NeurIPS 2025 论文列表

In this work, we demonstrate that affine mappings between residual streams of language models is a cheap way to effectively transfer represented features between models. We apply this technique to transfer the \textit{weights} of Sparse Autoencoders (SAEs) between models of different sizes to compare their representations. We find that small and large models learn highly similar representation spaces, which motivates training expensive components like SAEs on a smaller model and transferring to a larger model at a FLOPs savings. For example, using a small-to-large transferred SAE as initialization can lead to 50% cheaper training runs when training SAEs on larger models. Next, we show that transferred probes and steering vectors can effectively recover ground truth performance. Finally, we dive deeper into feature-level transferability, finding that semantic and structural features transfer noticeably differently while specific classes of functional features have their roles faithfully mapped. Overall, our findings illustrate similarities and differences in the linear representation spaces of small and large models and demonstrate a method for improving the training efficiency of SAEs.

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.

Accurate and safe medication recommendations are critical for effective clinical decision-making, especially in multimorbidity cases. However, existing systems rely on point-wise prediction paradigms that overlook synergistic drug effects and potential adverse drug-drug interactions (DDIs). We propose FLAME, a fine-grained list-wise alignment framework for large language models (LLMs), enabling drug-by-drug generation of drug lists. FLAME formulates recommendation as a sequential decision process, where each step adds or removes a single drug. To provide fine-grained learning signals, we devise step-wise Group Relative Policy Optimization (GRPO) with potential-based reward shaping, which explicitly models DDIs and optimizes the contribution of each drug to the overall prescription. Furthermore, FLAME enhances patient modeling by integrating structured clinical knowledge and collaborative information into the representation space of LLMs. Experiments on benchmark datasets demonstrate that FLAME achieves state-of-the-art performance, delivering superior accuracy, controllable safety–accuracy trade-offs, and strong generalization across diverse clinical scenarios. Our code is available at https://github.com/cxfann/Flame.

The sparse additive model (SpAM) offers a trade-off between interpretability and flexibility, and hence is a powerful model for high-dimensional research. This paper focuses on the variable selection, i.e., the univariate function selection problem in SpAM. We establish the minimax separation rates from both the perspectives of sparse multiple testing (FDR + FNR control) and support recovery (wrong recovery probability control). We further study how adaptation to unknown smoothness affects the minimax separation rate, and propose an adaptive selection procedure. Finally, we discuss the difference between estimation and selection in SpAM: Procedures achieving optimal function estimation may fail to achieve optimal univariate function selection.

Reinforcement learning (RL) often relies on manually designed reward functions, which are difficult to specify and can lead to issues such as reward hacking and suboptimal behavior. Alternatives like inverse RL and preference-based RL attempt to infer surrogate rewards from demonstrations or preferences but suffer from ambiguity and distribution mismatch. A more direct approach, inspired by imitation learning, avoids reward modeling by leveraging expert demonstrations. However, most existing methods align actions only at individual states, failing to capture the coherence of long-horizon trajectories. In this work, we study the problem of directly aligning policies with expert-labeled trajectories to preserve long-horizon behavior without relying on reward signals. Specifically, we aim to learn a policy that maximizes the probability of generating the expert trajectories. Nevertheless, we prove that, in its general form, this trajectory alignment problem is NP-complete. To address this, we propose Trajectory Graph Learning (TGL), a framework that leverages structural assumptions commonly satisfied in practice—such as bounded realizability of expert trajectories or a tree-structured MDP. These enable a graph-based policy planning algorithm that computes optimal policies in polynomial time under known dynamics. For settings with unknown dynamics, we develop a sample-efficient algorithm based on UCB-style exploration and establish sub-linear regret. Experiments on grid-world tasks demonstrate that TGL substantially outperforms standard imitation learning methods for long-trajectory planning.

