NeurIPS 2025 论文列表

Large Language Models have excelled in various domains but face efficiency challenges due to the growing Key-Value (KV) cache required for long-sequence inference. Recent efforts aim to reduce KV cache size by evicting vast non-critical cache elements during runtime while preserving generation quality. However, these methods typically allocate compression budgets uniformly across all attention heads, ignoring the unique attention patterns of each head. In this paper, we establish a theoretical loss upper bound between pre- and post-eviction attention output, explaining the optimization target of prior cache eviction methods, while guiding the optimization of adaptive budget allocation. Base on this, we propose {\it Ada-KV}, the first head-wise adaptive budget allocation strategy. It offers plug-and-play benefits, enabling seamless integration with prior cache eviction methods. Extensive evaluations on 13 datasets from Ruler and 16 datasets from LongBench, all conducted under both question-aware and question-agnostic scenarios, demonstrate substantial quality improvements over existing methods. Our code is available at https://github.com/FFY0/AdaKV.

Diffusion models have shown remarkable potential in planning and control tasks due to their ability to represent multimodal distributions over actions and trajectories. However, ensuring safety under constraints remains a critical challenge for diffusion models. This paper proposes Constrained Diffusers, an extended framework for planning and control that incorporates distribution-level constraints into pre-trained diffusion models without retraining or architectural modifications. Inspired by constrained optimization, we apply a constrained Langevin samplingfor the reverse diffusion process that jointly optimizes the trajectory and realizes constraint satisfaction through three iterative algorithms: projected method, primal-dual method and augmented Lagrangian methods. In addition, we incorporate discrete control barrier functions as constraints for constrained diffusers to guarantee safety in online implementation, following a receding-horizon control that we generate a short-horizon plan and execute only the first action before replanning. Experiments in Maze2D, locomotion, and PyBullet ball running tasks demonstrate that our proposed methods achieve constraint satisfaction with less computation time, and are competitive with existing methods in environments with static and time-varying constraints.

Graph Neural Networks (GNNs) achieve strong performance in node classification tasks but exhibit substantial performance degradation under label noise. Despite recent advances in noise-robust learning, a principled approach that exploits the node-neighbor interdependencies inherent in graph data for label noise detection remains underexplored. To address this gap, we propose GD$^2$, a noise-aware \underline{G}raph learning framework that detects label noise by leveraging \underline{D}ual-view prediction \underline{D}iscrepancies. The framework contrasts the \textit{ego-view}, constructed from node-specific features, with the \textit{structure-view}, derived through the aggregation of neighboring representations. The resulting discrepancy captures disruptions in semantic coherence between individual node representations and the structural context, enabling effective identification of mislabeled nodes. Building upon this insight, we further introduce a view-specific training strategy that enhances noise detection by amplifying prediction divergence through differentiated view-specific supervision. Extensive experiments on multiple datasets and noise settings demonstrate that \name~achieves superior performance over state-of-the-art baselines.

Spiking Neural Networks (SNNs) demonstrate significant potential for energy-efficient neuromorphic computing through an event-driven paradigm. While training methods and computational models have greatly advanced, SNNs struggle to achieve competitive performance in visual long-sequence modeling tasks. In artificial neural networks, the effective receptive field (ERF) serves as a valuable tool for analyzing feature extraction capabilities in visual long-sequence modeling. Inspired by this, we introduce the Spatio-Temporal Effective Receptive Field (ST-ERF) to analyze the ERF distributions across various Transformer-based SNNs. Based on the proposed ST-ERF, we reveal that these models suffer from establishing a robust global ST-ERF, thereby limiting their visual feature modeling capabilities. To overcome this issue, we propose two novel channel-mixer architectures: \underline{m}ulti-\underline{l}ayer-\underline{p}erceptron-based m\underline{ixer} (MLPixer) and \underline{s}plash-and-\underline{r}econstruct \underline{b}lock (SRB). These architectures enhance global spatial ERF through all timesteps in early network stages of Transformer-based SNNs, improving performance on challenging visual long-sequence modeling tasks. Extensive experiments conducted on the Meta-SDT variants and across object detection and semantic segmentation tasks further validate the effectiveness of our proposed method. Beyond these specific applications, we believe the proposed ST-ERF framework can provide valuable insights for designing and optimizing SNN architectures across a broader range of tasks. The code is available at \href{https://github.com/EricZhang1412/Spatial-temporal-ERF}{\faGithub~EricZhang1412/Spatial-temporal-ERF}.

