NeurIPS 2025 论文列表

We present *Plenodium* (*plenoptic medium*), an effective and efficient 3D representation framework capable of jointly modeling both objects and the participating medium. In contrast to existing medium representations that rely solely on view-dependent modeling, our novel plenoptic medium representation incorporates both directional and positional information through spherical harmonics encoding, enabling highly accurate underwater scene reconstruction. To address the initialization challenge in degraded underwater environments, we propose the pseudo-depth Gaussian complementation to augment COLMAP-derived point clouds with robust depth priors. In addition, a depth ranking regularized loss is developed to optimize the geometry of the scene and improve the ordinal consistency of the depth maps. Extensive experiments on real-world underwater datasets demonstrate that our method achieves significant improvements in 3D reconstruction. Furthermore, we construct a simulated dataset with GT and the controllable scattering medium to demonstrate the restoration capability of our method in underwater scenarios.

Post-training compression has been a widely employed approach to scale down large language model (LLM) and facilitate efficient inference. In various proposed compression methods, including pruning and quantization, calibration data plays a vital role by informing the weight importance and activation dynamic ranges. However, how calibration data impacts the LLM capability after compression is less explored. Few of the existing works, though recognizing the significance of this study, only investigate the language modeling or commonsense reasoning performance degradation from limited angles, like the data sources or sample amounts. More systematic research is still needed to examine the impacts on different LLM capabilities in terms of compositional properties and domain correspondence of calibration data. In this work, we aim at bridging this gap and further analyze underlying influencing mechanisms from the activation pattern perspective. Especially, we explore the calibration data's impacts on high-level complex reasoning capabilities, like math problem solving and code generation. Delving into the underlying mechanism, we find that the representativeness and diversity in activation space more fundamentally determine the quality of calibration data. Finally, we propose a calibration data curation framework based on such observations and analysis, enhancing the performance of existing post-training compression methods on preserving critical LLM capabilities. Our code is provided in [Link](https://github.com/BokwaiHo/COLA.git).

This work tackles the fundamental challenges in Federated Learning (FL) posed by arbitrary client participation and data heterogeneity, prevalent characteristics in practical FL settings. It is well-established that popular FedAvg-style algorithms struggle with exact convergence and can suffer from slow convergence rates since a decaying learning rate is required to mitigate these scenarios. To address these issues, we introduce the concept of stochastic matrix and the corresponding time-varying graphs as a novel modeling tool to accurately capture the dynamics of arbitrary client participation and the local update procedure. Leveraging this approach, we offer a fresh perspective on designing FL algorithms, provide a rigorous quantitative analysis of the limitations inherent in the FedAvg algorithm, and present FOCUS, Federated Optimization with Exact Convergence via Push-pull Strategy, a provably convergent algorithm designed to effectively overcome the previously mentioned two challenges. More specifically, we provide a rigorous proof demonstrating that FOCUS achieves exact convergence with a linear rate regardless of the arbitrary client participation, establishing it as the first work to demonstrate this significant result.

Large language models (LLMs) typically require fine-tuning for domain-specific tasks, and LoRA offers a computationally efficient approach by training low-rank adaptors. LoRA is also communication-efficient for federated LLMs when multiple users collaboratively fine-tune a global LLM model without sharing their proprietary raw data. However, even the transmission of local adaptors between a server and clients risks serious privacy leakage. Applying differential privacy (DP) to federated LoRA encounters a dilemma: adding noise to both adaptors amplifies synthetic noise on the model, while fixing one adaptor impairs the learnability of fine-tuning. In this paper, we propose FedASK (Differentially Private Federated Low Rank Adaptation with Double SKetching) , a novel federated LoRA framework to enable effective updating of both low-rank adaptor matrices with robust differential privacy. Inspired by randomized SVD, our key idea is a two-stage sketching pipeline. This pipeline first aggregates carefully sketched, privacy-preserving local updates, and then reconstructs the global matrices on the server to facilitate effective updating of both adaptors. We theoretically prove FedASK's differential privacy guarantee and its exact aggregation property. Comprehensive experiments demonstrate that FedASK consistently outperforms baseline methods across a variety of privacy settings and data distributions.

