NeurIPS 2025 论文列表

Diffusion models have demonstrated remarkable success in high-fidelity image synthesis and prompt-guided generative modeling. However, ensuring adequate diversity in generated samples of prompt-guided diffusion models remains a challenge, particularly when the prompts span a broad semantic spectrum and the diversity of generated data needs to be evaluated in a prompt-aware fashion across semantically similar prompts. Recent methods have introduced guidance via diversity measures to encourage more varied generations. In this work, we extend the diversity measure-based approaches by proposing the *S*calable *P*rompt-*A*ware *R*eny *K*ernel *E*ntropy Diversity Guidance (*SPARKE*) method for prompt-aware diversity guidance. SPARKE utilizes conditional entropy for diversity guidance, which dynamically conditions diversity measurement on similar prompts and enables prompt-aware diversity control. While the entropy-based guidance approach enhances prompt-aware diversity, its reliance on the matrix-based entropy scores poses computational challenges in large-scale generation settings. To address this, we focus on the special case of \textit{Conditional latent RKE Score Guidance}, reducing entropy computation and gradient-based optimization complexity from the $\mathcal{O}(n^3)$ of general entropy measures to $\mathcal{O}(n)$. The reduced computational complexity allows for diversity-guided sampling over potentially thousands of generation rounds on different prompts. We numerically test the SPARKE method on several text-to-image diffusion models, demonstrating that the proposed method improves the prompt-aware diversity of the generated data without incurring significant computational costs. We release our code on the project page: [https://mjalali.github.io/SPARKE/](https://mjalali.github.io/SPARKE).

We study the value of stochastic predictions in online optimal control with random disturbances. Prior work provides performance guarantees based on prediction error but ignores the stochastic dependence between predictions and disturbances. We introduce a general framework modeling their joint distribution and define "prediction power" as the control cost improvement from the optimal use of predictions compared to ignoring the predictions. In the time-varying Linear Quadratic Regulator (LQR) setting, we derive a closed-form expression for prediction power and discuss its mismatch with prediction accuracy and connection with online policy optimization. To extend beyond LQR, we study general dynamics and costs. We establish a lower bound on prediction power under two sufficient conditions that generalize the properties of the LQR setting, characterizing the fundamental benefit of incorporating stochastic predictions. We apply this lower bound to non-quadratic costs and show that even weakly dependent predictions yield significant performance gains.

Biological sensorimotor systems process information through spatially organized, functionally specialized modules. A canonical example is the rodent barrel cortex, in which each vibrissa (whisker) projects to a dedicated cortical column, forming a precise somatotopic map. This anatomical organization stands in stark contrast to the architectures of most artificial neural networks, which are typically monolithic or rely on globally routed mixture-of-experts (MoE) mechanisms. In this work, we introduce a brain-inspired modular architecture that treats the barrel cortex as a biologically constrained instantiation of an expert system. Each module (or “expert”) corresponds to a cortical column composed of multiple neuron subtypes spanning vertical cortical layers. Sensory signals are routed exclusively to their corresponding columns, with inter-column communication restricted to local neighbors via a sparse gating mechanism. Despite these anatomical constraints, our model achieves competitive, state-of-the-art performance on challenging 3D tactile object classification benchmarks. Columnar parameter sharing provides inherent regularization, enabling 97\% parameter reduction with improved training stability. Notably, constrained localist routing suppresses inter-module activity correlations, mirroring the barrel cortex's lateral inhibition for sensory differentiation, while suggesting MoE's potential to reduce expert redundancy through collaborative constraints. These results demonstrate how cortical principles of localist-expert routing and topographic organization can be translated into machine learning architectures, providing a step toward next-generation expert systems that bridge neuroscience and artificial intelligence. Code is available at https://github.com/fun0515/MultiBarrelModel.

