NeurIPS 2025 论文列表

We address the learning problem in the context of infinite-horizon average-reward POMDPs. Traditionally, this problem has been approached using $\textit{Spectral Decomposition}$ (SD) methods applied to samples collected under non-adaptive policies, such as uniform or round-robin policies. Recently, SD techniques have been extended to accommodate a restricted class of adaptive policies such as $\textit{memoryless policies}$. However, the use of adaptive policies has introduced challenges related to data inefficiency, as SD methods typically require all samples to be drawn from a single policy. In this work, we propose $\texttt{Mixed Spectral Estimation}$, which generalizes spectral estimation techniques to support a broader class of $\textit{belief-based policies}$. We solve the open question of whether spectral methods can be applied to samples collected from multiple policies, and we provide finite-sample guarantees for our approach under standard observability and ergodicity assumptions. Building on this data-efficient estimation method, we introduce the $\texttt{Mixed Spectral UCRL}$ algorithm. Through a refined theoretical analysis, we demonstrate that it achieves a regret bound of $\widetilde{\mathcal{O}}(\sqrt{T})$ when compared to the optimal policy, without requiring full knowledge of either the transition or the observation model. Finally, we present numerical simulations that validate the theoretical analysis of both the proposed estimation procedure and the $\texttt{Mixed Spectral UCRL}$ algorithm.

Machine unlearning (MU) aims to remove the influence of specific ''forget'' data from a trained model while preserving its knowledge of the remaining ''retain'' data. Existing MU methods based on label manipulation or model weight perturbations often achieve limited unlearning effectiveness. To address this, we introduce CoUn, a novel MU framework inspired by the observation that a model retrained from scratch using only retain data classifies forget data based on their semantic similarity to the retain data. CoUn emulates this behavior by adjusting learned data representations through contrastive learning (CL) and supervised learning, applied exclusively to retain data. Specifically, CoUn (1) leverages semantic similarity between data samples to indirectly adjust forget representations using CL, and (2) maintains retain representations within their respective clusters through supervised learning. Extensive experiments across various datasets and model architectures show that CoUn consistently outperforms state-of-the-art MU baselines in unlearning effectiveness. Additionally, integrating our CL module into existing baselines empowers their unlearning effectiveness.

Motivated by the geometric advantages of quaternions in representing rotations and postures, we propose a quaternion-valued supervised learning Hopfield-structured neural network (QSHNN) with a fully connected structure inspired by the classic Hopfield neural network (HNN). Starting from a continuous-time dynamical model of HNNs, we extend the formulation to the quaternionic domain and establish the existence and uniqueness of fixed points with asymptotic stability. For the learning rules, we introduce a periodic projection strategy that modifies standard gradient descent by periodically projecting each $4\times 4$ block of the weight matrix onto the closest quaternionic structure in the least-squares sense. This approach preserves both convergence and quaternionic consistency throughout training. Benefiting from this rigorous mathematical foundation, the experimental model implementation achieves high accuracy, fast convergence, and strong reliability across randomly generated target sets. Moreover, the evolution trajectories of the QSHNN exhibit well-bounded curvature, i.e., sufficient smoothness, which is crucial for applications such as control systems or path planning modules in robotic arms, where joint postures are parameterized by quaternion neurons. Beyond these application scenarios, the proposed model offers a practical implementation framework and a general mathematical methodology for designing neural networks under hypercomplex or non-commutative algebraic structures.

Correct model interpretation in high-stakes settings is critical, yet both post-hoc feature attribution methods and so-called intrinsically interpretable models can systematically attribute false-positive importance to non-informative features such as suppressor variables. Specifically, both linear models and their powerful non-linear generalisation such as General Additive Models (GAMs) are susceptible to spurious attributions to suppressors. We present a principled generalisation of activation patterns - originally developed to make linear models interpretable - to additive models, correctly rejecting suppressor effects for non-linear features. This yields PatternGAM, an importance attribution method based on univariate generative surrogate models for the broad family of additive models, and PatternQLR for polynomial models. Empirical evaluations on the XAI-TRIS benchmark with a novel false-negative invariant formulation of the earth mover's distance accuracy metric demonstrates significant improvements over popular feature attribution methods and the traditional interpretation of additive models. Finally, real-world case studies on the COMPAS and MIMIC-IV datasets provide new insights into the role of specific features by disentangling genuine target-related information from suppression effects that would mislead conventional GAM interpretations.

