NeurIPS 2025 论文列表

We present the design and implementation of a new lifetime-aware tensor offloading framework for GPU memory expansion using low-cost PCIe-based solid-state drives (SSDs). Our framework, TERAIO, is developed explicitly for large language model (LLM) training with multiple GPUs and multiple SSDs. Its design is driven by our observation that the active tensors take only a small fraction (1.7% on average) of allocated GPU memory in each LLM training iteration, the inactive tensors are usually large and will not be used for a long period of time, creating ample opportunities for offloading/prefetching tensors to/from slow SSDs without stalling the GPU training process. TERAIO accurately estimates the lifetime (active period of time in GPU memory) of each tensor with the profiling of the first few iterations in the training process. With the tensor lifetime analysis, TERAIO will generate an optimized tensor offloading/prefetching plan and integrate it into the compiled LLM program via PyTorch. TERAIO has a runtime tensor migration engine to execute the offloading/prefetching plan via GPUDirect storage, which allows direct tensor migration between GPUs and SSDs for alleviating the CPU bottleneck and maximizing the SSD bandwidth utilization. In comparison with state-of-the-art studies such as ZeRO-Offload and ZeRO-Infinity, we show that TERAIO improves the training performance of various LLMs by 1.47× on average, and achieves 80.7% of the ideal performance assuming unlimited GPU memory.

Machine learning solutions are rapidly adopted to enable a variety of key use cases, from conversational AI assistants to scientific discovery. As the adoption of machine learning models becomes increasingly prevalent, the associated lifecycle carbon footprint is expected to increase, including both *operational carbon* from training and inference and *embodied carbon* from AI hardware manufacturing. We introduce CATransformers, the first carbon-aware co-optimization framework for Transformer-based models and hardware accelerators. By integrating both operational and embodied carbon into early-stage design space exploration, CATransformers enables sustainability-driven model architecture and hardware accelerator co-design that reveals fundamentally different trade-offs than latency- or energy-centric approaches. Evaluated across a range of Transformer models, CATransformers consistently demonstrates the potential to reduce total carbon emissions --by up to 30\% -- while maintaining accuracy and latency. We further highlight its extensibility through a focused case study on multi-modal models. Our results emphasize the need for holistic optimization methods that prioritize carbon efficiency without compromising model capability and execution time performance. The source code of CATransformers is available at https://github.com/facebookresearch/CATransformers.

Label prototype learning has emerged as an effective paradigm in Partial Multi-Label Learning (PML), providing a distinctive framework for modeling structured representations of label semantics while naturally filtering noise through prototype-based label confidence estimation. However, existing prototype-based methods face a critical limitation: class prototypes are the biased estimates due to noisy candidate labels, particularly when positive samples are scarce. To this end, we first propose a mutually class prototype alignment strategy bypassing noise interference by introducing two different transformation matrices, which makes the class prototypes learned by the fuzzy clustering and candidate label set mutually alignment for correcting themselves. Such alignment is also passed on to the fuzzy memberships label in turn. In addition, to eliminate noise interference in the candidate label set during the classifier learning, we use the learned permutation matrix to transform the fuzzy memberships label for learning a label reliability indicator matrix accompanied by the candidate label set. This makes the label reliability indicator matrix absolutely prevent the occurrence of numerical values located in non-label and simultaneously eliminate the introduction of incorrect label as much as possible. The resulting indicator matrix guides a robust multi-label classifier training process, jointly optimizing label confidence and classifier parameters. Extensive experiments demonstrate that our proposed model exhibits significant performance advantages over state-of-the-art PML approaches.

Understanding the dynamics of optimization algorithms in deep learning has become increasingly critical, especially as models grow in scale and complexity. Despite the empirical success of stochastic gradient descent (SGD) and its variants in finding solutions that generalize well, the precise mechanisms underlying this generalization remain poorly understood. A particularly intriguing aspect of this phenomenon is the bias of optimization algorithms towards certain types of minima—often flatter or simpler—especially in overparameterized regimes. While prior works have associated flatness of the loss landscape with better generalization, tools to mechanistically connect data, optimization algorithms, and the nature of the resulting minima are still limited. For instance, methods like Sharpness-Aware Minimization (SAM) have shown practical gains by explicitly promoting flatness, but lack a unified theoretical framework explaining their influence across different data structures and model architectures. In this work, we introduce a comprehensive linear stability analysis framework to dissect the behavior of optimization algorithms—SGD, random perturbations, and SAM—in neural networks, focusing particularly on two-layer ReLU models. Our approach is built upon a novel coherence measure that captures the interaction between data geometry and gradient similarity, providing new insights into why and how certain solutions are favored.

