NeurIPS 2025 论文列表

Modern neural networks often encode unwanted concepts alongside task-relevant information, leading to fairness and interpretability concerns. Existing post-hoc approaches can remove undesired concepts but often degrade useful signals. We introduce SPLINCE—Simultaneous Projection for LINear concept removal and Covariance prEservation—which eliminates sensitive concepts from representations while exactly preserving their covariance with a target label. SPLINCE achieves this via an oblique projection that ``splices out'' the unwanted direction yet protects important label correlations. Theoretically, it is the unique solution that removes linear concept predictability and maintains target covariance with minimal embedding distortion. Empirically, SPLINCE outperforms baselines on benchmarks such as Bias in Bios and Winobias, removing protected attributes while minimally damaging main-task information.

Vision-language models (VLMs) such as CLIP demonstrate strong generalization in zero-shot classification but remain highly vulnerable to adversarial perturbations. Existing methods primarily focus on adversarial fine-tuning or prompt optimization, they often overlook the gaps in CLIP’s encoded features, which is shown as the text and image features lie far apart from each other. This misalignment is significantly amplified under adversarial perturbations, leading to severe degradation in classification performance. To address this problem, we propose **C**r**O**ss-moda**L**ity **A**lignment, dubbed **COLA**, an optimal transport-based framework that explicitly addresses adversarial misalignment by restoring both global image-text alignment and local structural consistency in the feature space. (1) COLA first projects adversarial image embeddings onto a subspace spanned by class text features, effectively filtering out non-semantic distortions while preserving discriminative information. (2) It then models images and texts as discrete distributions over multiple augmented views and refines their alignment via OT, with the subspace projection seamlessly integrated into the cost computation. This design ensures stable cross-modal alignment even under adversarial conditions. COLA is training-free and compatible with existing fine-tuned models. Extensive evaluations across 14 zero-shot classification benchmarks demonstrate the effectiveness of COLA, especially with an average improvement of 6.7% on ImageNet and its variants under PGD adversarial attacks, while maintaining high accuracy on clean samples.

Accurate prediction of ionic conductivity in electrolyte systems is crucial for advancing numerous scientific and technological applications. While significant progress has been made, current research faces two fundamental challenges: (1) the lack of high-quality standardized benchmarks, and (2) inadequate modeling of geometric structure and intermolecular interactions in mixture systems. To address these limitations, we first reorganize and enhance the CALiSol and DiffMix electrolyte datasets by incorporating geometric graph representations of molecules. We then propose GeoMix, a novel geometry-aware framework that preserves Set-SE(3) equivariance—an essential but challenging property for mixture systems. At the heart of GeoMix lies the Geometric Interaction Network (GIN), an equivariant module specifically designed for intermolecular geometric message passing. Comprehensive experiments demonstrate that GeoMix consistently outperforms diverse baselines (including MLPs, GNNs, and geometric GNNs) across both datasets, validating the importance of cross-molecular geometric interactions and equivariant message passing for accurate property prediction. This work not only establishes new benchmarks for electrolyte research but also provides a general geometric learning framework that advances modeling of mixture systems in energy materials, pharmaceutical development, and beyond.

Expensive communication cost is a common performance bottleneck in Federated Learning (FL), which makes it less appealing in real-world applications. Many communication-efficient FL methods focus on discarding a part of model updates mostly based on gradient magnitude. In this study, we find that recycling previous updates, rather than simply dropping them, more effectively reduces the communication cost while maintaining FL performance. We propose *FedLUAR*, a Layer-wise Update Aggregation with Recycling scheme for communication-efficient FL. We first define a useful metric that quantifies the extent to which the aggregated gradients influences the model parameter values in each layer. *FedLUAR* selects a few layers based on the metric and recycles their previous updates on the server side. Our extensive empirical study demonstrates that the update recycling scheme significantly reduces the communication cost while maintaining model accuracy. For example, our method achieves nearly the same AG News accuracy as FedAvg, while reducing the communication cost to just 17%.