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.

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.

Solving time-dependent Partial Differential Equations (PDEs) using a densely discretized spatial domain is a fundamental problem in various scientific and engineering disciplines, including modeling climate phenomena and fluid dynamics. However, performing these computations directly in the physical space often incurs significant computational costs. To address this issue, several neural surrogate models have been developed that operate in a compressed latent space to solve the PDE. While these approaches reduce computational complexity, they often use Transformer-based attention mechanisms to handle irregularly sampled domains, resulting in increased memory consumption. In contrast, convolutional neural networks allow memory-efficient encoding and decoding but are limited to regular discretizations. Motivated by these considerations, we propose CALM-PDE, a model class that efficiently solves arbitrarily discretized PDEs in a compressed latent space. We introduce a novel continuous convolution-based encoder-decoder architecture that uses an epsilon-neighborhood-constrained kernel and learns to apply the convolution operator to adaptive and optimized query points. We demonstrate the effectiveness of CALM-PDE on a diverse set of PDEs with both regularly and irregularly sampled spatial domains. CALM-PDE is competitive with or outperforms existing baseline methods while offering significant improvements in memory and inference time efficiency compared to Transformer-based methods.

Large language models (LLMs) have demonstrated remarkable progress in generating functional code, leading to numerous AI-based coding program tools. However, their reliance on the perplexity objective during both training and inference primarily emphasizes functionality, often at the expense of efficiency—an essential consideration for real-world coding tasks. Perhaps interestingly, we observed that well-trained LLMs inherently possess knowledge about code efficiency, but this potential remains underutilized with standard decoding approaches. To address this, we design strategic prompts to activate the model’s embedded efficiency understanding, effectively using LLMs as \textit{efficiency critiques} to guide code generation toward higher efficiency without sacrificing—and sometimes even improving—functionality, all without the need for costly real code execution. Extensive experiments on benchmark datasets (EffiBench, HumanEval+) across multiple representative code models demonstrate up to a 70.6\% reduction in average execution time and a 13.6\% decrease in maximum memory usage, highlighting the computational efficiency and practicality of our approach compared to existing alternatives.

Estimating the distribution of outcomes under counterfactual policies is critical for decision-making in domains such as recommendation, advertising, and healthcare. We propose and analyze a novel framework—Counterfactual Policy Mean Embedding (CPME)—that represents the entire counterfactual outcome distribution in a reproducing kernel Hilbert space (RKHS), enabling flexible and nonparametric distributional off-policy evaluation. We introduce both a plug-in estimator and a doubly robust estimator; the latter enjoys improved convergence rates by correcting for bias in both the outcome embedding and propensity models. Building on this, we develop a doubly robust kernel test statistic for hypothesis testing, which achieves asymptotic normality and thus enables computationally efficient testing and straightforward construction of confidence intervals. Our framework also supports sampling from the counterfactual distribution. Numerical simulations illustrate the practical benefits of CPME over existing methods.

At the core of the Transformer, the softmax normalizes the attention matrix to be right stochastic. Previous research has shown that this often de-stabilizes training and that enforcing the attention matrix to be doubly stochastic (through Sinkhorn’s algorithm) consistently improves performance across different tasks, domains and Transformer flavors. However, Sinkhorn’s algorithm is iterative, approximative, non-parametric and thus inflexible w.r.t. the obtained doubly stochastic matrix (DSM). Recently, it has been proven that DSMs can be obtained with a parametric quantum circuit, yielding a novel quantum inductive bias for DSMs with no known classical analogue. Motivated by this, we demonstrate the feasibility of a hybrid classical-quantum doubly stochastic Transformer (QDSFormer) that replaces the softmax in the self-attention layer with a variational quantum circuit. We study the expressive power of the circuit and find that it yields more diverse DSMs that better preserve information than classical operators. Across multiple small-scale object recognition tasks, we find that our QDSFormer consistently surpasses both a standard ViT and other doubly stochastic Transformers. Beyond the Sinkformer, this comparison includes a novel quantum-inspired doubly stochastic Transformer (based on QR decomposition) that can be of independent interest. Our QDSFormer also shows improved training stability and lower performance variation suggesting that it may mitigate the notoriously unstable training of ViTs on small-scale data.