NeurIPS 2025 论文列表

Classifier-free guidance (CFG) has become an essential component of modern diffusion models to enhance both generation quality and alignment with input conditions. However, CFG requires specific training procedures and is limited to conditional generation. To address these limitations, we propose Token Perturbation Guidance (TPG), a novel method that applies perturbation matrices directly to intermediate token representations within the diffusion network. TPG employs a norm-preserving shuffling operation to provide effective and stable guidance signals that improve generation quality without architectural changes. As a result, TPG is training-free and agnostic to input conditions, making it readily applicable to both conditional and unconditional generation. We also analyze the guidance term provided by TPG and show that its effect on sampling more closely resembles CFG compared to existing training-free guidance techniques. We extensively evaluate TPG on SDXL and Stable Diffusion 2.1, demonstrating nearly a 2x improvement in FID for unconditional generation over the SDXL baseline and showing that TPG closely matches CFG in prompt alignment. Thus, TPG represents a general, condition-agnostic guidance method that extends CFG-like benefits to a broader class of diffusion models.

The integration of differential equations with neural networks has created powerful tools for modeling complex dynamics effectively across diverse machine learning applications. While standard integer-order neural ordinary differential equations (ODEs) have shown considerable success, they are limited in their capacity to model systems with memory effects and historical dependencies. Fractional calculus offers a mathematical framework capable of addressing this limitation, yet most current fractional neural networks use static memory weightings that cannot adapt to input-specific contextual requirements. This paper proposes a generalized neural Fractional Attention Differential Equation (FADE), which combines the memory-retention capabilities of fractional calculus with contextual learnable attention mechanisms. Our approach replaces fixed kernel functions in fractional operators with neural attention kernels that adaptively weight historical states based on their contextual relevance to current predictions. This allows our framework to selectively emphasize important temporal dependencies while filtering less relevant historical information. Our theoretical analysis establishes solution boundedness, problem well-posedness, and numerical equation solver convergence properties of the proposed model. Furthermore, through extensive evaluation on tasks such as fluid flow, graph learning problems and spatio-temporal traffic flow forecasting, we demonstrate that our adaptive attention-based fractional framework outperforms both integer-order neural ODE models and existing fractional approaches. The results confirm that our framework provides superior modeling capacity for complex dynamics with varying temporal dependencies. The code is available at \url{https://github.com/cuiwjTech/NeurIPS2025_FADE}.

Transformers have emerged as a powerful neural network architecture capable of tackling a wide range of learning tasks. In this work, we provide a theoretical analysis of their ability to automatically extract structure from data in an unsupervised setting. In particular, we demonstrate their suitability for clustering when the input data is generated from a Gaussian mixture model. To this end, we study a simplified two-head attention layer and define a population risk whose minimization with unlabeled data drives the head parameters to align with the true mixture centroids.

Data valuation techniques quantify each training example's contribution to model performance, providing a principled basis for data cleaning, acquisition, and selection. Existing valuation methods remain inadequate: \emph{model-based} techniques depend on a single fitted model and inherit its biases, while \emph{algorithm-based} approaches like Data Shapley scale poorly due to their need to train multiple models. Recent work has proposed model-agnostic alternatives based on Wasserstein distance between the training set and a clean reference set, but exact computation is expensive and approximations often misrank examples. We introduce KAIROS, a model-agnostic framework that values examples by their contribution to the Maximum Mean Discrepancy (MMD) between the training set and a clean reference distribution. Unlike Wasserstein methods, MMD admits a closed-form solution that requires no approximations and is scalable to large datasets. Additionally, KAIROS enables efficient online valuation: adding a new batch of $m$ examples requires only $O(mN)$ computation to update all scores, compared to $O(N^2)$ in prior work where $N$ is the training set size. Empirical evaluations on noise, mislabeling, and poisoning benchmarks show that KAIROS consistently outperforms state-of-the-art baselines in both accuracy and runtime. On ImageNet, KAIROS achieves up to 15 $\times$ speedup over the fastest baseline while maintaining superior data valuation quality. Our results demonstrate that model-agnostic methods can match or exceed model-based approaches in performance while scaling to large datasets.