The advent of single-cell Assay for Transposase-Accessible Chromatin using sequencing (scATAC-seq) offers an innovative perspective for deciphering regulatory mechanisms by assembling a vast repository of single-cell chromatin accessibility data. While foundation models have achieved significant success in single-cell transcriptomics, there is currently no foundation model for scATAC-seq that supports zero-shot high-quality cell identification and comprehensive multi-omics analysis simultaneously. Key challenges lie in the high dimensionality and sparsity of scATAC-seq data, as well as the lack of a standardized schema for representing open chromatin regions (OCRs). Here, we present ChromFound, a foundation model tailored for scATAC-seq. ChromFound utilizes a hybrid architecture and genome-aware tokenization to effectively capture genome-wide long contexts and regulatory signals from dynamic chromatin landscapes. Pretrained on 1.97 million cells from 30 tissues and 6 disease conditions, ChromFound demonstrates broad applicability across 6 diverse tasks. Notably, it achieves robust zero-shot performance in generating universal cell representations and exhibits excellent transferability in cell type annotation and cross-omics prediction. By uncovering enhancer-gene links undetected by existing computational methods, ChromFound offers a promising framework for understanding disease risk variants in the noncoding genome. The implementation of ChromFound is available via https://github.com/JohnsonKlose/ChromFound.

Recent 6D pose estimation methods demonstrate notable performance but still face some practical limitations. For instance, many of them rely heavily on sensor depth, which may fail with challenging surface conditions, such as transparent or highly reflective materials. In the meantime, RGB-based solutions provide less robust matching performance in low-light and texture-less scenes due to the lack of geometry information. Motivated by these, we propose **SingRef6D**, a lightweight pipeline requiring only a **single RGB** image as a reference, eliminating the need for costly depth sensors, multi-view image acquisition, or training view synthesis models and neural fields. This enables SingRef6D to remain robust and capable even under resource-limited settings where depth or dense templates are unavailable. Our framework incorporates two key innovations. First, we propose a token-scaler-based fine-tuning mechanism with a novel optimization loss on top of Depth-Anything v2 to enhance its ability to predict accurate depth, even for challenging surfaces. Our results show a 14.41% improvement (in $\delta_{1.05}$) on REAL275 depth prediction compared to Depth-Anything v2 (with fine-tuned head). Second, benefiting from depth availability, we introduce a depth-aware matching process that effectively integrates spatial relationships within LoFTR, enabling our system to handle matching for challenging materials and lighting conditions. Evaluations of pose estimation on the REAL275, ClearPose, and Toyota-Light datasets show that our approach surpasses state-of-the-art methods, achieving a 6.1% improvement in average recall.

We investigate scaling laws for stochastic momentum algorithms on the power law random features model, parameterized by data complexity, target complexity, and model size. When trained with a stochastic momentum algorithm, our analysis reveals four distinct loss curve shapes determined by varying data-target complexities. While traditional stochastic gradient descent with momentum (SGD-M) yields identical scaling law exponents to SGD, dimension-adapted Nesterov acceleration (DANA) improves these exponents by scaling momentum hyperparameters based on model size and data complexity. This outscaling phenomenon, which also improves compute-optimal scaling behavior, is achieved by DANA across a broad range of data and target complexities, while traditional methods fall short. Extensive experiments on high-dimensional synthetic quadratics validate our theoretical predictions and large-scale text experiments with LSTMs show DANA's improved loss exponents over SGD hold in a practical setting.

Large Language Models exhibit logical inconsistency across multi-turn inference processes, undermining correctness in complex inferential tasks. Challenges arise from ensuring that outputs align with both factual correctness and human intent. Approaches like single-agent reflection and multi-agent debate frequently prioritize consistency, but at the expense of accuracy. To address this problem, we propose a novel game-theoretic consensus mechanism that enables LLMs to self-check their outputs during the decoding stage of output generation. Our method models the decoding process as a multistage Bayesian Decoding Game, where strategic interactions dynamically converge to a consensus on the most reliable outputs without human feedback or additional training. Remarkably, our game design allows smaller models to outperform much larger models through game mechanisms (e.g., 78.1 LLaMA13B vs. 76.6 PaLM540B). As a model-agnostic method, our approach consistently improves even the latest models, enhancing DeepSeek-7B's performance on MMLU by 12.4%. Our framework effectively balances correctness and consistency, demonstrating that properly designed game-theoretic mechanisms can significantly enhance the self-verification capabilities of language models across various tasks and model architectures.

