NeurIPS 2025 论文列表

People's goal-directed behaviors are influenced by their cognitive biases, and autonomous systems that interact with people should be aware of this. For example, people's attention to objects in their environment will be biased in a way that systematically affects how they perform everyday tasks such as driving to work. Here, building on recent work in computational cognitive science, we formally articulate the \textit{attention-aware inverse planning problem}, in which the goal is to estimate a person's attentional biases from their actions. We demonstrate how attention-aware inverse planning systematically differs from standard inverse reinforcement learning and how cognitive biases can be inferred from behavior. Finally, we present an approach to attention-aware inverse planning that combines deep reinforcement learning with computational cognitive modeling. We use this approach to infer the attentional strategies of RL agents in real-life driving scenarios selected from the Waymo Open Dataset, demonstrating the scalability of estimating cognitive biases with attention-aware inverse planning.

Foundation models have shown remarkable success across scientific domains, yet their impact in chemistry remains limited due to the absence of diverse, large-scale, high-quality datasets that reflect the field's multifaceted nature. We present the ChemPile, an open dataset containing over 75 billion tokens of curated chemical data, specifically built for training and evaluating general-purpose models in the chemical sciences. The dataset mirrors the human learning journey through chemistry---from educational foundations to specialized expertise---spanning multiple modalities and content types including structured data in diverse chemical representations (SMILES, SELFIES, IUPAC names, InChI, molecular renderings), scientific and educational text, executable code, and chemical images. ChemPile integrates foundational knowledge (textbooks, lecture notes), specialized expertise (scientific articles and language-interfaced data), visual understanding (molecular structures, diagrams), and advanced reasoning (problem-solving traces and code)---mirroring how human chemists develop expertise through diverse learning materials and experiences. Constructed through hundreds of hours of expert curation, the ChemPile captures both foundational concepts and domain-specific complexity. We provide standardized training, validation, and test splits, enabling robust benchmarking. ChemPile is openly released via HuggingFace with a consistent API, permissive license, and detailed documentation. We hope the ChemPile will serve as a catalyst for chemical AI, enabling the development of the next generation of chemical foundation models.

Large language models (LLMs) have achieved remarkable performance across many generation tasks. Nevertheless, effectively aligning them with desired behaviors remains a significant challenge. Activation steering is an effective and cost-efficient approach that directly modifies the activations of LLMs during the inference stage, aligning their responses with the desired behaviors and avoiding the high cost of fine-tuning. Existing methods typically indiscriminately intervene to all generations or rely solely on the question to determine intervention, which limits the accurate assessment of the intervention strength. To this end, we propose the **F**lexible **A**ctivation **S**teering with **B**acktracking (**FASB**) framework, which dynamically determines both the necessity and strength of intervention by tracking the internal states of the LLMs during generation, considering both the question and the generated content. Since intervening after detecting a deviation from the desired behavior is often too late, we further propose the backtracking mechanism to correct the deviated tokens and steer the LLMs toward the desired behavior. Extensive experiments on the TruthfulQA dataset and six multiple-choice datasets demonstrate that our method outperforms baselines. Our code will be released at https://github.com/gjw185/FASB.

Deep learning-based image stitching methods have achieved promising performance on conventional stitching datasets. However, real-world scenarios may introduce challenges such as complex weather conditions, illumination variations, and dynamic scene motion, which severely degrade image quality and lead to significant misalignment in stitching results. To solve this problem, we propose an adverse condition-tolerant image stitching network, dubbed ACDIS. We first introduce a bidirectional consistency learning framework, which ensures reliable alignment through an iterative optimization paradigm that integrates differentiable image restoration and Gaussian-distribute encoded homography estimation. Subsequently, we incorporate motion constraints into the seamless composition network to produce robust stitching results without interference from moving scenes. We further propose the first adverse scene image stitching dataset, which covers diverse parallax and scenes under low-light, haze, and underwater environments. Extensive experiments show that the proposed method can generate visually pleasing stitched images under adverse conditions, outperforming state-of-the-art methods.