Recent Graphical User Interface (GUI) agents replicate the R1-Zero paradigm, coupling online Reinforcement Learning (RL) with explicit chain-of-thought reasoning prior to object grounding and thereby achieving substantial performance gains. In this paper, we first conduct extensive analysis experiments of three key components of that training pipeline: input design, output evaluation, and policy update—each revealing distinct challenges arising from blindly applying general-purpose RL without adapting to GUI grounding tasks. Input design: Current templates encourage the model to generate chain-of-thought reasoning, but longer chains unexpectedly lead to worse grounding performance. Output evaluation: Reward functions based on hit signals or box area allow models to exploit box size, leading to reward hacking and poor localization quality. Policy update: Online RL tends to overfit easy examples due to biases in length and sample difficulty, leading to under-optimization on harder cases. To address these issues, we propose three targeted solutions. First, we adopt a $\textbf{Fast Thinking Template}$ that encourages direct answer generation, reducing excessive reasoning during training. Second, we incorporate a box size constraint into the reward function to mitigate reward hacking. Third, we revise the RL objective by adjusting length normalization and adding a difficulty-aware scaling factor, enabling better optimization on hard samples. Our $\textbf{GUI-G1-3B}$, trained on 17K public samples with Qwen2.5-VL-3B-Instruct, achieves $\textbf{90.3\%}$ accuracy on ScreenSpot and $\textbf{37.1\%}$ on ScreenSpot-Pro. This surpasses all prior models of similar size and even outperforms the larger UI-TARS-7B, establishing a new state-of-the-art in GUI agent grounding.

Circuit discovery has gradually become one of the prominent methods for mechanistic interpretability, and research on circuit completeness has also garnered increasing attention. Methods of circuit discovery that do not guarantee completeness not only result in circuits that are not fixed across different runs but also cause key mechanisms to be omitted. The nature of incompleteness arises from the presence of OR gates within the circuit, which are often only partially detected in standard circuit discovery methods. To this end, we systematically introduce three types of logic gates: AND, OR, and ADDER gates, and decompose the circuit into combinations of these logical gates. Through the concept of these gates, we derive the minimum requirements necessary to achieve faithfulness and completeness. Furthermore, we propose a framework that combines noising-based and denoising-based interventions, which can be easily integrated into existing circuit discovery methods without significantly increasing computational complexity. This framework is capable of fully identifying the logic gates and distinguishing them within the circuit. In addition to the extensive experimental validation of the framework's ability to restore the faithfulness, completeness, and sparsity of circuits, using this framework, we uncover fundamental properties of the three logic gates, such as their proportions and contributions to the output, and explore how they behave among the functionalities of language models.

Personalized alignment is essential for enabling large language models (LLMs) to engage effectively in user-centric dialogue. While recent prompt-based and offline optimization methods offer preliminary solutions, they fall short in cold-start scenarios and long-term personalization due to their inherently static and shallow designs. In this work, we introduce the Reinforcement Learning for Personalized Alignment (RLPA) framework, in which an LLM interacts with a simulated user model to iteratively infer and refine user profiles through dialogue. The training process is guided by a dual-level reward structure: the Profile Reward encourages accurate construction of user representations, while the Response Reward incentivizes generation of responses consistent with the inferred profile. We instantiate RLPA by fine-tuning Qwen-2.5-3B-Instruct, resulting in Qwen-RLPA, which achieves state-of-the-art performance in personalized dialogue. Empirical evaluations demonstrate that Qwen-RLPA consistently outperforms prompting and offline fine-tuning baselines, and even surpasses advanced commercial models such as Claude-3.5 and GPT-4o. Further analysis highlights Qwen-RLPA's robustness in reconciling conflicting user preferences, sustaining long-term personalization and delivering more efficient inference compared to recent reasoning-focused LLMs. These results emphasize the potential of dynamic profile inference as a more effective paradigm for building personalized dialogue systems.

Conformal prediction provides a powerful framework for constructing prediction intervals with finite-sample guarantees, yet its robustness under distribution shifts remains a significant challenge. This paper addresses this limitation by modeling distribution shifts using Lévy-Prokhorov (LP) ambiguity sets, which capture both local and global perturbations. We provide a self-contained overview of LP ambiguity sets and their connections to popular metrics such as Wasserstein and Total Variation. We show that the link between conformal prediction and LP ambiguity sets is a natural one: by propagating the LP ambiguity set through the scoring function, we reduce complex high-dimensional distribution shifts to manageable one-dimensional distribution shifts, enabling exact quantification of worst-case quantiles and coverage. Building on this analysis, we construct robust conformal prediction intervals that remain valid under distribution shifts, explicitly linking LP parameters to interval width and confidence levels. Experimental results on real-world datasets demonstrate the effectiveness of the proposed approach.