Despite Large Language Models' remarkable capabilities, understanding their internal representations remains challenging. Mechanistic interpretability tools such as sparse autoencoders (SAEs) were developed to extract interpretable features from LLMs but lack temporal dependency modeling, instantaneous relation representation, and more importantly theoretical guarantees—undermining both the theoretical foundations and the practical confidence necessary for subsequent analyses. While causal representation learning (CRL) offers theoretically-grounded approaches for uncovering latent concepts, existing methods cannot scale to LLMs' rich conceptual space due to inefficient computation. To bridge the gap, we introduce an identifiable temporal causal representation learning framework specifically designed for LLMs' high-dimensional concept space, capturing both time-delayed and instantaneous causal relations. Our approach provides theoretical guarantees and demonstrates efficacy on synthetic datasets scaled to match real-world complexity. By extending SAE techniques with our temporal causal framework, we successfully discover meaningful concept relationships in LLM activations. Our findings show that modeling both temporal and instantaneous conceptual relationships advances the interpretability of LLMs.

Key-Value (KV) cache eviction---which retains the KV pairs of the most important tokens while discarding less important ones---is a critical technique for optimizing both memory usage and inference latency in large language models (LLMs). However, existing approaches often rely on simple heuristics---such as attention weights---to measure token importance, overlooking the spatial relationships between token value states in the vector space. This often leads to suboptimal token selections and thus performance degradation. To tackle this problem, we propose a novel method, namely **AnDPro** (**An**chor **D**irection **Pro**jection), which introduces a projection-based scoring function to more accurately measure token importance. Specifically, AnDPro operates in the space of value vectors and leverages the projections of these vectors onto an *``Anchor Direction''*---the direction of the pre-eviction output---to measure token importance and guide more accurate token selection. Experiments on $16$ datasets from the LongBench benchmark demonstrate that AnDPro can maintain $96.07\\%$ of the full cache accuracy using only $3.44\\%$ KV cache budget, reducing KV cache budget size by $46.0\\%$ without compromising quality compared to previous state-of-the-arts.

Modern large-language models often face communication bottlenecks on current hardware rather than computational limitations. *Multi-head latent attention (MLA)* addresses this by compressing the key-value cache using low-rank matrices, while the Absorb operation prevents the KV cache from reverting to its original size, significantly boosting both training and inference speed. Despite the success of DeepSeek V2/V3/R1, most model providers have heavily invested in optimizing GQA-based models and, therefore, lack strong incentives to retrain MLA-based models from scratch. This paper demonstrates that MLA provides superior expressive power compared to GQA with the same KV cache overhead, thereby offering a rationale for transitioning from GQA to MLA. In addition, we introduce TransMLA, a framework that seamlessly converts any GQA-based pre-trained model (e.g., LLaMA, Qwen, Gemma, Mistral/Mixtral) into an MLA-based model. For the first time, our method enables *direct conversion of these models into a format compatible with DeepSeek's codebase*, allowing them to fully leverage the existing, highly-optimized support for the DeepSeek architecture within inference engines like vLLM and SGlang. By compressing 93\% of the KV cache in LLaMA-2-7B, we achieve a **10x speedup** with an 8K context length while maintaining meaningful output. Moreover, the model requires only **6B tokens** for fine-tuning to recover comparable performance across multiple benchmarks. TransMLA provides a practical path for migrating GQA-based models to the MLA structure, and when combined with DeepSeek’s advanced optimizations—such as FP8 quantization and Multi-Token Prediction—further inference acceleration can be achieved.

Invisible Image Watermarking is crucial for ensuring content provenance and accountability in generative AI. While Gen-AI providers are increasingly integrating invisible watermarking systems, the robustness of these schemes against forgery attacks remains poorly characterized. This is critical, as forging traceable watermarks onto illicit content leads to false attribution, potentially harming the reputation and legal standing of Gen-AI service providers who are not responsible for the content. In this work, we propose WMCopier, an effective watermark forgery attack that operates without requiring any prior knowledge of or access to the target watermarking algorithm. Our approach first models the target watermark distribution using an unconditional diffusion model, and then seamlessly embeds the target watermark into a non-watermarked image via a shallow inversion process. We also incorporate an iterative optimization procedure that refines the reconstructed image to further trade off the fidelity and forgery efficiency. Experimental results demonstrate that WMCopier effectively deceives both open-source and closed-source watermark systems (e.g., Amazon’s system), achieving a significantly higher success rate than existing methods. Additionally, we evaluate the robustness of forged samples and discuss the potential defense against our attack. Code is available at: https://github.com/holdrain/WMCopier.