The very challenging task of learning solution operators of PDEs on arbitrary domains accurately and efficiently is of vital importance to engineering and industrial simulations. Despite the existence of many operator learning algorithms to approximate such PDEs, we find that accurate models are not necessarily computationally efficient and vice versa. We address this issue by proposing a geometry aware operator transformer (GAOT) for learning PDEs on arbitrary domains. GAOT combines novel multiscale attentional graph neural operator encoders and decoders, together with geometry embeddings and (vision) transformer processors to accurately map information about the domain and the inputs into a robust approximation of the PDE solution. Multiple innovations in the implementation of GAOT also ensure computational efficiency and scalability. We demonstrate this significant gain in both accuracy and efficiency of GAOT over several baselines on a large number of learning tasks from a diverse set of PDEs, including achieving state of the art performance on three large scale three-dimensional industrial CFD datasets. Our project page for accessing the source code is available at https://camlab-ethz.github.io/GAOT.

Listwise reranking with large language models (LLMs) enhances top-ranked results in retrieval-based applications. Due to the limit in context size and high inference cost of long context, reranking is typically performed over a fixed size of small subsets, with the final ranking aggregated from these partial results. This fixed computation disregards query difficulty and document distribution, leading to inefficiencies. We propose AcuRank, an adaptive reranking framework that dynamically adjusts both the amount and target of computation based on uncertainty estimates over document relevance. Using a Bayesian TrueSkill model, we iteratively refine relevance estimates until reaching sufficient confidence levels, and our explicit modeling of ranking uncertainty enables principled control over reranking behavior and avoids unnecessary updates to confident predictions. Results on the TREC-DL and BEIR benchmarks show that our method consistently achieves a superior accuracy–efficiency trade-off and scales better with compute than fixed-computation baselines. These results highlight the effectiveness and generalizability of our method across diverse retrieval tasks and LLM-based reranking models.

Time series forecasting plays a pivotal role in various real-world applications and has attracted significant attention in recent decades. While recent methods have achieved remarkable accuracy by incorporating advanced inductive biases and training strategies, we observe that instance-level variations remain a significant challenge. These variations—stemming from distribution shifts, missing data, and long-tail patterns—often lead to suboptimal forecasts for specific instances, even when overall performance appears strong. To address this issue, we propose a model-agnostic framework, PIR, designed to enhance forecasting performance through Post-forecasting Identification and Revision. Specifically, PIR first identifies biased forecast instances by estimating their predictive accuracy. Based on this, the framework revises the forecasts using contextual information, including covariates and historical time series, from both local and global perspectives in a post-processing fashion. Extensive experiments on real-world datasets with mainstream forecasting models demonstrate that PIR effectively mitigates instance-level errors and significantly improves forecasting reliability.

Heterogeneous federated learning enables collaborative training across clients under dual heterogeneity of models and data, posing challenges for effective knowledge transfer. Federated mutual learning employs proxy models to bridge cross-model knowledge exchange; however, existing methods remain limited to direct alignment between the outputs of private and proxy models, ignoring the deep discrepancies in representation and decision spaces between them. Such cognitive biases cause knowledge to be transferred only at shallow levels and trigger performance bottlenecks. To address this, this paper proposes FedKWAZ to identify and exploit Knowledge Weak-Aware Zones (KWAZ)—spatial zones of deep knowledge misalignment between private and proxy models, further refined into Semantic Weak-Aware Zones and Decision Weak-Aware Zones, which characterize cognitive misalignments in representation and decision spaces as focal targets for enhanced bidirectional distillation. FedKWAZ designs a Hierarchical Adaptive Patch Mixing (HAPM) mechanism to generate multiple mixed samples and employs a Knowledge Discrepancy Perceptron (KDP) to select the samples exhibiting the largest representation and decision discrepancies, thereby mining critical KWAZ. These modules are integrated into a two-stage mutual learning framework, achieving global class-level representation-decision consistency alignment and local KWAZ-guided refinement, structurally bridging cognitive biases across heterogeneous mutual learning models. Experimental results on multiple datasets and model configurations demonstrate the superior performance of FedKWAZ.

