NeurIPS 2025 论文列表

Graph Neural Networks (GNNs) have revolutionized the field of graph learning by learning expressive graph representations from massive graph data. As a common pattern to train powerful GNNs, the "pre-training, adaptation" scheme first pre-trains GNNs over unlabeled graph data and subsequently adapts them to specific downstream tasks. In the adaptation phase, graph prompting is an effective strategy that modifies input graph data with learnable prompts while keeping pre-trained GNN models frozen. Typically, existing graph prompting studies mainly focus on *feature-oriented* methods that apply graph prompts to node features or hidden representations. However, these studies often achieve suboptimal performance, as they consistently overlook the potential of *topology-oriented* prompting, which adapts pre-trained GNNs by modifying the graph topology. In this study, we conduct a pioneering investigation of graph prompting in terms of graph topology. We propose the first **Graph** **T**opology-**O**riented **P**rompting (GraphTOP) framework to effectively adapt pre-trained GNN models for downstream tasks. More specifically, we reformulate topology-oriented prompting as an edge rewiring problem within multi-hop local subgraphs and relax it into the continuous probability space through reparameterization while ensuring tight relaxation and preserving graph sparsity. Extensive experiments on five graph datasets under four pre-training strategies demonstrate that our proposed GraphTOP outshines six baselines on multiple node classification datasets. Our code is available at https://github.com/xbfu/GraphTOP.

Transformers have been widely adopted in natural language processing, computer vision, and other domains due to their exceptional performance across a variety of tasks. However, the computational cost of Transformers is prohibitively high, particularly when handling long input sequences, significantly increasing both training and inference time. Although various token pruning methods have been proposed to reduce the computational burden of Transformers, most approaches overlook critical differences in sequences in terms of length and complexity, leading to suboptimal compression efficiency. In this paper, we propose AD-TP, an Attribution-Driven Adaptive Token Pruning method designed to retain only the most informative tokens. We analyze the performance of using accumulated attention values to measure token importance and find that attention values do not accurately reflect the actual contribution of each token to text understanding. Additionally, we observe significant variations in the length and complexity of different sequences within the dataset. Based on these insights, we adopt Integrated Gradients to evaluate token importance and introduce a lightweight adaptive token retainer module that dynamically generates pruning configurations for each input sequence. In addition, we incorporate both teacher supervision and self-supervised learning objectives to enhance the training efficiency, accuracy, and robustness of the model. Experiments conducted on GLUE, SQuAD, and 20News demonstrate that AD-TP outperforms state-of-the-art token pruning and model compression methods in both accuracy and computational efficiency. On GLUE, AD-TP reduces FLOPs by an average of 7.8× while improving performance by 0.6%.

While deep neural networks possess the capability to perform semantic segmentation, producing a single deterministic output limits reliability in safety-critical applications, caused by uncertainty and annotation variability. To address this, stochastic segmentation models using Conditional Variational Autoencoders (CVAE), Bayesian networks, and diffusion have been explored. However, existing approaches suffer from limited latent expressiveness and interpretability. Furthermore, our experiments showed that models like Probabilistic U-Net rely excessively on high latent variance, leading to posterior collapse. This work propose a novel framework by integrating Gaussian Mixture Model (GMM) with Normalizing Flow (NF) in CVAE for stochastic segmentation. GMM structures the latent space into meaningful semantic clusters, while NF captures feature deformations with quantified uncertainty. Our method stabilizes latent distributions through constrained variance and mean ranges. Experiments on LIDC, Crack500, and Cityscapes datasets show that our approach outperformed state-of-the-art in curvilinear structure and medical image segmentation.

Point cloud registration is a fundamental task in 3D computer vision. Recent advances have shown that graph-based methods are effective for outlier rejection in this context. However, existing clique-based methods impose overly strict constraints and are NP-hard, making it difficult to achieve both robustness and efficiency. While the k-core reduces computational complexity, which only considers node degree and ignores higher-order topological structures such as triangles, limiting its effectiveness in complex scenarios. To overcome these limitations, we introduce the $k$-truss from graph theory into point cloud registration, leveraging triangle support as a constraint for inlier selection. We further propose a consensus voting-based low-scale sampling strategy to efficiently extract the structural skeleton of the point cloud prior to $k$-truss decomposition. Additionally, we design a spatial distribution score that balances coverage and uniformity of inliers, preventing selections that concentrate on sparse local clusters. Extensive experiments on KITTI, 3DMatch, and 3DLoMatch demonstrate that our method consistently outperforms both traditional and learning-based approaches in various indoor and outdoor scenarios, achieving state-of-the-art results.