Robust Federated Graph Learning (FGL) provides an effective decentralized framework for training Graph Neural Networks (GNNs) in noisy-label environments. However, the subtlety of noise during training presents formidable obstacles for developing robust FGL systems. Previous robust FL approaches neither adequately constrain edge-mediated error propagation nor account for intra-class topological differences. At the client level, we innovatively demonstrate that hyperspherical embedding can effectively capture graph structures in a fine-grained manner. Correspondingly, our method effectively addresses the aforementioned issues through fine-grained hypersphere alignment. Moreover, we uncover undetected noise arising from localized perspective constraints and propose the geometric-aware hyperspherical purification module at the server level. Combining both level strategies, we present our robust FGL framework,**HYPERION**, which operates all components within a unified hyperspherical space. **HYPERION** demonstrates remarkable robustness across multiple datasets, for instance, achieving a 29.7\% $\uparrow$ F1-macro score with 50\%-pair noise on Cora. The code is available for anonymous access at \url{https://anonymous.4open.science/r/Hyperion-NeurIPS/}.

One of the chronic problems of deep-learning models is shortcut learning. In a case where the majority of training data are dominated by a certain feature, neural networks prefer to learn such a feature even if the feature is not generalizable outside the training set. Based on the framework of Neural Tangent Kernel (NTK), we analyzed the case of linear neural networks to derive some important properties of shortcut learning. We defined a “feature” of a neural network as an eigenfunction of NTK. Then, we found that shortcut features correspond to features with larger eigenvalues when the shortcuts stem from the imbalanced number of samples in the clustered distribution. We also showed that the features with larger eigenvalues still have a large influence on the neural network output even after training, due to data variances in the clusters. Such a preference for certain features remains even when a margin of a neural network output is controlled, which shows that the max-margin bias is not the only major reason for shortcut learning. These properties of linear neural networks are empirically extended for more complex neural networks as a two-layer ReLU FC network and a ResNet-18.

Machine unlearning updates machine learning models to remove information from specific training data samples, complying with data protection regulations that allow individuals to request the removal of their personal data. Despite the recent development of numerous unlearning algorithms, reliable evaluation of these algorithms remains an open research question. In this work, we focus on membership inference attack (MIA) based evaluation, one of the most common approaches for evaluating unlearning algorithms, and address various pitfalls of existing evaluation metrics that lack theoretical understanding and reliability. Specifically, by modeling the proposed evaluation process as a cryptographic game between unlearning algorithms and MIA adversaries, the naturally-induced evaluation metric measures the data removal efficacy of unlearning algorithms and enjoys provable guarantees that existing evaluation metrics fail to satisfy. Furthermore, we propose a practical and efficient approximation of the induced evaluation metric and demonstrate its effectiveness through both theoretical analysis and empirical experiments. Overall, this work presents a novel and reliable approach to empirically evaluating unlearning algorithms, paving the way for the development of more effective unlearning techniques.

We introduce Linearly Constrained Diffusion Implicit Models (CDIM), a fast and accurate approach to solving noisy linear inverse problems using diffusion models. Traditional diffusion-based inverse methods rely on numerous projection steps to enforce measurement consistency in addition to unconditional denoising steps. CDIM achieves a 10–50× reduction in projection steps by dynamically adjusting the number and size of projection steps to align a residual measurement energy with its theoretical distribution under the forward diffusion process. This adaptive alignment preserves measurement consistency while substantially accelerating constrained inference. For noise-free linear inverse problems, CDIM exactly satisfies the measurement constraints with few projection steps, even when existing methods fail. We demonstrate CDIM’s effectiveness across a range of applications, including super-resolution, denoising, inpainting, deblurring, and 3D point cloud reprojection.

We propose *Joint Moment Estimation* (JME), a method for continually and privately estimating both the first and second moments of a data stream with reduced noise compared to naive approaches. JME supports the *matrix mechanism* and exploits a joint sensitivity analysis to identify a privacy regime in which the second-moment estimation incurs no additional privacy cost, thereby improving accuracy while maintaining privacy. We demonstrate JME’s effectiveness in two applications: estimating the running mean and covariance matrix for Gaussian density estimation and model training with DP-Adam.

This paper investigates approximation-theoretic aspects of the in-context learning capability of the transformers in representing a family of noisy linear dynamical systems. Our first theoretical result establishes an upper bound on the approximation error of multi-layer transformers with respect to an $L^2$-testing loss uniformly defined across tasks. This result demonstrates that transformers with logarithmic depth can achieve error bounds comparable with those of the least-squares estimator. In contrast, our second result establishes a non-diminishing lower bound on the approximation error for a class of single-layer linear transformers, which suggests a depth-separation phenomenon for transformers in the in-context learning of dynamical systems. Moreover, this second result uncovers a critical distinction in the approximation power of single-layer linear transformers when learning from IID versus non-IID data.