In cooperative Multi-Agent Reinforcement Learning (MARL), it is a common practice to tune hyperparameters in ideal simulated environments to maximize cooperative performance. However, policies tuned for cooperation often fail to maintain robustness and resilience under real-world uncertainties. Building trustworthy MARL systems requires a deep understanding of \emph{robustness}, which ensures stability under uncertainties, and \emph{resilience}, the ability to recover from disruptions—a concept extensively studied in control systems but largely overlooked in MARL. In this paper, we present a large-scale empirical study comprising over 82,620 experiments to evaluate cooperation, robustness, and resilience in MARL across 4 real-world environments, 13 uncertainty types, and 15 hyperparameters. Our key findings are: (1) Under mild uncertainty, optimizing cooperation improves robustness and resilience, but this link weakens as perturbations intensify. Robustness and resilience also varies by algorithm and uncertainty type. (2) Robustness and resilience do not generalize across uncertainty modalities or agent scopes: policies robust to action noise for all agents may fail under observation noise on a single agent. (3) Hyperparameter tuning is critical for trustworthy MARL: surprisingly, standard practices like parameter sharing, GAE, and PopArt can hurt robustness, while early stopping, high critic learning rates, and Leaky ReLU consistently help. By optimizing hyperparameters only, we observe substantial improvement in cooperation, robustness and resilience across all MARL backbones, with the phenomenon also generalizing to robust MARL methods across these backbones.

We consider off-policy evaluation (OPE) in Partially Observable Markov Decision Processes (POMDPs) with unobserved confounding. Recent advances have introduced bridge-function to circumvent unmeasured confounding and develop estimators for the policy value, yet the statistical error bounds of them related to the length of horizon $T$ and the size of the state-action space $|\mathcal{O}||\mathcal{A}|$ remain largely unexplored. In this paper, we systematically investigate the finite-sample error bounds of OPE estimators in finite-horizon tabular confounded POMDPs. Specifically, we show that under certain rank conditions, the estimation error for policy value can achieve a rate of $\mathcal{O}(T^{1.5}/\sqrt{n})$, excluding the cardinality of the observation space $|\mathcal{O}|$ and the action space $|\mathcal{A}|$. With an additional mild condition on the concentrability coefficients in confounded POMDPs, the rate of estimation error can be improved to $\mathcal{O}(T/\sqrt{n})$. We also show that for a fully history-dependent policy, the estimation error scales as $\mathcal{O}\big(T/\sqrt{n}(|\mathcal{O}| |\mathcal{A}|)^{\frac{T}{2}}\big)$, highlighting the exponential error dependence introduced by history-based proxies to infer hidden states. Furthermore, when the target policy is memoryless policy, the error bound improves to $\mathcal{O}\big(T/\sqrt{n}\sqrt{|\mathcal{O}| |\mathcal{A}|}\big)$, which matches the optimal rate known for tabular MDPs. To the best of our knowledge, this is the first work to provide a comprehensive finite-sample analysis of OPE in confounded POMDPs.

We present WUKONG, a novel training-free framework for high-fidelity textured 3D morphing that takes a pair of source and target prompts (text or images) as input. Unlike conventional methods -- which rely on manual correspondence matching and deformation trajectory estimation (limiting generalization and requiring costly preprocessing) -- WUKONG leverages the generative prior of flow-based transformers to produce high-fidelity 3D transitions with rich texture details. To ensure smooth shape transitions, we exploit the inherent continuity of flow-based generative processes and formulate morphing as an optimal transport barycenter problem. We further introduce a sequential initialization strategy to prevent abrupt geometric distortions and preserve identity coherence. For faithful texture preservation, we propose a similarity-guided semantic consistency mechanism that selectively retains high-frequency details and enables precise control over blending dynamics. This avoids common artifacts like oversmoothing while maintaining semantic fidelity. Through extensive quantitative and qualitative evaluations, we demonstrate that WUKONG significantly outperforms state-of-the-art methods, achieving superior results across diverse geometry and texture variations.