Linear attention methods offer Transformers $O(N)$ complexity but typically underperform standard softmax attention. We identify two fundamental limitations affecting these approaches: the restriction to convex combinations that only permits additive information blending, and uniform accumulated weight bias that dilutes attention in long contexts. We propose Zero-Sum Linear Attention (ZeroS), which addresses these limitations by removing the constant zero-order term $1/t$ and reweighting the remaining zero-sum softmax residuals. This modification creates mathematically stable weights, enabling both positive and negative values and allowing a single attention layer to perform contrastive operations. While maintaining $O(N)$ complexity, ZeroS theoretically expands the set of representable functions compared to convex combinations. Empirically, it matches or exceeds standard softmax attention across various sequence modeling benchmarks.

As large language models (LLMs) gain popularity in conducting prediction tasks in-context, understanding the sources of uncertainty in in-context learning becomes essential to ensuring reliability. The recent hypothesis of in-context learning performing predictive Bayesian inference opens the avenue for Bayesian uncertainty estimation, particularly for decomposing uncertainty into epistemic uncertainty due to lack of in-context data and aleatoric uncertainty inherent in the in-context prediction task. However, the decomposition idea remains under-explored due to the intractability of the latent parameter posterior from the underlying Bayesian model. In this work, we introduce a variational uncertainty decomposition framework for in-context learning without explicitly sampling from the latent parameter posterior, by optimising auxiliary inputs as probes to obtain an upper bound to the aleatoric uncertainty of an LLM's in-context learning procedure. Through experiments on synthetic and real-world tasks, we show quantitatively and qualitatively that the decomposed uncertainties obtained from our method exhibit desirable properties of epistemic and aleatoric uncertainty.

Accurate anatomical structure detection is a critical preliminary step for diagnosing diseases characterized by structural abnormalities. In clinical practice, medical experts frequently adjust the zoom level of medical images to obtain comprehensive views for diagnosis. This common interaction results in significant variations in the apparent scale of anatomical structures across different images or fields of view. However, the information embedded in these zoom-induced scale changes is often overlooked by existing detection algorithms. In addition, human organs possess a priori, fixed topological knowledge. To overcome this limitation, we propose ZR-DETR, a zoom-aware probabilistic framework tailored for medical object detection. ZR-DETR uniquely incorporates scale-sensitive zoom embeddings, anatomical relation constraints, and a Gaussian Process-based detection head. This architecture enables the framework to jointly model semantic context, enforce anatomical plausibility, and quantify detection uncertainty. Empirical validation across three diverse medical imaging benchmarks demonstrates that ZR-DETR consistently outperforms strong baselines in both single-domain and unsupervised domain adaptation scenarios.

We present an efficient algorithm for linear contextual bandits with adversarial losses and stochastic action sets. Our approach reduces this setting to misspecification-robust adversarial linear bandits with fixed action sets. Without knowledge of the context distribution or access to a context simulator, the algorithm achieves $\tilde{O}(\min\{d^2\sqrt{T}, \sqrt{d^3T\log K}\})$ regret and runs in $\mathrm{poly}(d,C,T)$ time, where $d$ is the feature dimension, $C$ is an upper bound on the number of linear constraints defining the action set in each round, $K$ is an upper bound on the number of actions in each round, and $T$ is number of rounds. This resolves the open question by Liu et al. (2023) on whether one can obtain $\mathrm{poly}(d)\sqrt{T}$ regret in polynomial time independent of the number of actions. For the important class of combinatorial bandits with adversarial losses and stochastic action sets where the action sets can be described by a polynomial number of linear constraints, our algorithm is the first to achieve $\mathrm{poly}(d)\sqrt{T}$ regret in polynomial time, while no prior algorithm achieves even $o(T)$ regret in polynomial time to our knowledge. When a simulator is available, the regret bound can be improved to $\tilde{O}(d\sqrt{L^\star})$, where $L^\star$ is the cumulative loss of the best policy.