The increasing use of 360$^\circ$ images across various domains has emphasized the need for robust depth estimation techniques tailored for omnidirectional images. However, obtaining large-scale labeled datasets for 360$^\circ$ depth estimation remains a significant challenge. In this paper, we propose RPG360, a training-free robust 360$^\circ$ monocular depth estimation method that leverages perspective foundation models and graph optimization. Our approach converts 360$^\circ$ images into six- face cubemap representations, where a perspective foundation model is employed to estimate depth and surface normals. To address depth scale inconsistencies across different faces of the cubemap, we introduce a novel depth scale alignment technique using graph-based optimization, which parameterizes the predicted depth and normal maps while incorporating an additional per-face scale parameter. This optimization ensures depth scale consistency across the six-face cubemap while preserving 3D structural integrity. Furthermore, as foundation models exhibit inherent robustness in zero-shot settings, our method achieves superior performance across diverse datasets, including Matterport3D, Stanford2D3D, and 360Loc. We also demonstrate the versatility of our depth estimation approach by validating its benefits in downstream tasks such as feature matching 3.2 ∼ 5.4% and Structure from Motion 0.2 ∼ 9.7% in AUC@5$^\circ$.

Recurrent neural networks (RNNs) provide a powerful approach in neuroscience to infer latent dynamics in neural populations and to generate hypotheses about the neural computations underlying behavior. However, past work has focused on relatively simple, input-driven, and largely deterministic behaviors - little is known about the mechanisms that would allow RNNs to generate the richer, spontaneous, and potentially stochastic behaviors observed in natural settings. Modeling with Hidden Markov Models (HMMs) has revealed a segmentation of natural behaviors into discrete latent states with stochastic transitions between them, a type of dynamics that may appear at odds with the continuous state spaces implemented by RNNs. Here we first show that RNNs can replicate HMM emission statistics and then reverse-engineer the trained networks to uncover the mechanisms they implement. In the absence of inputs, the activity of trained RNNs collapses towards a single fixed point. When driven by stochastic input, trajectories instead exhibit noise-sustained dynamics along closed orbits. Rotation along these orbits modulates the emission probabilities and is governed by transitions between regions of slow, noise-driven dynamics connected by fast, deterministic transitions. The trained RNNs develop highly structured connectivity, with a small set of “kick neurons” initiating transitions between these regions. This mechanism emerges during training as the network shifts into a regime of stochastic resonance, enabling it to perform probabilistic computations. Analyses across multiple HMM architectures — fully connected, cyclic, and linear-chain — reveal that this solution generalizes through the modular reuse of the same dynamical motif, suggesting a compositional principle by which RNNs can emulate complex discrete latent dynamics.

Brain disorders have been consistently associated with abnormalities in specific brain regions or neural circuits. Identifying key brain regional activities and functional connectivity patterns is essential for discovering more precise neurobiological biomarkers. However, previous studies have primarily emphasized alterations in functional connectivity while overlooking abnormal neuronal population activity within brain regions. To bridge this gap, we propose a novel Local-Global Coupling Spiking Graph Transformer (LGC-SGT) that jointly models both inter-regional connectivity differences and deviations in neuronal population firing rates within brain regions, enabling a dual-perspective neuropathological analysis. The global pathway leverages spike-based computation in LGC-SGT to model biologically plausible aberrant neural firing dynamics, while the local pathway adaptively captures abnormal graph-based representations of brain connectivity learned by local plasticity in the liquid state machine module. Furthermore, we design a shortcut-enhanced output strategy in LGC-SGT with the hybrid loss function to suppress outlier interference caused by inter-individual and inter-center variability, enabling a more robust decision boundary. Extensive experiments on three brain disorder datasets demonstrate that our model consistently outperforms state-of-the-art graph methods in brain disorder diagnosis. Moreover, it facilitates the extraction of interpretable neurobiological biomarkers by jointly analyzing regional neural activity and functional connectivity, offering a more comprehensive framework for brain disorder understanding and diagnosis.

The powerful reasoning capabilities of Large Language Models (LLMs) in mathematics and coding, combined with their ability to automate complex tasks through agentic frameworks, present unprecedented opportunities for accelerating scientific innovation. In this paper, we introduce AI-Researcher, a fully autonomous research system that transforms how AI-driven scientific discovery is conducted and evaluated. Our framework seamlessly orchestrates the complete research pipeline--from literature review and hypothesis generation to algorithm implementation and publication-ready manuscript preparation--with minimal human intervention. To rigorously assess autonomous research capabilities, we develop Scientist-Bench, a comprehensive benchmark comprising state-of-the-art papers across diverse AI research domains, featuring both guided innovation and open-ended exploration tasks. Through extensive experiments, we demonstrate that AI-Researcher achieves remarkable implementation success rates and produces research papers that approach human-level quality. This work establishes new foundations for autonomous scientific innovation that can complement human researchers by systematically exploring solution spaces beyond cognitive limitations.