In-context learning (ICL), a nonparametric learning method based on the knowledge of demonstration sets, has become a de facto standard for large language models (LLMs). The primary goal of ICL is to select valuable demonstration sets to enhance the performance of LLMs. Traditional ICL methods choose demonstration sets that share similar features with a given query. However, we have found that the performance of these traditional ICL approaches is limited on out-of-distribution (OOD) datasets, where the demonstration set and the query originate from different distributions. To ensure robust performance in OOD datasets, it is essential to learn causal representations that remain invariant between the source and target datasets. Inspired by causal representation learning, we propose causal-aware in-context learning (CCL). CCL captures the causal representations of a given dataset and selects demonstration sets that share similar causal features with the query. To achieve this, CCL employs a novel VAE-based causal representation learning technique. We demonstrate that CCL improves the OOD generalization performance of LLMs both theoretically and empirically. Code is available at: \url{https://github.com/MLAI-Yonsei/causal-context-learning}

Novel view synthesis from monocular videos of dynamic scenes with unknown camera poses remains a fundamental challenge in computer vision and graphics. While recent advances in 3D representations such as Neural Radiance Fields (NeRF) and 3D Gaussian Splatting (3DGS) have shown promising results for static scenes, they struggle with dynamic content and typically rely on pre-computed camera poses. We present 4D3R, a pose-free dynamic neural rendering framework that decouples static and dynamic components through a two-stage approach. Our method first leverages 3D foundational models for initial pose and geometry estimation, followed by motion-aware refinement. 4D3R introduces two key technical innovations: (1) a motion-aware bundle adjustment (MA-BA) module that combines transformer-based learned priors with SAM2 for robust dynamic object segmentation, enabling more accurate camera pose refinement; and (2) an efficient Motion-Aware Gaussian Splatting (MA-GS) representation that uses control points with a deformation field MLP and linear blend skinning to model dynamic motion, significantly reducing computational cost while maintaining high-quality reconstruction. Extensive experiments on real-world dynamic datasets demonstrate that our approach achieves up to 1.8dB PSNR improvement over state-of-the-art methods, particularly in challenging scenarios with large dynamic objects, while reducing computational requirements by 5× compared to previous dynamic scene representations.

Graph anomaly detection (GAD) is widely prevalent in scenarios such as financial fraud detection, anti-money laundering, and social bot detection. However, structural distribution shifts are commonly observed in real-world GAD data due to selection bias, resulting in reduced homophily. Existing GAD methods tend to rely on homophilic shortcuts when trained on high-homophily structures, limiting their ability to generalize well to data with low homophily under structural distribution shifts. In this study, we propose to handle structural distribution shifts by generating novel environments characterized by diverse homophilic structures and utilizing invariant patterns, i.e., features and structures with the capability of stable prediction across structural distribution shifts, which face two challenges: (1) How to discover invariant patterns from entangled features and structures, as structures are sensitive to varying homophilic distributions. (2) How to systematically construct new environments with diverse homophilic structures. To address these challenges, we propose the Ego-Neighborhood Disentangled Encoder with Homophily-aware Environment Mixup (HEM), which effectively handles structural distribution shifts in GAD by discovering invariant patterns. Specifically, we first propose an ego-neighborhood disentangled encoder to decouple the learning of feature embeddings and structural embeddings, which facilitates subsequent improvements in the invariance of structural embeddings for prediction. Next, we introduce a homophily-aware environment mixup that dynamically adjusts edge weights through adversarial learning, effectively generating environments with diverse structural distributions. Finally, we iteratively train the classifier and environment mixup via adversarial training, simultaneously improving the diversity of constructed environments and discovering invariant patterns under structural distribution shifts. Extensive experiments on real-world datasets demonstrate that our method outperforms existing baselines and achieves state-of-the-art performance under structural distribution shift conditions.

Multimodal molecular models often suffer from 3D conformer unreliability and modality collapse, limiting their robustness and generalization. We propose MuMo, a structured multimodal fusion framework that addresses these challenges in molecular representation through two key strategies. To reduce the instability of conformer-dependent fusion, we design a Structured Fusion Pipeline (SFP) that combines 2D topology and 3D geometry into a unified and stable structural prior. To mitigate modality collapse caused by naive fusion, we introduce a Progressive Injection (PI) mechanism that asymmetrically integrates this prior into the sequence stream, preserving modality-specific modeling while enabling cross-modal enrichment. Built on a state space backbone, MuMo supports long-range dependency modeling and robust information propagation. Across 29 benchmark tasks from Therapeutics Data Commons (TDC) and MoleculeNet, MuMo achieves an average improvement of 2.7% over the best-performing baseline on each task, ranking first on 22 of them, including a 27% improvement on the LD50 task. These results validate its robustness to 3D conformer noise and the effectiveness of multimodal fusion in molecular representation. The code is available at: github.com/selmiss/MuMo.