Understanding molecules is key to understanding organisms and driving advances in drug discovery, requiring interdisciplinary knowledge across chemistry and biology. Although large molecular language models have achieved notable success in task transfer, they often struggle to accurately analyze molecular features due to limited knowledge and reasoning capabilities. To address this issue, we present Mol-LLaMA, a large molecular language model that grasps the general knowledge centered on molecules and exhibits explainability and reasoning ability. To this end, we design key data types that encompass the fundamental molecular features, taking into account the essential abilities for molecular reasoning. Further, to improve molecular understanding, we propose a module that integrates complementary information from different molecular encoders, leveraging the distinct advantages of molecular representations. Our experimental results demonstrate that Mol-LLaMA is capable of comprehending the general features of molecules and providing informative responses, implying its potential as a general-purpose assistant for molecular analysis. Our project page is at https://mol-llama.github.io/.

Uncertainty quantification (UQ) is crucial for deploying machine learning models in high-stakes applications, where overconfident predictions can lead to serious consequences. An effective UQ method must balance computational efficiency with the ability to generalize across diverse scenarios. Evidential deep learning (EDL) achieves efficiency by modeling uncertainty through the prediction of a Dirichlet distribution over class probabilities. However, the restrictive assumption of Dirichlet-distributed class probabilities limits EDL's robustness, particularly in complex or unforeseen situations. To address this, we propose *flexible evidential deep learning* ($\mathcal{F}$-EDL), which extends EDL by predicting a flexible Dirichlet distribution—a generalization of the Dirichlet distribution—over class probabilities. This approach provides a more expressive and adaptive representation of uncertainty, significantly enhancing UQ generalization and reliability under challenging scenarios. We theoretically establish several advantages of $\mathcal{F}$-EDL and empirically demonstrate its state-of-the-art UQ performance across diverse evaluation settings, including classical, long-tailed, and noisy in-distribution scenarios.

Generalized Category Discovery (GCD) focuses on classifying known categories while simultaneously discovering novel categories from unlabeled data. However, previous GCD methods face challenges due to inconsistent optimization objectives and category confusion. This leads to feature overlap and ultimately hinders performance on novel categories. To address these issues, we propose the Neural Collapse-inspired Generalized Category Discovery (NC-GCD) framework. By pre-assigning and fixing Equiangular Tight Frame (ETF) prototypes, our method ensures an optimal geometric structure and a consistent optimization objective for both known and novel categories. We introduce a Consistent ETF Alignment Loss that unifies supervised and unsupervised ETF alignment and enhances category separability. Additionally, a Semantic Consistency Matcher (SCM) is designed to maintain stable and consistent label assignments across clustering iterations. Our method significantly enhancing novel category accuracy and demonstrating its effectiveness.

Inspired by the human ability to learn and organize knowledge into hierarchical taxonomies with prototypes, this paper addresses key limitations in current deep hierarchical clustering methods. Existing methods often tie the structure to the number of classes and underutilize the rich prototype information available at intermediate hierarchical levels. We introduce deep taxonomic networks, a novel deep latent variable approach designed to bridge these gaps. Our method optimizes a large latent taxonomic hierarchy, specifically a complete binary tree structured mixture-of-Gaussian prior within a variational inference framework, to automatically discover taxonomic structures and associated prototype clusters directly from unlabeled data without assuming true label sizes. We analytically show that optimizing the ELBO of our method encourages the discovery of hierarchical relationships among prototypes. Empirically, our learned models demonstrate strong hierarchical clustering performance, outperforming baselines across diverse image classification datasets using our novel evaluation mechanism that leverages prototype clusters discovered at all hierarchical levels. Qualitative results further reveal that deep taxonomic networks discover rich and interpretable hierarchical taxonomies, capturing both coarse-grained semantic categories and fine-grained visual distinctions.