We introduce Neural Green’s Function, a neural solution operator for linear partial differential equations (PDEs) whose differential operators admit eigendecompositions. Inspired by Green’s functions, the solution operators of linear PDEs that depend exclusively on the domain geometry, we design Neural Green’s Function to imitate their behavior, achieving superior generalization across diverse irregular geometries and source and boundary functions. Specifically, Neural Green’s Function extracts per-point features from a volumetric point cloud representing the problem domain and uses them to predict a decomposition of the solution operator, which is subsequently applied to evaluate solutions via numerical integration. Unlike recent learning-based solution operators, which often struggle to generalize to unseen source or boundary functions, our framework is, by design, agnostic to the specific functions used during training, enabling robust and efficient generalization. In the steady-state thermal analysis of mechanical part geometries from the MCB dataset, Neural Green’s Function outperforms state-of-the-art neural operators, achieving an average error reduction of 13.9% across five shape categories, while being up to 350 times faster than a numerical solver that requires computationally expensive meshing.

This paper presents a novel problem, interactive anomaly detection (AD) for articulated objects, and introduces a tailored solution that detects functional anomalies by integrating vision, interaction, and anticipation. Unlike traditional AD methods that rely on passive visual observations, our approach actively manipulates objects to reveal anomalies that would otherwise remain hidden. Our method learns to generate a sequence of actions to interact exclusively with normal objects and to anticipate the resulting normal motion. During inference, the model applies predicted actions to the object and compares the observed motion with the anticipated motion to detect anomalies. Additionally, we introduce a new benchmark, PartNet-IAD, for interactive AD, which includes articulated objects with realistic functional anomalies. Experiments show strong generalization to detect anomalies in both seen and unseen object categories. Code and dataset will be released.

It has been shown that the chain of thought (CoT) can enhance the power of LLMs to simulate a Turing machine or an algorithm, and in particular its mathematical reasoning ability. The memorization capability of LLMs is an important aspect of their expressive ability, which offers valuable insight into designing models with enhanced generalization potential. Currently, the optimal memorization capacities of transformers have been established for both the general dataset and the dataset that satisfies a specific separability condition. However, the question of whether the CoT can improve the memorization capability of LLMs remains unexamined. To fill this gap, we establish the memorization capability for fixed-precision autoregressive transformers with or without CoT. Precisely, we first give the necessary and sufficient conditions for transformers to memorize a finite language and then provide the upper and lower bounds for the number of parameters of the memorization transformers. Our result indicates that the classes of languages that can be memorized by transformers with or without CoT do not contain each other, and the same number of parameters is needed for transformers with or without CoT to memorize, implying that CoT does not enhance a transformer’s memorization power significantly. We further show that CoT can not help transformers to memory certain infinite languages.

Ensuring fairness in machine learning models is a critical challenge. Existing debiasing methods often compromise performance, rely on static correction strategies, and struggle with data sparsity, particularly within minority groups. Furthermore, their utilization of sensitive attributes is often suboptimal, either depending excessively on complete attribute labeling or disregarding these attributes entirely. To overcome these limitations, we propose FairNet, a novel framework for dynamic, instance-level fairness correction. FairNet integrates a bias detector with conditional low-rank adaptation (LoRA), which enables selective activation of the fairness correction mechanism exclusively for instances identified as biased, and thereby preserve performance on unbiased instances. A key contribution is a new contrastive loss function for training the LoRA module, specifically designed to minimize intra-class representation disparities across different sensitive groups and effectively address underfitting in minority groups. The FairNet framework can flexibly handle scenarios with complete, partial, or entirely absent sensitive attribute labels. Theoretical analysis confirms that, under moderate TPR/FPR for the bias detector, FairNet can enhance the performance of the worst group without diminishing overall model performance, and potentially yield slight performance improvements. Comprehensive empirical evaluations across diverse vision and language benchmarks validate the effectiveness of FairNet. Code is available at \url{https://github.com/SongqiZhou/FairNet}.