Large Reasoning Models (LRMs) have significantly enhanced their capabilities in complex problem-solving by introducing a thinking draft that enables multi-path Chain-of-Thought explorations before producing final answers. Ensuring the faithfulness of these intermediate reasoning processes is crucial for reliable monitoring, interpretation, and effective control. In this paper, we propose a systematic counterfactual intervention framework to rigorously evaluate *thinking draft faithfulness*. Our approach focuses on two complementary dimensions: **(1) Intra-Draft Faithfulness**, which assesses whether individual reasoning steps causally influence subsequent steps and the final draft conclusion through counterfactual step insertions; and **(2) Draft-to-Answer Faithfulness**, which evaluates whether final answers are logically consistent with and dependent on the thinking draft, by perturbing the draft’s concluding logic. We conduct extensive experiments across six state-of-the-art LRMs. Our findings show that current LRMs demonstrate selective faithfulness to intermediate reasoning steps and frequently fail to faithfully align with the draft conclusions. These results underscore the need for more faithful and interpretable reasoning in advanced LRMs.

Doctor-patient consultations require multi-turn, context-aware communication tailored to diverse patient personas. Training or evaluating doctor LLMs in such settings requires realistic patient interaction systems. However, existing simulators often fail to reflect the full range of personas seen in clinical practice. To address this, we introduce PatientSim, a patient simulator that generates realistic and diverse patient personas for clinical scenarios, grounded in medical expertise. PatientSim operates using: 1) clinical profiles, including symptoms and medical history, derived from real-world data in the MIMIC-ED and MIMIC-IV datasets, and 2) personas defined by four axes: personality, language proficiency, medical history recall level, and cognitive confusion level, resulting in 37 unique combinations. We evaluate eight LLMs for factual accuracy and persona consistency. The top-performing open-source model, Llama 3.3 70B, is validated by four clinicians to confirm the robustness of our framework. As an open-source, customizable platform, PatientSim provides a reproducible and scalable solution that can be customized for specific training needs. Offering a privacy-compliant environment, it serves as a robust testbed for evaluating medical dialogue systems across diverse patient presentations and shows promise as an educational tool for healthcare. The code is available at https://github.com/dek924/PatientSim.

The alignment of vision-language representations endows current Vision-Language Models (VLMs) with strong multi-modal reasoning capabilities. However, the interpretability of the alignment component remains uninvestigated due to the difficulty in mapping the semantics of multi-modal representations into a unified concept set. To address this problem, we propose VL-SAE, a sparse autoencoder that encodes vision-language representations into its hidden activations. Each neuron in the hidden layer correlates to a concept represented by semantically similar images and texts, thereby interpreting these representations with a unified concept set. To establish the neuron-concept correlation, we encourage semantically similar representations to exhibit consistent neuron activations during self-supervised training. First, to measure the semantic similarity of multi-modal representations, we perform their alignment in an explicit form based on cosine similarity. Second, we construct the VL-SAE with a distance-based encoder and two modality-specific decoders to ensure the activation consistency of semantically similar representations. Experiments across multiple VLMs (e.g., CLIP, LLaVA) demonstrate the superior capability of VL-SAE in interpreting and enhancing the vision-language alignment. For interpretation, the alignment between vision and language representations can be understood by comparing their semantics with concepts. For enhancement, the alignment can be strengthened by aligning vision-language representations at the concept level, contributing to performance improvements in downstream tasks, including zero-shot image classification and hallucination elimination. Codes are provided in the supplementary and will be released to GitHub.

Improving the reasoning capabilities of large language models (LLMs) typically requires supervised fine-tuning with labeled data or computationally expensive sampling. We introduce Unsupervised Prefix Fine-Tuning (UPFT), which leverages the observation of Prefix Self-Consistency -- the shared initial reasoning steps across diverse solution trajectories -- to enhance LLM reasoning efficiency. By training exclusively on the initial prefix substrings (as few as 8 tokens), UPFT removes the need for labeled data or exhaustive sampling. Experiments on reasoning benchmarks show that UPFT matches the performance of supervised methods such as Rejection Sampling Fine-Tuning, while reducing training time by 75\% and sampling cost by 99\%. Further analysis reveals that errors tend to appear in later stages of the reasoning process and that prefix-based training preserves the model’s structural knowledge. This work demonstrates how minimal unsupervised fine-tuning can unlock substantial reasoning gains in LLMs, offering a scalable and resource-efficient alternative to conventional approaches.