Virtual screening (VS) is a critical component of modern drug discovery, yet most existing methods—whether physics-based or deep learning-based—are developed around *holo* protein structures with known ligand-bound pockets. Consequently, their performance degrades significantly on *apo* or predicted structures such as those from AlphaFold2, which are more representative of real-world early-stage drug discovery, where pocket information is often missing. In this paper, we introduce an alignment-and-aggregation framework to enable accurate virtual screening under structural uncertainty. Our method comprises two core components: (1) a tri-modal contrastive learning module that aligns representations of the ligand, the *holo* pocket, and cavities detected from structures, thereby enhancing robustness to pocket localization error; and (2) a cross-attention based adapter for dynamically aggregating candidate binding sites, enabling the model to learn from activity data even without precise pocket annotations. We evaluated our method on a newly curated benchmark of *apo* structures, where it significantly outperforms state-of-the-art methods in blind apo setting, improving the early enrichment factor (EF1\%) from 11.75 to 37.19. Notably, it also maintains strong performance on *holo* structures. These results demonstrate the promise of our approach in advancing first-in-class drug discovery, particularly in scenarios lacking experimentally resolved protein-ligand complexes. Our implementation is publicly available at [https://github.com/Wiley-Z/AANet](https://github.com/Wiley-Z/AANet).

This work explores enabling Chain-of-Thought (CoT) reasoning to link visual cues across multiple images. A straightforward solution is to adapt rule-based reinforcement learning for Vision-Language Models (VLMs). However, such methods typically rely on manually curated question-answer pairs, which can be particularly challenging when dealing with fine-grained visual details and complex logic across images. Inspired by self-supervised visual representation learning, we observe that images contain inherent constraints that can serve as supervision. Based on this insight, we construct image triplets comprising two augmented views of the same image and a third, similar but distinct image. During training, the model is prompted to generate a reasoning process to compare these images (i.e., determine same or different). Then we optimize the model with rule-based reinforcement learning. Due to the high visual similarity and the presence of augmentations, the model must attend to subtle visual cues and perform logical reasoning to succeed. Experimental results demonstrate that, although trained solely on visual comparison tasks, the learned reasoning ability generalizes effectively to a wide range of questions. Without relying on any human-annotated question-answer pairs, our method achieves significant improvements on multi-image reasoning benchmarks and shows strong performance on general vision tasks.

This paper addresses the covariate shift problem in the context of nonparametric regression within reproducing kernel Hilbert spaces (RKHSs). Covariate shift arises in supervised learning when the input distributions of the training and test data differ, presenting additional challenges for learning. Although kernel methods have optimal statistical properties, their high computational demands in terms of time and, particularly, memory, limit their scalability to large datasets. To address this limitation, the main focus of this paper is to explore the trade-off between computational efficiency and statistical accuracy under covariate shift. We investigate the use of random projections where the hypothesis space consists of a random subspace within a given RKHS. Our results show that, even in the presence of covariate shift, significant computational savings can be achieved without compromising learning performance.

Recent deep reinforcement learning methods have achieved remarkable success in solving multi-objective combinatorial optimization problems (MOCOPs) by decomposing them into multiple subproblems, each associated with a specific weight vector. However, these methods typically treat all subproblems equally and solve them using a single model, hindering the effective exploration of the solution space and thus leading to suboptimal performance. To overcome the limitation, we propose POCCO, a novel plug-and-play framework that enables adaptive selection of model structures for subproblems, which are subsequently optimized based on preference signals rather than explicit reward values. Specifically, we design a conditional computation block that routes subproblems to specialized neural architectures. Moreover, we propose a preference-driven optimization algorithm that learns pairwise preferences between winning and losing solutions. We evaluate the efficacy and versatility of POCCO by applying it to two state-of-the-art neural methods for MOCOPs. Experimental results across four classic MOCOP benchmarks demonstrate its significant superiority and strong generalization.

Aligning large language models with pointwise absolute rewards has so far required online, on-policy algorithms such as PPO and GRPO. In contrast, simpler methods that can leverage offline or off-policy data, such as DPO and REBEL, are limited to learning from preference pairs or relative signals. To bridge this gap, we introduce Quantile Reward Policy Optimization (QRPO), which learns from pointwise absolute rewards while preserving the simplicity and offline applicability of DPO-like methods. QRPO uses quantile rewards to enable regression to the closed-form solution of the KL-regularized RL objective. This reward yields an analytically tractable partition function, removing the need for relative signals to cancel this term. Moreover, QRPO scales with increased compute to estimate quantile rewards, opening a new dimension for pre-computation scaling. Empirically, QRPO consistently achieves top performance on chat and coding evaluations—reward model scores, AlpacaEval 2, and LeetCode—compared to DPO, REBEL, and SimPO across diverse datasets and 8B-scale models. Finally, we find that training with robust rewards instead of converting them to preferences induces less length bias.