Linearly transforming stimulus representations of deep neural networks yields high-performing models of behavioral and neural responses to complex stimuli. But does the test accuracy of such predictions identify genuine representational alignment? We addressed this question through a large-scale model-recovery study. Twenty diverse vision models were linearly aligned to 4.5 million behavioral judg- ments from the THINGS odd-one-out dataset and calibrated to reproduce human response variability. For each model in turn, we sampled synthetic responses from its probabilistic predictions, fitted all candidate models to the synthetic data, and tested whether the data-generating model would re-emerge as the best predictor of the simulated data. Model recovery accuracy improved with training-set size but plateaued below 80%, even at millions of simulated trials. Regression analyses linked misidentification primarily to shifts in representational geometry induced by the linear transformation, as well as to the effective dimensionality of the transformed features. These findings demonstrate that, even with massive behavioral data, overly flexible alignment metrics may fail to guide us toward artificial representations that are genuinely more human-aligned. Model comparison experiments must be designed to balance the trade-off between predictive accuracy and identifiability—ensuring that the best-fitting model is also the right one.

Latent stochastic differential equation (SDE) models are important tools for the unsupervised discovery of dynamical systems from data, with applications ranging from engineering to neuroscience. In these complex domains, exact posterior inference of the latent state path is typically intractable, motivating the use of approximate methods such as variational inference (VI). However, existing VI methods for inference in latent SDEs often suffer from slow convergence and numerical instability. Here, we propose SDE Inference via Natural Gradients (SING), a method that leverages natural gradient VI to efficiently exploit the underlying geometry of the model and variational posterior. SING enables fast and reliable inference in latent SDE models by approximating intractable integrals and parallelizing computations in time. We provide theoretical guarantees that SING will approximately optimize the intractable, continuous-time objective of interest. Moreover, we demonstrate that better state inference enables more accurate estimation of nonlinear drift functions using, for example, Gaussian process SDE models. SING outperforms prior methods in state inference and drift estimation on a variety of datasets, including a challenging application to modeling neural dynamics in freely behaving animals. Altogether, our results illustrate the potential of SING as a tool for accurate inference in complex dynamical systems, especially those characterized by limited prior knowledge and non-conjugate structure.

Image classifiers play a critical role in detecting diseases in medical imaging and identifying anomalies in manufacturing processes. However, their predefined behaviors after extensive training make post hoc model editing difficult, especially when it comes to forgetting specific classes or adapting to distribution shifts. Existing classifier editing methods either focus narrowly on correcting errors or incur extensive retraining costs, creating a bottleneck for flexible editing. Moreover, such editing has seen limited investigation in image classification. To overcome these challenges, we introduce class vectors, which capture class-specific representation adjustments during fine-tuning. Whereas task vectors encode task-level changes in weight space, class vectors disentangle each class’s adaptation in the latent space. We show that class vectors capture each class’s semantic shift and that classifier editing can be achieved either by steering latent features along these vectors or by mapping them into weight space to update the decision boundaries. We also demonstrate that the inherent linearity and orthogonality of class vectors support efficient, flexible, and high-level concept editing via simple class arithmetic. Finally, we validate their utility in applications such as unlearning, environmental adaptation, adversarial defense, and adversarial trigger optimization.

Large Language Models (LLMs) have emerged with many intellectual capacities. While numerous benchmarks assess their intelligence, limited attention has been given to their ability to explore—an essential capacity for discovering new information and adapting to novel environments in both natural and artificial systems. The extent to which LLMs can effectively explore, particularly in open-ended tasks, remains unclear. This study investigates whether LLMs can surpass humans in exploration during an open-ended task, using Little Alchemy 2 as a paradigm, where agents combine elements to discover new ones. Results show most LLMs underperform compared to humans, except for the o1 model, with those traditional LLMs relying primarily on uncertainty-driven strategies, unlike humans who balance uncertainty and empowerment. Results indicate that traditional reasoning-focused LLMs, such as GPT-4o, exhibit a significantly faster and less detailed reasoning process, limiting their exploratory performance. In contrast, the DeepSeek reasoning model demonstrates prolonged, iterative thought processes marked by repetitive analysis of combinations and past trials, reflecting a more thorough and human-like exploration strategy. Representational analysis of the models with Sparse Autoencoders (SAE) revealed that uncertainty and choices are represented at earlier transformer blocks, while empowerment values are processed later, causing LLMs to think too fast and make premature decisions, hindering effective exploration. These findings shed light on the limitations of LLM exploration and suggest directions for improving their adaptability.