Multimodal recommendation aims to integrate collaborative signals with heterogeneous content such as visual and textual information, but remains challenged by modality-specific noise, semantic inconsistency, and unstable propagation over user–item graphs. These issues are often exacerbated by naive fusion or shallow modeling strategies, leading to degraded generalization and poor robustness. While recent work has explored the frequency domain as a lens to separate stable from noisy signals, most methods rely on static filtering or reweighting, lacking the ability to reason over spectral structure or adapt to modality-specific reliability. To address these challenges, we propose a Structured Spectral Reasoning (SSR) framework for frequency-aware multimodal recommendation. Our method follows a four-stage pipeline: (i) Decompose graph-based multimodal signals into spectral bands via graph-guided transformations to isolate semantic granularity; (ii) Modulate band-level reliability with spectral band masking, a training-time masking with prediction-consistency objective that suppresses brittle frequency components; (iii) Fuse complementary frequency cues using hyperspectral reasoning with low-rank cross-band interaction; and (iv) Align modality-specific spectral features via contrastive regularization to promote semantic and structural consistency. Experiments on three real-world benchmarks show consistent gains over strong baselines, particularly under sparse and cold-start settings. Additional analyses indicate that structured spectral modeling improves robustness and provides clearer diagnostics of how different bands contribute to performance.

The capabilities of large language models (LLMs) significantly depend on training data drawn from various domains. Optimizing domain-specific mixture ratios can be modeled as a bi-level optimization problem, which we simplify into a single-level penalized form and solve with twin networks: a proxy model trained on primary data and a dynamically updated reference model trained with additional data. Our proposed method, Twin Networks for bi-level DatA mixturE optiMization (TANDEM), measures the data efficacy through the difference between the twin models and up-weights domains that benefit more from the additional data. TANDEM provides theoretical guarantees and wider applicability, compared to prior approaches. Furthermore, our bi-level perspective suggests new settings to study domain reweighting such as data-restricted scenarios and supervised fine-tuning, where optimized mixture ratios significantly improve the performance. Extensive experiments validate TANDEM's effectiveness in all scenarios.

Generating realistic graphs faces challenges in estimating accurate distribution of graphs in an embedding space while preserving structural characteristics. However, existing graph generation methods primarily focus on approximating the joint distribution of nodes and edges, often overlooking topological properties such as connected components and loops, hindering accurate representation of global structures. To address this issue, we propose a Topology-Aware diffusion-based Graph Generation (TAGG), which aims to sample synthetic graphs that closely resemble the structural characteristics of the original graph based on persistent homology. Specifically, we suggest two core components: 1) Persistence Diagram Matching (PDM) loss which ensures high topological fidelity of generated graphs, and 2) topology-aware attention module (TAM) which induces the denoising network to capture the homological characteristics of the original graphs. Extensive experiments on conventional graph benchmarks demonstrate the effectiveness of our approach demonstrating high generation performance across various metrics, while achieving closer alignment with the distribution of topological features observed in the original graphs. Furthermore, application to real brain network data showcases its potential for complex and real graph applications.

Heterophilous graphs, where dissimilar nodes tend to connect, pose a challenge for graph neural networks (GNNs). Increasing the GNN depth can expand the scope (i.e., receptive field), potentially finding homophily from the higher-order neighborhoods. However, GNNs suffer from performance degradation as depth increases. Despite having better expressivity, state-of-the-art deeper GNNs achieve only marginal improvements compared to their shallow variants. Through theoretical and empirical analysis, we systematically demonstrate a shift in GNN generalization preferences across nodes with different homophily levels as depth increases. This creates a disparity in generalization patterns between GNN models with varying depth. Based on these findings, we propose to improve deeper GNN generalization while maintaining high expressivity by Mixture of scope experts at test (Moscat). Experimental results show that Moscat works flexibly with various GNN architectures across a wide range of datasets while significantly improving accuracy.