Synthetic data refers to artificial samples generated by models. While it has been validated to significantly enhance the performance of large language models (LLMs) during training and has been widely adopted in LLM development, potential security risks it may introduce remain uninvestigated. This paper systematically evaluates the resilience of synthetic-data-integrated training paradigm for LLMs against mainstream poisoning and backdoor attacks. We reveal that such a paradigm exhibits strong resistance to existing attacks, primarily thanks to the different distribution patterns between poisoning data and queries used to generate synthetic samples. To enhance the effectiveness of these attacks and further investigate the security risks introduced by synthetic data, we introduce a novel and universal attack framework, namely, Virus Infection Attack (VIA), which enables the propagation of current attacks through synthetic data even under purely clean queries. Inspired by the principles of virus design in cybersecurity, VIA conceals the poisoning payload within a protective “shell” and strategically searches for optimal hijacking points in benign samples to maximize the likelihood of generating malicious content. Extensive experiments on both data poisoning and backdoor attacks show that VIA significantly increases the presence of poisoning content in synthetic data and correspondingly raises the attack success rate (ASR) on downstream models to levels comparable to those observed in the poisoned upstream models.

We present LeMiCa, a training-free and efficient acceleration framework for diffusion-based video generation. While existing caching strategies primarily focus on reducing local heuristic errors, they often overlook the accumulation of global errors, leading to noticeable content degradation between accelerated and original videos. To address this issue, we formulate cache scheduling as a directed graph with error-weighted edges and introduce a Lexicographic Minimax Path Optimization strategy that explicitly bounds the worst-case path error. This approach substantially improves the consistency of global content and style across generated frames. Extensive experiments on multiple text-to-video benchmarks demonstrate that LeMiCa delivers dual improvements in both inference speed and generation quality. Notably, our method achieves a 2.9× speedup on the Latte model and reaches an LPIPS score of 0.05 on Open-Sora, outperforming prior caching techniques. Importantly, these gains come with minimal perceptual quality degradation, making LeMiCa a robust and generalizable paradigm for accelerating diffusion-based video generation. We believe this approach can serve as a strong foundation for future research on efficient and reliable video synthesis.

This paper studies the black-box optimization task which aims to find the maxima of a black-box function using a static set of its observed input-output pairs. This is often achieved via learning and optimizing a surrogate function with that offline data. Alternatively, it can also be framed as an inverse modeling task that maps a desired performance to potential input candidates that achieve it. Both approaches are constrained by the limited amount of offline data. To mitigate this limitation, we introduce a new perspective that casts offline optimization as a distributional translation task. This is formulated as learning a probabilistic bridge transforming an implicit distribution of low-value inputs (i.e., offline data) into another distribution of high-value inputs (i.e., solution candidates). Such probabilistic bridge can be learned using low- and high-value inputs sampled from synthetic functions that resemble the target function. These synthetic functions are constructed as the mean posterior of multiple Gaussian processes fitted with different parameterizations on the offline data, alleviating the data bottleneck. The proposed approach is evaluated on an extensive benchmark comprising most recent methods, demonstrating significant improvement and establishing a new state-of-the-art performance. Our code is publicly available at https://github.com/cuong-dm/ROOT.

Selecting an appropriate reasoning method for a given query remains a key challenge in language model generation. Existing approaches typically generate multiple candidate responses and use an aggregation strategy to select the output answer, often assuming that more candidate answers yield higher accuracy. We revisit this assumption through a rigorous theoretical analysis, deriving accuracy bounds for standard aggregation methods under fixed generation distributions and candidate sizes. Building on these insights, we introduce EPIC, an Ensemble Planning with Contrastive learning framework to learn a shared representation space that captures both model reasoning abilities and query-method compatibility. EPIC incorporates our probability bounds as a regularizer in a utility-driven optimization that balances accuracy and computational cost. Experiments on diverse mathematical reasoning tasks show that EPIC consistently selects optimal reasoning methods, improving accuracy while reducing computational overhead. Our code can be found at https://github.com/nguyenngocbaocmt02/EPIC.