Low-light image enhancement (LLIE) faces persistent challenges in balancing reconstruction fidelity with cross-scenario generalization. While existing methods predominantly focus on deterministic pixel-level mappings between paired low/normal-light images, they often neglect the continuous physical process of luminance transitions in real-world environments, leading to performance drop when normal-light references are unavailable. Inspired by empirical analysis of natural luminance dynamics revealing power-law distributed intensity transitions, this paper introduces Luminance-Aware Statistical Quantification (LASQ), a novel framework that reformulates LLIE as a statistical sampling process over hierarchical luminance distributions. Our LASQ re-conceptualizes luminance transition as a power-law distribution in intensity coordinate space that can be approximated by stratified power functions, therefore, replacing deterministic mappings with probabilistic sampling over continuous luminance layers. A diffusion forward process is designed to autonomously discover optimal transition paths between luminance layers, achieving unsupervised distribution emulation without normal-light references. In this way, it considerably improves the performance in practical situations, enabling more adaptable and versatile light restoration. This framework is also readily applicable to cases with normal-light references, where it achieves superior performance on domain-specific datasets alongside better generalization-ability across non-reference datasets. The code is available at: https://github.com/XYLGroup/LASQ.

We study offline reinforcement learning in average-reward MDPs, which presents increased challenges from the perspectives of distribution shift and non-uniform coverage, and has been relatively underexamined from a theoretical perspective. While previous work obtains performance guarantees under single-policy data coverage assumptions, such guarantees utilize additional complexity measures which are uniform over all policies, such as the uniform mixing time. We develop sharp guarantees depending only on the target policy, specifically the bias span and a novel policy hitting radius, yielding the first fully single-policy sample complexity bound for average-reward offline RL. We are also the first to handle general weakly communicating MDPs, contrasting restrictive structural assumptions made in prior work. To achieve this, we introduce an algorithm based on pessimistic discounted value iteration enhanced by a novel quantile clipping technique, which enables the use of a sharper empirical-span-based penalty function. Our algorithm also does not require any prior parameter knowledge for its implementation. Remarkably, we show via hard examples that learning under our conditions requires coverage assumptions beyond the stationary distribution of the target policy, distinguishing single-policy complexity measures from previously examined cases. We also develop lower bounds nearly matching our main result.

We present regret minimization algorithms for the contextual multi-armed bandit (CMAB) problem over $K$ actions in the presence of delayed feedback, a scenario where loss observations arrive with delays chosen by an adversary. As a preliminary result, assuming direct access to a finite policy class $\Pi$ we establish an optimal expected regret bound of $ O (\sqrt{KT \log |\Pi|} + \sqrt{D \log |\Pi|)} $ where $D$ is the sum of delays. For our main contribution, we study the general function approximation setting over a (possibly infinite) contextual loss function class $ \mathcal{F} $ with access to an online least-square regression oracle $\mathcal{O}$ over $\mathcal{F}$. In this setting, we achieve an expected regret bound of $O(\sqrt{KTR_T(\mathcal{O})} + \sqrt{ d_{\max} D \beta})$ assuming FIFO order, where $d_{\max}$ is the maximal delay, $R_T(\mathcal{O})$ is an upper bound on the oracle's regret and $\beta$ is a stability parameter associated with the oracle. We complement this general result by presenting a novel stability analysis of a Hedge-based version of Vovk's aggregating forecaster as an oracle implementation for least-square regression over a finite function class $\mathcal{F}$ and show that its stability parameter $\beta$ is bounded by $\log |\mathcal{F}|$, resulting in an expected regret bound of $O(\sqrt{KT \log |\mathcal{F}|} + \sqrt{d_{\max} D \log |\mathcal{F}|})$ which is a $\sqrt{d_{\max}}$ factor away from the lower bound of $\Omega(\sqrt{KT \log |\mathcal{F}|} + \sqrt{D \log |\mathcal{F}|})$ that we also present.