Compiler auto-tuning optimizes pass sequences to improve performance metrics such as Intermediate Representation (IR) instruction count. Although recent advances leveraging Large Language Models (LLMs) have shown promise in automating compiler tuning, two significant challenges still remain: the absence of high-quality reasoning datasets for agents training, and limited effective interactions with the compilation environment. In this work, we introduce Compiler-R1, the first reinforcement learning (RL)-driven framework specifically augmenting LLM capabilities for compiler auto-tuning. Compiler-R1 features a curated, high-quality reasoning dataset and a novel two-stage end-to-end RL training pipeline, enabling efficient environment exploration and learning through an outcome-based reward. Extensive experiments across seven datasets demonstrate Compiler-R1 achieving an average 8.46\% IR instruction count reduction compared to opt -Oz, showcasing the strong potential of RL-trained LLMs for compiler optimization. Our code and datasets are publicly available at https://github.com/Panhaolin2001/Compiler-R1.

The rapid advancement of Large Language Models (LLMs) has catalyzed the development of multi-agent systems, where multiple LLM-based agents collaborate to solve complex tasks. However, existing systems predominantly rely on centralized coordination, which introduces scalability bottlenecks, limits adaptability, and creates single points of failure. Additionally, concerns over privacy and proprietary knowledge sharing hinder cross-organizational collaboration, leading to siloed expertise. To address these challenges, we propose AgentNet, a decentralized, Retrieval-Augmented Generation (RAG)-based framework that enables LLM-based agents to autonomously evolve their capabilities and collaborate efficiently in a Directed Acyclic Graph (DAG)-structured network. Unlike traditional multi-agent systems that depend on static role assignments or centralized control, AgentNet allows agents to specialize dynamically, adjust their connectivity, and route tasks without relying on predefined workflows. AgentNet’s core design is built upon several key innovations: (1) Fully Decentralized Paradigm: Removing the central orchestrator, allowing agents to coordinate and specialize autonomously, fostering fault tolerance and emergent collective intelligence. (2) Dynamically Evolving Graph Topology: Real-time adaptation of agent connections based on task demands, ensuring scalability and resilience. (3) Adaptive Learning for Expertise Refinement: A retrieval-based memory system that enables agents to continuously update and refine their specialized skills. By eliminating centralized control, AgentNet enhances fault tolerance, promotes scalable specialization, and enables privacy-preserving collaboration across organizations. Through decentralized coordination and minimal data exchange, agents can leverage diverse knowledge sources while safeguarding sensitive information. Experimental results demonstrate that AgentNet outperforms traditional centralized multi-agent systems, significantly improving efficiency, adaptability, and scalability in dynamic environments, making it a promising foundation for next-generation autonomous, privacy-respecting multi-agent ecosystems.

Watermarking LLM-generated text is critical for content attribution and misinformation prevention, yet existing methods compromise text quality and require white-box model access with logit manipulation or training, which exclude API-based models and multilingual scenarios. We propose SAEMark, an **inference-time framework** for *multi-bit* watermarking that embeds personalized information through *feature-based rejection sampling*, fundamentally different from logit-based or rewriting-based approaches: we **do not modify model outputs directly** and require only **black-box access**, while naturally supporting multi-bit message embedding and generalizing across diverse languages and domains. We instantiate the framework using *Sparse Autoencoders* as deterministic feature extractors and provide theoretical worst-case analysis relating watermark accuracy to computational budget. Experiments across 4 datasets demonstrate strong watermarking performance on English, Chinese, and code while preserving text quality. SAEMark establishes a new paradigm for **scalable, quality-preserving watermarks** that work seamlessly with closed-source LLMs across languages and domains.

Detecting structural change in dynamic network data has wide-ranging applications. Existing approaches typically divide the data into time bins, extract network features within each bin, and then compare these features over time. This introduces an inherent tradeoff between temporal resolution and the statistical stability of the extracted features. Despite this tradeoff, reminiscent of time–frequency tradeoffs in signal processing, most methods rely on a \emph{fixed temporal resolution}. Choosing an appropriate resolution parameter is typically difficult, and can be especially problematic in domains like cybersecurity, where anomalous behavior may emerge at multiple time scales. We address this challenge by proposing ANIE ($\textbf{A}$daptive $\textbf{N}$etwork $\textbf{I}$ntensity $\textbf{E}$stimation), a multi-resolution framework designed to automatically identify the time scales at which network structure evolves, enabling the joint detection of both rapid and gradual changes. Modeling interactions as Poisson processes, our method proceeds in two steps: (1) estimating a low-dimensional subspace of node behavior, and (2) deriving a set of novel *empirical affinity coefficients* that measure change in interaction intensity between latent factors and support statistical testing for structural change across time scales. We provide theoretical guarantees for subspace estimation and the asymptotic behavior of the affinity coefficients, enabling model-based change detection. Experiments on synthetic networks show that ANIE adapts to the appropriate time resolution, and is able to capture sharp structural changes while remaining robust to noise. Furthermore, applications to real-world data showcase the practical benefits of ANIE’s multiresolution approach to detecting structural change over fixed resolution methods. An open-source implementation of the method is available at [https://github.com/aida-ugent/anie].