Graph-based learned simulators have emerged as a promising approach for simulating physical systems on unstructured meshes, offering speed and generalization across diverse geometries. However, they often struggle with capturing global phenomena, such as bending or long-range correlations usually occurring in solid mechanics, and suffer from error accumulation over long rollouts due to their reliance on local message passing and direct next-step prediction. We address these limitations by introducing the Rolling Diffusion-Batched Inference Network (ROBIN), a novel learned simulator that integrates two key innovations: (i) Rolling Diffusion-Batched Inference (ROBI), a parallelized inference scheme that amortizes the cost of diffusion-based refinement across physical time steps by overlapping denoising steps across a temporal window. (ii) A Hierarchical Graph Neural Network built on algebraic multigrid coarsening, enabling multiscale message passing across different mesh resolutions. This architecture, implemented via Algebraic-hierarchical Message Passing Networks, captures both fine-scale local dynamics and global structural effects critical for phenomena like beam bending or multi-body contact. We validate ROBIN on challenging 2D and 3D solid mechanics benchmarks involving geometric, material, and contact nonlinearities. ROBIN achieves state-of-the-art accuracy on all tasks, substantially outperforming existing next-step learned simulators while reducing inference time by up to an order of magnitude compared to standard diffusion simulators.

The effective detection of generated images is crucial to mitigate potential risks associated with their misuse. Despite significant progress, a fundamental challenge remains: ensuring the generalizability of detectors. To address this, we propose a novel perspective on understanding and improving generated image detection, inspired by the human cognitive process: Humans identify an image as unnatural based on specific patterns because these patterns lie outside the space spanned by those of natural images. This is intrinsically related to out-of-distribution (OOD) detection, which identifies samples whose semantic patterns (i.e., labels) lie outside the semantic pattern space of in-distribution (ID) samples. By treating patterns of generated images as OOD samples, we demonstrate that models trained merely over natural images bring guaranteed generalization ability under mild assumptions. This transforms the generalization challenge of generated image detection into the problem of fitting natural image patterns. Based on this insight, we propose a generalizable detection method through the lens of ID energy. Theoretical results capture the generalization risk of the proposed method. Experimental results across multiple benchmarks demonstrate the effectiveness of our approach.

Classical optimisation theory guarantees monotonic objective decrease for gradient descent (GD) when employed in a small step size, or "stable", regime. In contrast, gradient descent on neural networks is frequently performed in a large step size regime called the "edge of stability", in which the objective decreases non-monotonically with an observed implicit bias towards flat minima. In this paper, we take a step toward quantifying this phenomenon by providing convergence rates for gradient descent with large learning rates in an overparametrised least squares setting. The key insight behind our analysis is that, as a consequence of overparametrisation, the set of global minimisers forms a Riemannian manifold $M$, which enables the decomposition of the GD dynamics into components parallel and orthogonal to $M$. The parallel component corresponds to Riemannian gradient descent on the objective sharpness, while the orthogonal component corresponds to a quadratic dynamical system. This insight allows us to derive convergence rates in three regimes characterised by the learning rate size: the subcritical regime, in which transient instability is overcome in finite time before linear convergence to a suboptimally flat global minimum; the critical regime, in which instability persists for all time with a power-law convergence toward the optimally flat global minimum; the supercritical regime, in which instability persists for all time with linear convergence to an oscillation of period two centred on the optimally flat global minimum.

Shadow characteristics are of great importance for scene understanding. Existing works mainly consider shadow regions as binary masks, often leading to imprecise detection results and suboptimal performance for scene understanding. We demonstrate that such an assumption oversimplifies light-object interactions in the scene, as the scene details under either hard or soft shadows remain visible to a certain degree. Based on this insight, we aim to reformulate the shadow detection paradigm from the opacity perspective, and introduce a new fine-grained shadow detection method. In particular, given an input image, we first propose a shadow opacity augmentation module to generate realistic images with varied shadow opacities. We then introduce a shadow feature separation module to learn the shadow position and opacity representations separately, followed by an opacity mask prediction module that fuses these representations and predicts fine-grained shadow detection results. In addition, we construct a new dataset with opacity-annotated shadow masks across varied scenarios. Extensive experiments demonstrate that our method outperforms the baselines qualitatively and quantitatively, enhancing a wide range of applications, including shadow removal, shadow editing, and 3D reconstruction.