Solving bilevel optimization (BLO) problems to global optimality is generally intractable. A common surrogate is to compute a hyper-stationary point—a stationary point of the hyper-objective function obtained by minimizing or maximizing the upper-level objective over the lower-level solution set. Existing methods, however, either provide weak notions of stationarity or require restrictive assumptions to guarantee the smoothness of hyper-objective functions. In this paper, we eliminate these impractical assumptions and show that strong (Clarke) hyper-stationarity remains computable even when the hyper-objective is nonsmooth. Our key ingredient is a new structural property, called set smoothness, which captures the variational dependence of the lower-level solution set on the upper-level variable. We prove that this property holds for a broad class of BLO problems and ensures weak convexity (resp. concavity) of pessimistic (resp. optimistic) hyper-objective functions. Building on this foundation, we show that a zeroth-order algorithm that computes approximate Clarke hyper-stationary points with non-asymptotic convergence guarantees. To the best of our knowledge, this is the first computational guarantee for Clarke-type stationarity in nonsmooth BLO. Beyond this specific application, the set smoothness property emerges as a structural concept of independent interest, with potential to inform the analysis of broader classes of optimization and variational problems.

Tactile sensing is crucial for achieving human-level robotic capabilities in manipulation tasks. As a promising solution, Vision-based Tactile Sensors (VBTSs) offer high spatial resolution and cost-effectiveness, but present unique challenges in robotics for their complex physical characteristics and visual signal processing requirements. The lack of efficient and accurate simulation tools for VBTSs has significantly limited the scale and scope of tactile robotics research. We present Taccel, a high-performance simulation platform that integrates Incremental Potential Contact (IPC) and Affine Body Dynamics (ABD) to model robots, tactile sensors, and objects with both accuracy and unprecedented speed, achieving a total of 915 FPS with 4096 parallel environments. Unlike previous simulators that operate at sub-real-time speeds with limited parallelization, Taccel provides precise physics simulation and realistic tactile signals while supporting flexible robot-sensor configurations through user-friendly APIs. Through extensive validation in object recognition, robotic grasping, and articulated object manipulation, we demonstrate precise simulation and successful sim-to-real transfer. These capabilities position Taccel as a powerful tool for scaling up tactile robotics research and development, potentially transforming how robots interact with and understand their physical environment.

Graph Neural Networks (GNNs) are powerful models for node classification, but their performance is heavily reliant on manually labeled data, which is often costly and results in insufficient labeling. Recent studies have shown that message-passing neural networks struggle to propagate information in low-degree nodes, negatively affecting overall performance. To address the information bias caused by degree imbalance, we propose a Learnable Enhancement and Label Selection Dynamic Graph Convolutional Network (L2DGCN). L2DGCN consists of a teacher model and a student model. The teacher model employs an improved label propagation mechanism that enables remote label information dissemination among all nodes. The student model introduces a dynamically learnable graph enhancement strategy, perturbing edges to facilitate information exchange among low-degree nodes. This approach maintains the global graph structure while learning graph representations. Additionally, we have designed a label selector to mitigate the impact of unreliable pseudo-labels on model learning. To validate the effectiveness of our proposed model with limited labeled data, we conducted comprehensive evaluations of semi-supervised node classification across various scenarios with a limited number of annotated nodes. Experimental results demonstrate that our data enhancement model significantly contributes to node classification tasks under sparse labeling conditions.

Recent advances in graph neural network (GNN)-based neural operators have demonstrated significant progress in solving partial differential equations (PDEs) by effectively representing computational meshes. However, most existing approaches overlook the intrinsic physical and topological meaning of higher-order elements in the mesh, which are closely tied to differential forms. In this paper, we propose a higher-order GNN framework that incorporates higher-order interactions based on discrete and finite element exterior calculus. The time-independent boundary value problems (BVPs) in electromagnetism are instantiated to illustrate the proposed framework. It can be easily generalized to other PDEs that admit differential form formulations. Moreover, the novel physics-informed loss terms, integrated form estimators, and theoretical support are derived correspondingly. Experiments show that our proposed method outperforms the existing neural operators by large margins on BVPs in electromagnetism. Our code is available at https://github.com/Supradax/Higher-Order-Differential-Topology-aware-GNN.