In real world, the observed label distribution of a dataset often mismatches its true distribution due to noisy labels. In this situation, noisy labels learning (NLL) methods directly integrated with long-tail learning (LTL) methods tend to fail due to a dilemma: NLL methods normally rely on unbiased model predictions to recover true distribution by selecting and correcting noisy labels; while LTL methods like logit adjustment depends on true distributions to adjust biased predictions, leading to a deadlock of mutual dependency defined in this paper. To address this, we propose \texttt{Unlocker}, a bilevel optimization framework that integrates NLL methods and LTL methods to iteratively disentangle this deadlock. The inner optimization leverages NLL to train the model, incorporating LTL methods to fairly select and correct noisy labels. The outer optimization adaptively determines an adjustment strength, mitigating model bias from over- or under-adjustment. We also theoretically prove that this bilevel optimization problem is convergent by transferring the outer optimization target to an equivalent problem with a closed-form solution. Extensive experiments on synthetic and real-world datasets demonstrate the effectiveness of our method in alleviating model bias and handling long-tailed noisy label data. Code is available at \url{https://anonymous.4open.science/r/neurips-2025-anonymous-1015/}.

Real-time decoding of target variables from multiple simultaneously recorded neural time-series modalities, such as discrete spiking activity and continuous field potentials, is important across various neuroscience applications. However, a major challenge for doing so is that different neural modalities can have different timescales (i.e., sampling rates) and different probabilistic distributions, or can even be missing at some time-steps. Existing nonlinear models of multimodal neural activity do not address different timescales or missing samples across modalities. Further, some of these models do not allow for real-time decoding. Here, we develop a learning framework that can enable real-time recursive decoding while nonlinearly aggregating information across multiple modalities with different timescales and distributions and with missing samples. This framework consists of 1) a multiscale encoder that nonlinearly aggregates information after learning within-modality dynamics to handle different timescales and missing samples in real time, 2) a multiscale dynamical backbone that extracts multimodal temporal dynamics and enables real-time recursive decoding, and 3) modality-specific decoders to account for different probabilistic distributions across modalities. In both simulations and three distinct multiscale brain datasets, we show that our model can aggregate information across modalities with different timescales and distributions and missing samples to improve real-time target decoding. Further, our method outperforms various linear and nonlinear multimodal benchmarks in doing so.

Biological and artificial learners are inherently exposed to a stream of data and experience throughout their lifetimes and must constantly adapt to, learn from, or selectively ignore the ongoing input. Recent findings reveal that, even when the performance remains stable, the underlying neural representations can change gradually over time, a phenomenon known as representational drift. Studying the different sources of data and noise that may contribute to drift is essential for understanding lifelong learning in neural systems. However, a systematic study of drift across architectures and learning rules, and the connection to task, are missing. Here, in an online learning setup, we characterize drift as a function of data distribution, and specifically show that the learning noise induced by task-irrelevant stimuli, which the agent learns to ignore in a given context, can create long-term drift in the representation of task-relevant stimuli. Using theory and simulations, we demonstrate this phenomenon both in Hebbian-based learning---Oja's rule and Similarity Matching---and in stochastic gradient descent applied to autoencoders and a supervised two-layer network. We consistently observe that the drift rate increases with the variance and the dimension of the data in the task-irrelevant subspace. We further show that this yields different qualitative predictions for the geometry and dimension-dependency of drift than those arising from Gaussian synaptic noise. Overall, our study links the structure of stimuli, task, and learning rule to representational drift and could pave the way for using drift as a signal for uncovering underlying computation in the brain.