Weight decay is a standard regularization technique for training large language models (LLMs). While it is common to assign a uniform decay rate to every layer, this approach overlooks the structural diversity of LLMs and the varying spectral properties across modules. In this paper, we introduce AlphaDecay, a simple yet effective method that adaptively assigns different weight decay strengths to each module of an LLM. Our approach is guided by Heavy-Tailed Self-Regularization (HT-SR) theory, which analyzes the empirical spectral density (ESD) of weight correlation matrices to quantify “heavy-tailedness.” Modules exhibiting more pronounced heavy-tailed ESDs, reflecting stronger feature learning, are assigned weaker decay, while modules with lighter-tailed spectra receive stronger decay. Our method leverages tailored weight decay assignments to balance the module-wise differences in spectral properties, leading to improved performance. Extensive pre-training tasks with various model sizes from 60M to 1B demonstrate that AlphaDecay achieves better perplexity and generalization than conventional uniform decay and other adaptive decay baselines. The code is available at https://github.com/hed-ucas/AlphaDecay.

Prompt tuning has emerged as a powerful parameter-efficient fine-tuning technique, allowing large pretrained Transformers to adapt to downstream tasks by optimizing a small set of prompt embeddings. Despite its empirical success, the extent to which prompt tuning can memorize data remains poorly understood. In this paper, we provide both theoretical and empirical analyses of data memorization ability of prompt-tuned Transformers. Building on recent theoretical frameworks, we derive an upper bound on the required prompt length for exact memorization of finite datasets and establish a trade-off between prompt length and the number of autoregressive generation steps. Specifically, we show that a constant-size Transformer can memorize $n$ input-output pairs with prompts of length $\tilde{O}(\sqrt{nN})$, where $N$ denotes the sequence length. Empirical results further demonstrate that prompt-tuned, randomly initialized Transformers are able to effectively memorize finite datasets. These models also capture the intrinsic low-rank structure of the data, leading to a reduction in the required prompt length. Finally, we analyze how the initialization of the Transformer backbone affects the performance of prompt tuning. Our findings provide new insights into the expressivity, efficiency, and underlying mechanisms of prompt tuning, bridging theoretical memorization limits with observed empirical behaviors.

While existing query-based 3D end-to-end visual trackers integrate detection and tracking via the *tracking-by-attention* paradigm, these two chicken-and-egg tasks encounter optimization difficulties when sharing the same parameters. Our findings reveal that these difficulties arise due to two inherent constraints on the self-attention mechanism, i.e., over-deduplication for object queries and self-centric attention for track queries. In contrast, removing self-attention mechanism not only minimally impacts regression predictions of the tracker, but also tends to generate more latent candidate boxes. Based on these analyses, we present SynCL, a novel plug-and-play synergistic training strategy designed to co-facilitate multi-task learning for detection and tracking. Specifically, we propose a Task-specific Hybrid Matching module for a weight-shared cross-attention-based decoder that matches the targets of track queries with multiple object queries to exploit promising candidates overlooked by the self-attention mechanism and the bipartite matching. To flexibly select optimal candidates for the one-to-many matching, we also design a Dynamic Query Filtering module controlled by model training status. Moreover, we introduce Instance-aware Contrastive Learning to break through the barrier of self-centric attention for track queries, effectively bridging the gap between detection and tracking. Without additional inference costs, SynCL consistently delivers improvements in various benchmarks and achieves state-of-the-art performance with $58.9\%$ AMOTA on the nuScenes dataset. Code and raw results are available at <https://github.com/shubolin028/SynCL>.