Self-supervised learning (SSL) has emerged as a powerful paradigm for learning representations without labeled data. Most SSL approaches rely on strong, well-established, handcrafted data augmentations to generate diverse views for representation learning. However, designing such augmentations requires domain-specific knowledge and implicitly imposes representational invariances on the model, which can limit generalization. In this work, we propose an unsupervised representation learning method that replaces augmentations by generating views using orthonormal bases and overcomplete frames. We show that embeddings learned from orthonormal and overcomplete spaces reside on distinct manifolds, shaped by the geometric biases introduced by representing samples in different spaces. By jointly leveraging the complementary geometry of these distinct manifolds, our approach achieves superior performance without artificially increasing data diversity through strong augmentations. We demonstrate the effectiveness of our method on nine datasets across five temporal sequence tasks, where signal-specific characteristics make data augmentations particularly challenging. Without relying on augmentation-induced diversity, our method achieves performance gains of up to 15--20\% over existing self-supervised approaches. Source code: \url{https://github.com/eth-siplab/Learning-with-FrameProjections}

We propose TPP-SD, a novel approach that accelerates Transformer temporal point process (TPP) sampling by adapting speculative decoding (SD) techniques from language models. By identifying the structural similarities between thinning algorithms for TPPs and speculative decoding for language models, we develop an efficient sampling framework that leverages a smaller draft model to generate multiple candidate events, which are then verified by the larger target model. TPP-SD maintains the same output distribution as autoregressive sampling while achieving significant acceleration. Experiments on both synthetic and real datasets demonstrate that our approach produces samples from identical distributions as standard methods, but with 2-6$\times$ speedup. Our ablation studies analyze the impact of hyperparameters such as draft length and draft model size on sampling efficiency. TPP-SD bridges the gap between powerful Transformer TPP models and the practical need for rapid sequence generation.

Current perception models have achieved remarkable success by leveraging large-scale labeled datasets, but still face challenges in open-world environments with novel objects. To address this limitation, researchers introduce open-set perception models to detect or segment arbitrary test-time user-input categories. However, open-set models rely on human involvement to provide predefined object categories as input during inference. More recently, researchers have framed a more realistic and challenging task known as open-ended perception that aims to discover unseen objects without requiring any category-level input from humans at inference time. Nevertheless, open-ended models suffer from low performance compared to open-set models. In this paper, we present VL-SAM-V2, an open-world object detection framework that is capable of discovering unseen objects while achieving favorable performance. To achieve this, we combine queries from open-set and open-ended models and propose a general and specific query fusion module to allow different queries to interact. By adjusting queries from open-set models, we enable VL-SAM-V2 to be evaluated in the open-set or open-ended mode. In addition, to learn more diverse queries, we introduce ranked learnable queries to match queries with proposals from open-ended models by sorting. Moreover, we design a denoising point training strategy to facilitate the training process. Experimental results on LVIS show that our method surpasses the previous open-set and open-ended methods, especially on rare objects.

Data valuation quantifies the impact of individual data points on model performance, and Shapley values provide a principled approach to this important task due to their desirable axiomatic properties, albeit with high computational complexity. Recent breakthroughs have enabled fast computation of exact Shapley values for unweighted $k$-nearest neighbor ($k$NN) classifiers. However, extending this to weighted $k$NN models has remained a significant open challenge. The state-of-the-art methods either require quadratic time complexity or resort to approximation via sampling. In this paper, we show that a conceptually simple but overlooked approach --- data duplication --- can be applied to this problem, yielding a natural variant of weighted $k$NN-Shapley. However, a straightforward application of the data-duplication idea leads to increased data size and prohibitive computational and memory costs. We develop an efficient algorithm that avoids materializing the duplicated dataset by exploiting the structural properties of weighted $k$NN models, reducing the complexity to near-linear time in the original data size. Besides, we establish theoretical foundations for this approach through axiomatic characterization of the resulting values, and empirically validate the effectiveness and efficiency of our method.