Deep learning models are vulnerable to privacy attacks due to their tendency to memorize individual training examples. Theoretically-sound defenses such as differential privacy can defend against this threat, but model performance often suffers. Empirical defenses may thwart existing attacks while maintaining model performance but do not offer any robust theoretical guarantees. In this paper, we explore a new strategy based on the concept of plausible deniability. We introduce a training algorithm called **P**lausibly **D**eniable **S**tochastic **G**radient **D**escent (PD-SGD). The core of this approach is a rejection sampling technique, which probabilistically prevents updating model parameters whenever a mini-batch cannot be plausibly denied. We provide theoretical results showing that PD-SGD effectively mitigates privacy leakage from individual data points. Experiments demonstrate the scalability of PD-SGD and the favorable privacy-utility trade-off it offers compared to existing defense methods.

Effective conversational agents must personalize their interactions to adapt to user preferences, personalities, and attributes across diverse domains like education and healthcare. Current methods like Reinforcement Learning from Human Feedback (RLHF), often prioritize helpfulness and safety but fall short in fostering truly empathetic, adaptive, and personalized dialogues. Existing personalization approaches typically rely on extensive user history, limiting their effectiveness for new or context-limited users. To address these limitations, we propose leveraging a user model to incorporate a curiosity-based intrinsic reward into multi-turn RLHF. This novel reward mechanism encourages the agent to actively infer user traits by optimizing conversations to improve its user model's accuracy. Consequently, the agent delivers more personalized interactions by learning more about the user. We demonstrate our method's effectiveness in two distinct domains: significantly improving personalization performance in a conversational recommendation task, and personalizing conversations for different learning styles in an educational setting with improved generalization capabilities compared to traditional multi-turn RLHF, all while maintaining conversation quality. Our method offers a promising solution for creating more personalized, adaptive, and engaging conversational agents.

Retrieval-augmented generation (RAG) systems enhance large language models (LLMs) with external knowledge but are vulnerable to corpus poisoning and contamination attacks, which can compromise output integrity. Existing defenses often apply aggressive filtering, leading to unnecessary loss of valuable information and reduced reliability in generation. To address this problem, we propose a two-stage semantic filtering and conflict-free framework for trustworthy RAG. In the first stage, we perform a joint filter with semantic and cluster-based filtering which is guided by the Entity-intent-relation extractor (EIRE). EIRE extracts entities, latent objectives, and entity relations from both the user query and filtered documents, scores their semantic relevance, and selectively adds valuable documents into the clean retrieval database. In the second stage, we proposed an EIRE-guided conflict-aware filtering module, which analyzes semantic consistency between the query, candidate answers, and retrieved knowledge before final answer generation, filtering out internal and external contradictions that could mislead the model. Through this two-stage process, SeCon-RAG effectively preserves useful knowledge while mitigating conflict contamination, achieving significant improvements in both generation robustness and output trustworthiness. Extensive experiments across various LLMs and datasets demonstrate that the proposed SeCon-RAG markedly outperforms state-of-the-art defense methods.

We consider the problem of computing persistent homology (PH) for large-scale Euclidean point cloud data, aimed at downstream machine learning tasks, where the exponential growth of the most widely-used Vietoris-Rips complex imposes serious computational limitations. Although more scalable alternatives such as the Alpha complex or sparse Rips approximations exist, they often still result in a prohibitively large number of simplices. This poses challenges in the complex construction and in the subsequent PH computation, prohibiting their use on large-scale point clouds. To mitigate these issues, we introduce the Flood complex, inspired by the advantages of the Alpha and Witness complex constructions. Informally, at a given filtration value $r\geq 0$, the Flood complex contains all simplices from a Delaunay triangulation of a small subset of a point cloud $X$ that are fully covered by the union of balls of radius $r$ emanating from $X$, a process we call flooding. Our construction allows for efficient PH computation, possesses several desirable theoretical properties, and is amenable to GPU parallelization. Scaling experiments on 3D point cloud data show that we can compute PH of up to dimension 2 on several millions of points. Importantly, when evaluating object classification performance on real-world and synthetic data, we provide evidence that this scaling capability is needed, especially if objects are geometrically or topologically complex, yielding performance superior to other PH-based methods and neural networks for point cloud data. Source code is available on GitHub: https://github.com/plus-rkwitt/flooder

