulation. We tested OMiSO using intracortical microstimulation with a ``Utah'' array and found that it outperformed competing methods that do not incorporate these advances. Taken together, OMiSO provides greater accuracy in achieving specified activity states, thereby advancing neuromodulation technologies for understanding the brain and for treating brain disorders.

This study aims to enlarge our current knowledge on the application of brain-inspired network science principles for training artificial neural networks (ANNs) with sparse connectivity. Dynamic sparse training (DST) emulates the synaptic turnover of real brain networks, reducing the computational demands of training and inference in ANNs. However, existing DST methods face difficulties in maintaining peak performance at high connectivity sparsity levels. The Cannistraci-Hebb training (CHT) is a brain-inspired method that is used in DST for growing synaptic connectivity in sparse neural networks. CHT leverages a gradient-free, topology-driven link regrowth mechanism, which has been shown to achieve ultra-sparse (1\% connectivity or lower) advantage across various tasks compared to fully connected networks. Yet, CHT suffers two main drawbacks: (i) its time complexity is $\mathcal{O}(N\cdot d^3)$- N node network size, d node degree - hence it can be efficiently applied only to ultra-sparse networks. (ii) it rigidly selects top link prediction scores, which is inappropriate for the early training epochs, when the network topology presents many unreliable connections. Here, we design the first brain-inspired network model - termed bipartite receptive field (BRF) - to initialize the connectivity of sparse artificial neural networks. Then, we propose a matrix multiplication GPU-friendly approximation of the CH link predictor, which reduces the computational complexity to $\mathcal{O}(N^3)$, enabling a fast implementation of link prediction in large-scale models. Moreover, we introduce the Cannistraci-Hebb training soft rule (CHTs), which adopts a flexible strategy for sampling connections in both link removal and regrowth, balancing the exploration and exploitation of network topology. Additionally, we propose a sigmoid-based gradual density decay strategy, leading to an advanced framework referred to as CHTss. Empirical results show that BRF offers performance advantages over previous network science models. Using 1\% of connections, CHTs outperforms fully connected networks in MLP architectures on visual classification tasks, compressing some networks to less than 30\% of the nodes. Using 5\% of the connections, CHTss outperforms fully connected networks in two Transformer-based machine translation tasks. Finally, with only 30\% of the connections, both CHTs and CHTss achieve superior performance over other dynamic sparse training methods, and perform on par with—or even surpass—their fully connected counterparts in language modeling across various sparsity levels within the LLaMA model family. The code is available at: https://github.com/biomedical-cybernetics/Cannistraci-Hebb-training.

Diffusion models are a powerful tool for probabilistic forecasting, yet most applications in high-dimensional complex systems predict future states individually. This approach struggles to model complex temporal dependencies and fails to explicitly account for the progressive growth of uncertainty inherent to the systems. While rolling diffusion frameworks, which apply increasing noise to forecasts at longer lead times, have been proposed to address this, their integration with state-of-the-art, high-fidelity diffusion techniques remains a significant challenge. We tackle this problem by introducing Elucidated Rolling Diffusion Models (ERDM), the first framework to successfully unify a rolling forecast structure with the principled, performant design of Elucidated Diffusion Models (EDM). To do this, we adapt the core EDM components--its noise schedule, network preconditioning, and Heun sampler--to the rolling forecast setting. The success of this integration is driven by three key contributions: $(i)$ a novel loss weighting scheme that focuses model capacity on the mid-range forecast horizons where determinism gives way to stochasticity; $(ii)$ an efficient initialization strategy using a pre-trained EDM for the initial window; and $(iii)$ a bespoke hybrid sequence architecture for robust spatiotemporal feature extraction under progressive denoising. On 2D Navier–Stokes simulations and ERA5 global weather forecasting at $1.5^\circ$ resolution, ERDM consistently outperforms key diffusion-based baselines, including conditional autoregressive EDM. ERDM offers a flexible and powerful general framework for tackling diffusion-based dynamics forecasting problems where modeling uncertainty propagation is paramount.