Spatial transcriptomics (ST) technologies provide gene expression measurements with spatial resolution, enabling the dissection of tissue structure and function. A fundamental challenge in ST analysis is clustering spatial spots into coherent functional regions. While existing models effectively integrate expression and spatial signals, they largely overlook sequence-level biological priors encoded in the DNA sequences of expressed genes. To bridge this gap, we propose SAINT (Sequence-Aware Integration for Nucleotide-informed Transcriptomics), a unified framework that augments spatial representation learning with nucleotide-derived features. We construct sequence-augmented datasets across 14 tissue sections from three widely used ST benchmarks (DLPFC, HBC, and MBA), retrieving reference DNA sequences for each expressed gene and encoding them using a pretrained Nucleotide Transformer. For each spot, gene-level embeddings are aggregated via expression-weighted and attention-based pooling, then fused with spatial-expression representations through a late fusion module. Extensive experiments demonstrate that SAINT consistently improves clustering performance across multiple datasets. Experiments validate the superiority, effectiveness, sensitivity, and transferability of our framework, confirming the complementary value of incorporating sequence-level priors into spatial transcriptomics clustering.

Spiking Neural Networks (SNNs), as a biologically plausible alternative to Artificial Neural Networks (ANNs), have demonstrated advantages in terms of energy efficiency, temporal processing, and biological plausibility. However, SNNs are highly sensitive to distribution shifts, which can significantly degrade their performance in real-world scenarios. Traditional test-time adaptation (TTA) methods designed for ANNs often fail to address the unique computational dynamics of SNNs, such as sparsity and temporal spiking behavior. To address these challenges, we propose SPike-Aware Consistency Enhancement (SPACE), the first source-free and single-instance TTA method specifically designed for SNNs. SPACE leverages the inherent spike dynamics of SNNs to maximize the consistency of spike-behavior-based local feature maps across augmented versions of a single test sample, enabling robust adaptation without requiring source data. We evaluate SPACE on multiple datasets. Furthermore, SPACE exhibits robust generalization across diverse network architectures, consistently enhancing the performance of SNNs on CNNs, Transformer, and ConvLSTM architectures. Experimental results show that SPACE outperforms state-of-the-art ANN methods while maintaining lower computational cost, highlighting its effectiveness and robustness for SNNs in real-world settings. The code will be available at https://github.com/ethanxyluo/SPACE.

Visual AutoRegressive (VAR) modeling employs a next-scale decoding paradigm that progresses from coarse structures to fine details. While enhancing fidelity and scalability, this approach challenges two fundamental assumptions of conventional dynamic inference: semantic stability (intermediate outputs approximating final results) and monotonic locality (smooth representation evolution across layers), which renders existing dynamic inference methods ineffective for VAR models. To address this challenge, we propose FreqExit, a unified training framework that enables dynamic inference in VAR without altering its architecture or compromising output quality. FreqExit is based on a key insight: high-frequency details are crucial for perceptual quality and tend to emerge only in later decoding stages. Leveraging this insight, we design targeted mechanisms that guide the model to learn more effectively through frequency-aware supervision. The proposed framework consists of three components: (1) a curriculum-based supervision strategy with progressive layer dropout and early exit loss; (2) a wavelet-domain high-frequency consistency loss that aligns spectral content across different generation steps; and (3) a lightweight self-supervised frequency-gated module that guides adaptive learning of both structural and detailed spectral components. On ImageNet 256×256, FreqExit achieves up to 2× speedup with only minor degradation, and delivers 1.3× acceleration without perceptible quality loss. This enables runtime-adaptive acceleration within a unified model, offering a favorable trade-off between efficiency and fidelity for for practical and flexible deployment.