Recent studies suggest that large language models (LLMs) possess the capability to solve graph reasoning tasks. Notably, even when graph structures are embedded within textual descriptions, LLMs can still effectively answer related questions. This raises a fundamental question: How can a decoder-only Transformer architecture understand underlying graph structures? To address this, we start with the substructure extraction task, interpreting the inner mechanisms inside the transformers and analyzing the impact of the input queries. Specifically, through both empirical results and theoretical analysis, we present Induced Substructure Filtration (ISF), a perspective that captures the substructure identification in the multi-layer transformers. We further validate the ISF process in LLMs, revealing consistent internal dynamics across layers. Building on these insights, we explore the broader capabilities of Transformers in handling diverse graph types. Specifically, we introduce the concept of thinking in substructures to efficiently extract complex composite patterns, and demonstrate that decoder-only Transformers can successfully extract substructures from attributed graphs, such as molecular graphs. Together, our findings offer a new insight on how sequence-based Transformers perform the substructure extraction task over graph data.

While Large Language Models (LLMs) demonstrate strong performance across domains, their long-context capabilities are limited by transient neural activations causing information decay and unstructured feed-forward network (FFN) weights leading to semantic fragmentation. Inspired by the brain’s working memory and cortical modularity, we propose PaceLLM, featuring two innovations: (1) a Persistent Activity (PA) Mechanism that mimics prefrontal cortex (PFC) neurons’ persistent firing by introducing an activation-level memory bank to dynamically retrieve, reuse, and update critical FFN states, addressing contextual decay; and (2) Cortical Expert (CE) Clustering that emulates task-adaptive neural specialization to reorganize FFN weights into semantic modules, establishing cross-token dependencies and mitigating fragmentation. Extensive evaluations show that PaceLLM achieves 6% improvement on LongBench’s Multi-document QA and 12.5–17.5% performance gains on $\infty$-Bench tasks, while extending measurable context length to 200K tokens in Needle-In-A-Haystack (NIAH) tests. This work pioneers brain-inspired LLM optimization and is complementary to other works. Besides, it can be generalized to any model and enhance their long-context performance and interpretability without structural overhauls.

We derive and investigate two DPO variants that explicitly model the possibility of declaring a tie in pair-wise comparisons. We replace the Bradley-Terry model in DPO with two well-known modeling extensions, by Rao and Kupper and by Davidson, that assign probability to ties as alternatives to clear preferences. Our experiments in neural machine translation and summarization show that explicitly labeled ties can be added to the datasets for these DPO variants without the degradation in task performance that is observed when the same tied pairs are presented to DPO. We find empirically that the inclusion of ties leads to stronger regularization with respect to the reference policy as measured by KL divergence, and we see this even for DPO in its original form. We provide a theoretical explanation for this regularization effect using ideal DPO policy theory. We further show performance improvements over DPO in translation and mathematical reasoning using our DPO variants. We find it can be beneficial to include ties in preference optimization rather than simply discard them, as is done in common practice.

Video Large Language Models (Video-LLMs) excel at understanding videos in-context, assuming full access to the video when answering queries. However, these models face challenges in streaming scenarios where hour-long videos must be processed online, and questions need timely responses. In this work, we propose a training-free approach compatible with standard Video-LLMs, leveraging three key concepts: 1) LLM-informed selection of visual tokens to identify those that the LLM has attended to and contributed to its understanding of each short clip. Our attention-based selection allows us to discard up to ~95\% of unimportant visual tokens with minimal performance loss; 2) Hierarchical selection of tokens combined with natural language understanding of each processed clip; 3) Caption-based question answering for lightweight and accurate responses. Our method achieves state-of-the-art performance on streaming video benchmarks, striking a balance between efficiency and effectiveness.