This paper investigates the integration of response time data into human preference learning frameworks for more effective reward model elicitation. While binary preference data has become fundamental in fine-tuning foundation models, generative AI systems, and other large-scale models, the valuable temporal information inherent in user decision-making remains largely unexploited. We propose novel methodologies to incorporate response time information alongside binary choice data, leveraging the Evidence Accumulation Drift Diffusion (EZ) model, under which response time is informative of the preference strength. We develop Neyman-orthogonal loss functions that achieve oracle convergence rates for reward model learning, matching the theoretical optimal rates that would be attained if the expected response times for each query were known a priori. Our theoretical analysis demonstrates that for linear reward functions, conventional preference learning suffers from error rates that scale exponentially with reward magnitude. In contrast, our response time-augmented approach reduces this to polynomial scaling, representing a significant improvement in sample efficiency. We extend these guarantees to non-parametric reward function spaces, establishing convergence properties for more complex, realistic reward models. Our extensive experiments validate our theoretical findings in the context of preference learning over images.

Contrary to common belief, we show that gradient ascent-based unconstrained optimization methods frequently fail to perform machine unlearning, a phenomenon we attribute to the inherent statistical dependence between the forget and retain data sets. This dependence, which can manifest itself even as simple correlations, undermines the misconception that these sets can be independently manipulated during unlearning. We provide empirical and theoretical evidence showing these methods often fail precisely due to this overlooked relationship. For random forget sets, this dependence means that degrading forget set metrics (which, for a retrained model, should mirror test set metrics) inevitably harms overall test performance. Going beyond random sets, we consider logistic regression as an instructive example where a critical failure mode emerges: inter-set dependence causes gradient descent-ascent iterations to progressively diverge from the ideal retrained model. Strikingly, these methods can converge to solutions that are not only far from the retrained ideal but are potentially even further from it than the original model itself, rendering the unlearning process actively detrimental. A toy example further illustrates how this dependence can trap models in inferior local minima, inescapable via finetuning. Our findings highlight that the presence of such statistical dependencies, even when manifest only as correlations, can be sufficient for ascent-based unlearning to fail. Our theoretical insights are corroborated by experiments on complex neural networks, demonstrating that these methods do not perform as expected in practice due to this unaddressed statistical interplay.

Optimal transport between graphs, based on Gromov-Wasserstein and other extensions, is a powerful tool for comparing and aligning graph structures. However, solving the associated non-convex optimization problems is computationally expensive, which limits the scalability of these methods to large graphs. In this work, we present Unbalanced Learning of Optimal Transport (ULOT), a deep learning method that predicts optimal transport plans between two graphs. Our method is trained by minimizing the fused unbalanced Gromov-Wasserstein (FUGW) loss. We propose a novel neural architecture with cross-attention that is conditioned on the FUGW tradeoff hyperparameters. We evaluate ULOT on synthetic stochastic block model (SBM) graphs and on real cortical surface data obtained from fMRI. ULOT predicts transport plans with competitive loss up to two orders of magnitude faster than classical solvers. Furthermore, the predicted plan can be used as a warm start for classical solvers to accelerate their convergence. Finally, the predicted transport plan is fully differentiable with respect to the graph inputs and FUGW hyperparameters, enabling the optimization of functionals of the ULOT plan.

In real-world decision-making problems, one needs to pick among multiple policies the one that performs best while respecting economic constraints. This motivates the problem of constrained best-arm identification for bandit problems where every arm is a joint distribution of reward and cost. We investigate the general case where reward and cost are dependent. The goal is to accurately identify the arm with the highest mean reward among all arms whose mean cost is below a given threshold. We prove information-theoretic lower bounds on the sample complexity for three models: Gaussian with fixed covariance, Gaussian with unknown covariance, and non-parametric distributions of rectangular support. We propose a combination of a sampling and a stopping rule that correctly identifies the constrained best arm and matches the optimal sample complexities for each of the three models. Simulations demonstrate the performance of our algorithms.