We consider the Schrödinger bridge problem which, given ensemble measurements of the initial and final configurations of a stochastic dynamical system and some prior knowledge on the dynamics, aims to reconstruct the "most likely" evolution of the system compatible with the data. Most existing literature assume Brownian reference dynamics, and are implicitly limited to modelling systems driven by the gradient of a potential energy. We depart from this regime and consider reference processes described by a multivariate Ornstein-Uhlenbeck process with generic drift matrix $\mathbf{A} \in \mathbb{R}^{d \times d}$. When $\mathbf{A}$ is asymmetric, this corresponds to a non-equilibrium system in which non-gradient forces are at play: this is important for applications to biological systems, which naturally exist out-of-equilibrium. In the case of Gaussian marginals, we derive explicit expressions that characterise exactly the solution of both the static and dynamic Schrödinger bridge. For general marginals, we propose mvOU-OTFM, a simulation-free algorithm based on flow and score matching for learning an approximation to the Schrödinger bridge. In application to a range of problems based on synthetic and real single cell data, we demonstrate that mvOU-OTFM achieves higher accuracy compared to competing methods, whilst being significantly faster to train.

Quantization plays a crucial role in accelerating the inference of large-scale models, and rotational matrices have been shown to effectively improve quantization performance by smoothing outliers. However, end-to-end fine-tuning of rotational optimization algorithms incurs high computational costs and is prone to overfitting. To address this challenge, we propose an efficient distribution-aware rotational calibration method, DartQuant, which reduces the complexity of rotational optimization by constraining the distribution of the activations after rotation. This approach also effectively reduces reliance on task-specific losses, thereby mitigating the risk of overfitting. Additionally, we introduce the QR-Orth optimization scheme, which replaces expensive alternating optimization with a more efficient solution. In a variety of model quantization experiments, DartQuant demonstrates superior performance. Compared to existing methods, it achieves 47$\times$ acceleration and 10$\times$ memory savings for rotational optimization on a 70B model. Furthermore, it is the first to successfully complete rotational calibration for a 70B model on a single 3090 GPU, making quantization of large language models feasible in resource-constrained environments.

The construction of confidence intervals for the mean of a bounded random variable is a classical problem in statistics with numerous applications in machine learning and virtually all scientific fields. In particular, obtaining the tightest possible confidence intervals is vital every time the sampling of the random variables is expensive. The current state-of-the-art method to construct confidence intervals is by using betting algorithms. This is a very successful approach for deriving optimal confidence sequences, even matching the rate of law of iterated logarithms. However, in the fixed horizon setting, these approaches are either sub-optimal or based on heuristic solutions with strong empirical performance but without a finite-time guarantee. Hence, no betting-based algorithm guaranteeing the optimal $\mathcal{O}(\sqrt{\frac{\sigma^2\log\frac1\delta}{n}})$ width of the confidence intervals are known. This work bridges this gap. We propose a betting-based algorithm to compute confidence intervals that empirically outperforms the competitors. Our betting strategy uses the optimal strategy in every step (in a certain sense), whereas the standard betting methods choose a constant strategy in advance. Leveraging this fact results in strict improvements even for classical concentration inequalities, such as the ones of Hoeffding or Bernstein. Moreover, we also prove that the width of our confidence intervals is optimal up to an $1+o(1)$ factor diminishing with $n$.

Multi-sensor fusion is crucial for improving the performance and robustness of end-to-end autonomous driving systems. Existing methods predominantly adopt either attention-based flatten fusion or bird’s eye view fusion through geometric transformations. However, these approaches often suffer from limited interpretability or dense computational overhead. In this paper, we introduce GaussianFusion, a Gaussian-based multi-sensor fusion framework for end-to-end autonomous driving. Our method employs intuitive and compact Gaussian representations as intermediate carriers to aggregate information from diverse sensors. Specifically, we initialize a set of 2D Gaussians uniformly across the driving scene, where each Gaussian is parameterized by physical attributes and equipped with explicit and implicit features. These Gaussians are progressively refined by integrating multi-modal features. The explicit features capture rich semantic and spatial information about the traffic scene, while the implicit features provide complementary cues beneficial for trajectory planning. To fully exploit rich spatial and semantic information in Gaussians, we design a cascade planning head that iteratively refines trajectory predictions through interactions with Gaussians. Extensive experiments on the NAVSIM and Bench2Drive benchmarks demonstrate the effectiveness and robustness of the proposed GaussianFusion framework. The source code is included in the supplementary material and will be released publicly.