Reward Models (RMs) are crucial to aligning large language models (LLMs), but the degree to which an RM specialized to one task (e.g. writing) generalizes to new tasks (e.g. math) is often not known a priori, often making using only one fixed RM to train LLMs suboptimal. However, optimizing LLMs with multiple RMs simultaneously can incur a prohibitively high computational cost and lead to conflicting signals from different RMs that may degrade performance. To address these challenges, we introduce LASeR (Learning to Adaptively Select Rewards), which frames reward model selection as a multi-armed bandit problem, iteratively and efficiently training LLMs using multiple RMs by selecting the most well-suited RM for each instance. On commonsense and math reasoning tasks, we show that LASeR boosts iterative LLM training, improving the absolute average accuracy of Llama-3-8B over three datasets by $2.67$% over an ensemble of RM scores while also showing superior efficiency (e.g., a $2\times$ speedup). Moreover, on WildChat (open-ended instruction-following tasks), LASeR leads to a $72.69$% AlpacaEval win rate over the RM score ensemble baseline. Extending to long-context generation, LASeR improves by $2.96$ F1 points (avg.) on single-document QA tasks and $2.97$ F1 points on few-shot learning over the RM score ensemble baseline with best-of-$n$ sampling. We include our code in the supplementary.

In recent years, large language models (LLMs) have made significant advancements in arithmetic reasoning. However, the internal mechanism of how LLMs solve arithmetic problems remains unclear. In this paper, we propose explaining arithmetic reasoning in LLMs using game-theoretic interactions. Specifically, we disentangle the output score of the LLM into numerous interactions between the input words. We quantify different types of interactions encoded by LLMs during forward propagation to explore the internal mechanism of LLMs for solving arithmetic problems. We find that (1) the internal mechanism of LLMs for solving simple one-operator arithmetic problems is their capability to encode operand-operator interactions and high-order interactions from input samples. Additionally, we find that LLMs with weak one-operator arithmetic capabilities focus more on background interactions. (2) The internal mechanism of LLMs for solving relatively complex two-operator arithmetic problems is their capability to encode operator interactions and operand interactions from input samples. (3) We explain the task-specific nature of the LoRA method from the perspective of interactions.

Recent advances in Large Language Models (LLMs) have propelled intelligent agents from reactive responses to proactive support. While promising, existing proactive agents either rely exclusively on observations from enclosed environments (e.g., desktop UIs) with direct LLM inference or employ rule-based proactive notifications, leading to suboptimal user intent understanding and limited functionality for proactive service. In this paper, we introduce ContextAgent, the first context-aware proactive agent that incorporates extensive sensory contexts surrounding humans to enhance the proactivity of LLM agents. ContextAgent first extracts multi-dimensional contexts from massive sensory perceptions on wearables (e.g., video and audio) to understand user intentions. ContextAgent then leverages the sensory contexts and personas from historical data to predict the necessity for proactive services. When proactive assistance is needed, ContextAgent further automatically calls the necessary tools to assist users unobtrusively. To evaluate this new task, we curate ContextAgentBench, the first benchmark for evaluating context-aware proactive LLM agents, covering 1,000 samples across nine daily scenarios and twenty tools. Experiments on ContextAgentBench show that ContextAgent outperforms baselines by achieving up to 8.5% and 6.0% higher accuracy in proactive predictions and tool calling, respectively. We hope our research can inspire the development of more advanced, human-centric, proactive AI assistants. The code and dataset are publicly available at https://github.com/openaiotlab/ContextAgent.

The optimal transport (OT) map is a geometry-driven transformation between high-dimensional probability distributions which underpins a wide range of tasks in statistics, applied probability, and machine learning. However, existing statistical theory for OT map estimation is quite restricted, hinging on Brenier's theorem (quadratic cost, absolutely continuous source) to guarantee existence and uniqueness of a deterministic OT map, on which various additional regularity assumptions are imposed to obtain quantitative error bounds. In many real‐world problems these conditions fail or cannot be certified, in which case optimal transportation is possible only via stochastic maps that can split mass. To broaden the scope of map estimation theory to such settings, this work introduces a novel metric for evaluating the transportation quality of stochastic maps. Under this metric, we develop computationally efficient map estimators with near-optimal finite-sample risk bounds, subject to easy-to-verify minimal assumptions. Our analysis further accommodates common forms of adversarial sample contamination, yielding estimators with robust estimation guarantees. Empirical experiments are provided which validate our theory and demonstrate the utility of the proposed framework in settings where existing theory fails. These contributions constitute the first general-purpose theory for map estimation, compatible with a wide spectrum of real-world applications where optimal transport may be intrinsically stochastic.