Agile Earth Observation Satellites (AEOSs) constellations offer unprecedented flexibility for monitoring the Earth’s surface, but their scheduling remains challenging under large-scale scenarios, dynamic environments, and stringent constraints. Existing methods often simplify these complexities, limiting their real-world performance. We address this gap with a unified framework integrating a standardized benchmark suite and a novel scheduling model. Our benchmark suite, AEOS-Bench, contains $3,907$ finely tuned satellite assets and $16,410$ scenarios. Each scenario features $1$ to $50$ satellites and $50$ to $300$ imaging tasks. These scenarios are generated via a high-fidelity simulation platform, ensuring realistic satellite behavior such as orbital dynamics and resource constraints. Ground truth scheduling annotations are provided for each scenario. To our knowledge, AEOS-Bench is the first large-scale benchmark suite tailored for realistic constellation scheduling. Building upon this benchmark, we introduce AEOS-Former, a Transformer-based scheduling model that incorporates a constraint-aware attention mechanism. A dedicated internal constraint module explicitly models the physical and operational limits of each satellite. Through simulation-based iterative learning, AEOS-Former adapts to diverse scenarios, offering a robust solution for AEOS constellation scheduling. Experimental results demonstrate that AEOS-Former outperforms baseline models in task completion and energy efficiency, with ablation studies highlighting the contribution of each component. Code and data are provided in https://github.com/buaa-colalab/AEOSBench.

Recent years have revealed an unprecedented demand for AI-based technology, leading to a common setting where immense data is distributed across multiple locations. This creates a communication bottleneck among the storage facilities, often aiming to jointly solve tasks of small solution size $k$ from input of astronomically large size $n$. Motivated by federated and distributed machine learning applications, we study two fundamental optimization problems, maximum weight matroid independent set (MW-IS) and maximum weight matching (MWM), in a zero communication computational model. In this model, the data is dispersed between $m$ servers. Without any communication, each server has to send a message to a central server, which is required to compute an optimal solution for the original (large) instance. The goal is to minimize the size of the maximum message sent. For this natural restrictive model, we obtain deterministic algorithms that use $k$-data per server for MW-IS and $O(k^2)$-data per server for MWM, where $k$ is the solution size. We complement these results with tight lower bounds -- ruling out any asymptotic improvement even if randomization is allowed. Our algorithms are simple and run in nearly linear time. Interestingly, we show how our zero communication algorithms yield deterministic parallel algorithms with running times $O\left(\sqrt{k} \cdot \log n\right)$ and $O\left(k^4 \cdot \log n\right)$ for MW-IS and MWM, respectively.

Spatial location and molecular interactions have long been linked to the connectivity patterns of neural circuits. Yet, at the macroscale of human brain networks, the interplay between spatial position, gene expression, and connectivity remains incompletely understood. Recent efforts to map the human transcriptome and connectome have yielded spatially resolved brain atlases, however modeling the relationship between high-dimensional transcriptomic data and connectivity while accounting for inherent spatial confounds presents a significant challenge. In this paper, we present the first deep learning approaches for predicting whole-brain functional connectivity from gene expression and regional spatial coordinates, including our proposed Spatiomolecular Transformer (SMT). SMT explicitly models biological context by tokenizing genes based on their transcription start site (TSS) order to capture multi-scale genomic organization, and incorporating regional 3D spatial location via a dedicated context [CLS] token within its multi-head self-attention mechanism. We rigorously benchmark context-aware neural networks, including SMT and a single-gene resolution Multilayer-Perceptron (MLP), to established rules-based and bilinear methods. Crucially, to ensure that learned relationships in any model are not mere artifacts of spatial proximity, we introduce novel spatiomolecular null maps, preserving both spatial and transcriptomic autocorrelation. Context-aware neural networks outperform linear methods, significantly exceed our stringent null shuffle models, and generalize across diverse connectomic datasets and parcellation resolutions. Together, these findings demonstrate a strong, predictable link between the spatial distributions of gene expression and functional brain network architecture, and establish a rigorously validated deep learning framework for decoding this relationship. Code to reproduce our results is available at: github.com/neuroinfolab/GeneEx2Conn.

This paper investigates the dynamical properties of tokens in pre-trained transformer models and explores their application to improving Transformers. To this end, we analyze the dynamical system governing the continuous-time limit of the pre-trained model and characterize the asymptotic behavior of its solutions. Specifically, we characterize when tokens move closer to or farther from one another over time, depending on the model parameters. We provide sufficient conditions, based on these parameters, to identify scenarios where tokens either converge to zero or diverge to infinity. Unlike prior works, our conditions are broader in scope and more applicable to real-world models. Furthermore, we investigate how different forms of positional encoding - specifically absolute and rotary - affect these dynamical regimes. Empirical evidence reveals that the convergence scenario adversely impacts model performance. Motivated by these insights, we propose simple refinements to Transformer architectures that mitigate convergence behavior in models with absolute or rotary positional encoding. These findings support theoretical foundations and design principles for improving Transformer models.