Large language models (LLMs) are increasingly fine-tuned on domain-specific datasets to support applications in fields such as healthcare, finance, and law. These fine-tuning datasets often have sensitive and confidential dataset-level properties — such as patient demographics or disease prevalence—that are not intended to be revealed. While prior work has studied property inference attacks on discriminative models (e.g., image classification models) and generative models (e.g., GANs for image data), it remains unclear if such attacks transfer to LLMs. In this work, we introduce PropInfer, a benchmark task for evaluating property inference in LLMs under two fine-tuning paradigms: question-answering and chat-completion. Built on the ChatDoctor dataset, our benchmark includes a range of property types and task configurations. We further propose two tailored attacks: a prompt-based generation attack and a shadow-model attack leveraging word frequency signals. Empirical evaluations across multiple pretrained LLMs show the success of our attacks, revealing a previously unrecognized vulnerability in LLMs.

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}.

We introduce ThinkLite-VL, a family of visual reasoning models that achieve state-of-the-art (SoTA) performance using an order of magnitude fewer training samples, relying purely on reinforcement fine-tuning (RFT) self-improvement without any knowledge distillation. Our central insight is that sample difficulty critically influences RFT effectiveness: appropriately challenging examples can drive substantial reasoning improvements, even in low-data regimes. However, quantifying sample difficulty in a reliable and scalable manner remains non-trivial. To address this, we repurpose Monte Carlo Tree Search (MCTS) to measure sample difficulty via the number of reasoning iterations a vision-language model (VLM) requires to solve each instance. This MCTS-based selection procedure identifies samples that induce deeper reasoning while remaining solvable, allowing us to filter a high-quality subset from 70k open-source examples spanning math, natural image understanding, and chart comprehension. Using this approach, we select just 11k challenging samples for RFT on Qwen2.5-VL-7B-Instruct and 7.5k samples for Qwen2.5-VL-72B-Instruct. The resulting models, ThinkLite-VL-7B and ThinkLite-VL-72B, significantly outperform their respective base models across eight visual reasoning benchmarks. In particular, ThinkLite-VL-7B improves the average performance of Qwen2.5-VL-7B-Instruct by 7\% and surpasses all existing 7B-level models, as well as much larger models such as GPT-4o, O1 and Qwen2.5-VL-72B, achieving a new SoTA score of 75.1 on MathVista. ThinkLite-VL-72B further advances the SoTA frontier, achieving an accuracy of 79.7 on MathVista and an average benchmark improvement of 4.42 over the open-source SOTA. These results demonstrate that MCTS-guided difficulty filtering provides a scalable and effective path toward data-efficient self-improvement in multimodal reasoning.

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.

Speech signal analysis poses significant challenges, particularly in tasks such as speech quality evaluation and profiling, where the goal is to predict multiple perceptual and objective metrics. For instance, metrics like PESQ (Perceptual Evaluation of Speech Quality), STOI (Short-Time Objective Intelligibility), and MOS (Mean Opinion Score) each capture different aspects of speech quality. However, these metrics often have different scales, assumptions, and dependencies, making joint estimation non-trivial. To address these issues, we introduce ARECHO (Autoregressive Evaluation via Chain-based Hypothesis Optimization), a chain-based, versatile evaluation system for speech assessment grounded in autoregressive dependency modeling. ARECHO is distinguished by three key innovations: (1) a comprehensive speech information tokenization pipeline; (2) a dynamic classifier chain that explicitly captures inter-metric dependencies; and (3) a two-step confidence-oriented decoding algorithm that enhances inference reliability. Experiments demonstrate that ARECHO significantly outperforms the baseline framework across diverse evaluation scenarios, including enhanced speech analysis, speech generation evaluation, and noisy speech evaluation. Furthermore, its dynamic dependency modeling improves interpretability by capturing inter-metric relationships. Across tasks, ARECHO offers reference-free evaluation using its dynamic classifier chain to support subset queries (single or multiple metrics) and reduces error propagation via confidence-oriented decoding.