There is extensive literature on accelerating first-order optimization methods in an Euclidean setting. Under which conditions such acceleration is feasible in Riemannian optimization problems is an active area of research. Motivated by the recent success of silver stepsize methods in the Euclidean setting, we undertake a study of such algorithms in the Riemannian setting. We provide the new class of algorithms determined by the choice of vector transport that allows the silver stepsize acceleration on Riemannian manifolds for the function classes associated with the corresponding vector transport. As a core application, we show that our algorithm recovers the standard Wasserstein gradient descent on the 2-Wasserstein space and, as a result, provides the first provable accelerated gradient method for potential functional optimization problems in the Wasserstein space. In addition, we validate the numerical strength of the algorithm for standard benchmark tasks on the space of symmetric positive definite matrices.

Quantum computing is an emerging field recognized for the significant speedup it offers over classical computing through quantum algorithms. However, designing and implementing quantum algorithms pose challenges due to the complex nature of quantum mechanics and the necessity for precise control over quantum states. Despite the significant advancements in AI, there has been a lack of datasets specifically tailored for this purpose. In this work, we introduce QCircuitBench, the first benchmark dataset designed to evaluate AI's capability in designing and implementing quantum algorithms in the form of quantum circuit codes. Unlike using AI for writing traditional codes, this task is fundamentally more complicated due to highly flexible design space. Our key contributions include: 1. A general framework which formulates the key features of quantum algorithm design task for Large Language Models. 2. Implementation for quantum algorithms from basic primitives to advanced applications, spanning 3 task suites, 25 algorithms, and 120,290 data points. 3. Automatic validation and verification functions, allowing for iterative and interactive evaluation without human inspection. 4. Promising potential as a training dataset through primitive fine-tuning results. We observed several interesting experimental phenomena: fine-tuning does not always outperform few-shot learning, and LLMs tend to exhibit consistent error patterns. QCircuitBench provides a comprehensive benchmark for AI-driven quantum algorithm design, while also revealing some limitations of LLMs in this domain.

Generating realistic brain connectivity matrices is key to analyzing population heterogeneity in brain organization, understanding disease, and augmenting data in challenging classification problems. Functional connectivity matrices lie in constrained spaces—such as the set of symmetric positive definite or correlation matrices—that can be modeled as Riemannian manifolds. However, using Riemannian tools typically requires redefining core operations (geodesics, norms, integration), making generative modeling computationally inefficient. In this work, we propose DiffeoCFM, an approach that enables conditional flow matching (CFM) on matrix manifolds by exploiting pullback metrics induced by global diffeomorphisms on Euclidean spaces. We show that Riemannian CFM with such metrics is equivalent to applying standard CFM after data transformation. This equivalence allows efficient vector field learning, and fast sampling with standard ODE solvers. We instantiate DiffeoCFM with two different settings: the matrix logarithm for covariance matrices and the normalized Cholesky decomposition for correlation matrices. We evaluate DiffeoCFM on three large-scale fMRI datasets with more than $4600$ scans from $2800$ subjects (ADNI, ABIDE, OASIS‑3) and two EEG motor imagery datasets with over $30000$ trials from $26$ subjects (BNCI2014‑002 and BNCI2015‑001). It enables fast training and achieves state-of-the-art performance, all while preserving manifold constraints. Code: https://github.com/antoinecollas/DiffeoCFM

Brain-inspired spiking neural networks (SNNs) provide energy-efficient computation through event-driven processing. However, the shared weights across multiple timesteps lead to serious temporal feature redundancy, limiting both efficiency and performance. This issue is further aggravated when processing static images due to the duplicated input. To mitigate this problem, we propose a parameter-free and plug-and-play module named Mutual Information-based Temporal Redundancy Quantification and Reduction (MI-TRQR), constructing energy-efficient SNNs. Specifically, Mutual Information (MI) is properly introduced to quantify redundancy between discrete spike features at different timesteps on two spatial scales: pixel (local) and the entire spatial features (global). Based on the multi-scale redundancy quantification, we apply a probabilistic masking strategy to remove redundant spikes. The final representation is subsequently recalibrated to account for the spike removal. Extensive experimental results demonstrate that our MI-TRQR achieves sparser spiking firing, higher energy efficiency, and better performance concurrently with different SNN architectures in tasks of neuromorphic data classification, static data classification, and time-series forecasting. Notably, MI-TRQR increases accuracy by \textbf{1.7\%} on CIFAR10-DVS with 4 timesteps while reducing energy cost by \textbf{37.5\%}. Our codes are available at https://github.com/dfxue/MI-TRQR.