Understanding how the human brain progresses from processing simple linguistic inputs to performing high-level reasoning is a fundamental challenge in neuroscience. While modern large language models (LLMs) are increasingly used to model neural responses to language, their internal representations are highly "entangled," mixing information about lexicon, syntax, meaning, and reasoning. This entanglement biases conventional brain encoding analyses toward linguistically shallow features (e.g., lexicon and syntax), making it difficult to isolate the neural substrates of cognitively deeper processes. Here, we introduce a residual disentanglement method that computationally isolates these components. By first probing an LM to identify feature-specific layers, our method iteratively regresses out lower-level representations to produce four nearly orthogonal embeddings for lexicon, syntax, meaning, and, critically, reasoning. We used these disentangled embeddings to model intracranial (ECoG) brain recordings from neurosurgical patients listening to natural speech. We show that: 1) This isolated reasoning embedding exhibits unique predictive power, accounting for variance in neural activity not explained by other linguistic features and even extending to the recruitment of visual regions beyond classical language areas. 2) The neural signature for reasoning is temporally distinct, peaking later (~350-400ms) than signals related to lexicon, syntax, and meaning, consistent with its position atop a processing hierarchy. 3) Standard, non-disentangled LLM embeddings can be misleading, as their predictive success is primarily attributable to linguistically shallow features, masking the more subtle contributions of deeper cognitive processing. Our work provides compelling neural evidence for an abstract reasoning computation during language comprehension and offers a robust framework for mapping distinct cognitive functions from artificial models to the human brain.

We present **Brain Harmony (BrainHarmonix)**, the first multimodal brain foundation model that unifies structural morphology and functional dynamics into compact 1D token representations. The model was pretrained on two of the largest neuroimaging datasets to date, encompassing 64,594 T1-weighted structural MRI 3D volumes (～ 14 million images) and 70,933 functional MRI (fMRI) time series. BrainHarmonix is grounded in two foundational neuroscience principles: *structure complements function* - structural and functional modalities offer distinct yet synergistic insights into brain organization; *function follows structure* - brain functional dynamics are shaped by cortical morphology. The modular pretraining process involves single-modality training with geometric pre-alignment followed by modality fusion through shared brain hub tokens. Notably, our dynamics encoder uniquely handles fMRI time series with heterogeneous repetition times (TRs), addressing a major limitation in existing models. BrainHarmonix is also the first to deeply compress high-dimensional neuroimaging signals into unified, continuous 1D tokens, forming a compact latent space of the human brain. BrainHarmonix achieves strong generalization across diverse downstream tasks, including neurodevelopmental and neurodegenerative disorder classification and cognition prediction - consistently outperforming previous approaches. Our models - pretrained on 8 H100 GPUs - aim to catalyze a new era of AI-driven neuroscience powered by large-scale multimodal neuroimaging.

Over the past decades, pansharpening has contributed greatly to numerous remote sensing applications, with methods evolving from theoretically grounded models to deep learning approaches and their hybrids. Though promising, existing methods rarely address pansharpening through the lens of underlying physical imaging processes. In this work, we revisit the spectral imaging mechanism and propose a novel physics‐informed neural operator framework for pansharpening, termed PINO, which faithfully models the end‐to‐end electro‐optical sensor process. Specifically, PINO operates as: (1) First, a spatial-spectral encoder pair is introduced to aggregate multi-granularity high-resolution panchromatic (PAN) and low-resolution multispectral (LRMS) features. (2) Subsequently, an iterative neural integral process utilizes these fused spatial-spectral characteristics to learn a continuous radiance field $L_i(x, y, \lambda)$ over spatial coordinates and wavelength, effectively emulating band-wise spectral integration. (3) Finally, the learned radiance field is modulated by the sensor’s spectral responsivity $R_b(\lambda)$ to produce physically consistent spatial–spectral fusion products. This physics-grounded fusion paradigm offers a principled solution for reconstructing high-resolution multispectral and hyperspectral images in accordance with sensor imaging physics, effectively harnessing the unique advantages of spectral data to better uncover real-world characteristics. Experiments on multiple benchmark datasets show that our method surpasses state-of-the-art fusion algorithms, achieving reduced spectral aberrations and finer spatial textures. Furthermore, extension to hyperspectral (HS) data demonstrates its generalizability and universality. The code will be available upon potential acceptance.