Designing effective agentic systems requires the seamless composition and integration of agents, tools, and models within dynamic and uncertain environments. Most existing methods rely on static, semantic retrieval approaches for tool or agent discovery. However, effective reuse and composition of existing components remain challenging due to incomplete capability descriptions and the limitations of retrieval methods. Component selection suffers because the decisions are not based on capability, cost, and real-time utility. To address these challenges, we introduce a structured, automated framework for agentic system composition that is inspired by the knapsack problem. Our framework enables a composer agent to systematically identify, select, and assemble an optimal set of agentic components by jointly considering performance, budget constraints, and compatibility. By dynamically testing candidate components and modeling their utility in real-time, our approach streamlines the assembly of agentic systems and facilitates scalable reuse of resources. Empirical evaluation with Claude 3.5 Sonnet across five benchmarking datasets shows that our online-knapsack-based composer consistently lies on the Pareto frontier, achieving higher success rates at significantly lower component costs compared to our baselines. In the single-agent setup, the online knapsack composer shows a success rate improvement of up to 31.6\% in comparison to the retrieval baselines. In multi-agent systems, the online knapsack composer increases success rate from 37\% to 87\% when agents are selected from an agent inventory of 100+ agents. The substantial performance gap confirms the robust adaptability of our method across diverse domains and budget constraints.

Motion planning in high-dimensional continuous spaces remains challenging due to complex environments and computational constraints. Although learning-based planners, especially graph neural network (GNN)-based, have significantly improved planning performance, they still struggle with inaccurate graph construction and limited structural reasoning, constraining search efficiency and path quality. The human brain exhibits efficient planning through a two-stage Perception-Decision model. First, egocentric spatial representations from visual and proprioceptive input are constructed, and then semantic–episodic synergy is leveraged to support decision-making in uncertainty scenarios. Inspired by this process, we propose NeuroMP, a brain-inspired planning framework that learns to plan like the human brain. NeuroMP integrates a Perceptive Segment Selector inspired by visuospatial perception to construct safer graphs, and a Global Alignment Heuristic guide search in weakly connected graphs by modeling semantic-episodic synergistic decision-making. Experimental results demonstrate that NeuroMP significantly outperforms existing planning methods in efficiency and quality while maintaining a high success rate.

Consider this prompt "Draw a unicorn with two horns". Should large language models (LLMs) recognize that a unicorn has only one horn by definition and ask users for clarifications, or proceed to generate something anyway? We introduce *concept incongruence* to capture such phenomena where concept boundaries clash with each other, either in user prompts or in model representations, often leading to under-specified or mis-specified behaviors. In this work, we take the first step towards defining and analyzing model behavior under concept incongruence. Focusing on temporal boundaries in the Role-Play setting, we propose three behavioral metrics---abstention rate, conditional accuracy, and answer rate---to quantify model behavior under incongruence due to the role's death. We show that models fail to abstain after death and suffer from an accuracy drop compared to the Non-Role-Play setting. Through probing experiments, we identify two main causes: (i) unreliable encoding of the "death" state across different years, leading to unsatisfactory abstention behavior, and (ii) role playing causes shifts in the model’s temporal representations, resulting in accuracy drops. We leverage these insights to improve consistency in the model's abstention and answer behaviors. Our findings suggest that concept incongruence leads to unexpected model behaviors and point to future directions on improving model behavior under concept incongruence.

LLM serving systems typically treat user prompts as monolithic inputs, optimizing inference through decoding tricks or inter-query batching. However, many real-world prompts contain *latent semantic parallelism*—decomposable structures where subtasks can be executed independently to reduce latency while preserving meaning. We introduce PARALLELPROMPT, the first benchmark for measuring intra-query parallelism in natural user prompts. Our dataset comprises over 37,000 real-world prompts from public LLM chat logs, each annotated with a structured schema capturing task templates, shared context, and iteration inputs. These schemas are extracted using LLM-assisted prompting with rule-based multilingual validation. To evaluate the benefits of decomposition, we provide an execution suite that benchmarks serial vs. parallel strategies, measuring latency, structural adherence, and semantic fidelity. Our results show that intra-query parallelism can be successfully parsed in over 75\% of curated datasets, unlocking up to *$5\times$ speedups* on tasks like translation, comprehension, and comparative analysis, with minimal quality degradation. By releasing this benchmark, curation pipeline, and evaluation suite, we provide the first standardized testbed for studying structure-aware execution in LLM serving pipelines.