Low-rank gradient-based optimization methods have significantly improved memory efficiency during the training of large language models (LLMs), enabling operations within constrained hardware without sacrificing performance. However, these methods primarily emphasize memory savings, often overlooking potential acceleration in convergence due to their reliance on standard isotropic steepest descent techniques, which can perform suboptimally in the highly anisotropic landscapes typical of deep networks, particularly LLMs. In this paper, we propose SUMO (Subspace-Aware Moment-Orthogonalization), an optimizer that employs exact singular value decomposition (SVD) for moment orthogonalization within a dynamically adapted low-dimensional subspace, enabling norm-inducing steepest descent optimization steps. By explicitly aligning optimization steps with the spectral characteristics of the loss landscape, SUMO effectively mitigates approximation errors associated with commonly used methods like Newton-Schulz orthogonalization approximation. We theoretically establish an upper bound on these approximation errors, proving their dependence on the condition numbers of moments, conditions we analytically demonstrate are encountered during LLM training. Furthermore, we both theoretically and empirically illustrate that exact orthogonalization via SVD substantially improves convergence rates while reducing overall complexity. Empirical evaluations confirm that SUMO accelerates convergence, enhances stability, improves performance, and reduces memory requirements by up to 20\% compared to state-of-the-art methods.

Dynamic coreset selection is a promising approach for improving the training efficiency of deep neural networks by periodically selecting a small subset of the most representative or informative samples, thereby avoiding the need to train on the entire dataset. However, it remains inherently challenging due not only to the complex interdependencies among samples and the evolving nature of model training, but also to a critical *coreset representativeness degradation issue* identified and explored in-depth in this paper, that is, the representativeness or information content of the coreset degrades over time as training progresses. Therefore, we argue that, in addition to designing accurate selection rules, it is equally important to endow the algorithms with the ability to assess the quality of the current coreset. Such awareness enables timely re-selection, mitigating the risk of overfitting to stale subsets—a limitation often overlooked by existing methods. To this end, this paper proposes an **E**fficient **R**epresentativeness-**A**ware **C**oreset **S**election method for deep neural networks, a lightweight framework that enables dynamic tracking and maintenance of coreset quality during training. While the ideal criterion—gradient discrepancy between the coreset and the full dataset—is computationally prohibitive, we introduce a scalable surrogate based on the signal-to-noise ratio (SNR) of gradients within the coreset, which is the main technical contribution of this paper and is also supported by our theoretical analysis. Intuitively, a decline in SNR indicates overfitting to the subset and declining representativeness. Leveraging this observation, our method triggers coreset updates without requiring costly Hessian or full-batch gradient computations, maintaining minimal computational overhead. Experiments on multiple datasets confirm the effectiveness of our approach. Notably, compared with existing gradient-based dynamic coreset selection baselines, our method achieves up to a 5.4\% improvement in test accuracy across multiple datasets.

This paper investigates the problem of Generalized Category Discovery (GCD). Given a partially labelled dataset, GCD aims to categorize all unlabelled images, regardless of whether they belong to known or unknown classes. Existing approaches typically depend on either single-level semantics or manually designed abstract hierarchies, which limit their generalizability and scalability. To address these limitations, we introduce a SEmantic-aware hierArchical Learning framework (SEAL), guided by naturally occurring and easily accessible hierarchical structures. Within SEAL, we propose a Hierarchical Semantic-Guided Soft Contrastive Learning approach that exploits hierarchical similarity to generate informative soft negatives, addressing the limitations of conventional contrastive losses that treat all negatives equally. Furthermore, a Cross-Granularity Consistency (CGC) module is designed to align the predictions from different levels of granularity. SEAL consistently achieves state-of-the-art performance on fine-grained benchmarks, including the SSB benchmark, Oxford-Pet, and the Herbarium19 dataset, and further demonstrates generalization on coarse-grained datasets. Project page: https://visual-ai.github.io/seal/

In this paper, we study the behavior of the Upper Confidence Bound-Variance (UCB-V) algorithm for the Multi-Armed Bandit (MAB) problems, a variant of the canonical Upper Confidence Bound (UCB) algorithm that incorporates variance estimates into its decision-making process. More precisely, we provide an asymptotic characterization of the arm-pulling rates for UCB-V, extending recent results for the canonical UCB in Kalvit and Zeevi (2021) and Khamaru and Zhang (2024). In an interesting contrast to the canonical UCB, our analysis reveals that the behavior of UCB-V can exhibit instability, meaning that the arm-pulling rates may not always be asymptotically deterministic. Besides the asymptotic characterization, we also provide non-asymptotic bounds for the arm-pulling rates in the high probability regime, offering insights into the regret analysis. As an application of this high probability result, we establish that UCB-V can achieve a more refined regret bound, previously unknown even for more complicate and advanced variance-aware online decision-making algorithms. A matching regret lower bound is also established, demonstrating the optimality of our result.