论文检索

Deep Learning · Graph Neural Networks

Fred Xu, Thomas Markovich

Graph Neural Networks (GNNs) have achieved impressive results across diverse network modeling tasks, but accurately estimating uncertainty on graphs remains difficult—especially under distributional shifts. Unlike traditional uncertainty estimation, graph-based uncertainty must account for randomness arising from both the graph’s structure and its label distribution, which adds complexity. In this paper, making an analogy between the evolution of a stochastic partial differential equation (SPDE) driven by Mat\'ern Gaussian Process and message passing using GNN layers, we present a principled way to design a novel message passing scheme that incorporates spatial-temporal noises motivated by the Gaussian Process approach to SPDE. Our method simultaneously captures uncertainty across space and time and allows explicit control over the covariance kernel’s smoothness, thereby enhancing uncertainty estimates on graphs with both low and high label informativeness. Our extensive experiments on Out-of-Distribution (OOD) detection on graph datasets with varying label informativeness demonstrate the soundness and superiority of our model to existing approaches.

Wenhao Li, Yuxin Zhang, Gen Luo, Haiyuan Wan, Ziyang Gong, Fei Chao, Rongrong Ji

Reducing the key-value (KV) cache burden in Large Language Models (LLMs) significantly accelerates inference. Dynamically selecting critical KV caches during decoding helps maintain performance. Existing methods use random linear hashing to identify important tokens, but this approach is inefficient due to the orthogonal distribution of queries and keys within two narrow cones in LLMs. We introduce Spotlight Attention, a novel method that employs non-linear hashing functions to optimize the embedding distribution of queries and keys, enhancing coding efficiency and robustness. We also developed a lightweight, stable training framework using a Bradley-Terry ranking-based loss, enabling optimization of the non-linear hashing module on GPUs with 16GB memory in 8 hours. Experimental results show that Spotlight Attention drastically improves retrieval precision while shortening the length of the hash code at least 5$\times$ compared to traditional linear hashing. Finally, we exploit the computational advantages of bitwise operations by implementing specialized CUDA kernels, achieving hashing retrieval for 512K tokens in under 100$\mu$s on a single A100 GPU, with end-to-end throughput up to 3$\times$ higher than vanilla decoding.

Theory · Learning Theory

Soumita Hait, Ping Li, Haipeng Luo, Mengxiao Zhang

In the classic expert problem, $\Phi$-regret measures the gap between the learner's total loss and that achieved by applying the best action transformation $\phi \in \Phi$. A recent work by Lu et al., [2025] introduced an adaptive algorithm whose regret against a comparator $\phi$ depends on a certain sparsity-based complexity measure of $\phi$, recovering and interpolating optimal bounds for standard regret notions such as external, internal, and swap regret. In this work, we propose a general idea to achieve an even better comparator-adaptive $\Phi$-regret bound via much simpler algorithms compared to Lu et al., [2025]. Specifically, we discover a prior distribution over all possible binary transformations and show that it suffices to achieve prior-dependent regret against these transformations. Then, we propose two concrete and efficient algorithms to achieve so, where the first one combines multiple copies of the kernelized Hedge algorithm of Farina et al., [2022], and the second one combines multiple copies of a variant of the BM-reduction [Blum and Mansour, 2007]. To further showcase the power of our methods and the advantages over Lu et al., [2025] besides the simplicity and better regret bounds, we also show that our second approach can be extended to the game setting to achieve accelerated and adaptive convergence rate to $\Phi$-equilibria for a class of general-sum games. When specified to the special case of correlated equilibria, our bound improves over the existing ones from Anagnostides et al., [2022a,b].

Probabilistic Methods

Brandon Feng, David Park, Xihaier Luo, Arantxa Urdangarin, Shinjae Yoo, Brian Reich

Fitting Gaussian Processes (GPs) provides interpretable aleatoric uncertainty quantification for estimation of spatio-temporal fields. Spatio-temporal deep learning models, while scalable, typically assume a simplistic independent covariance matrix for the response, failing to capture the underlying correlation structure. However, spatio-temporal GPs suffer from issues of scalability and various forms of approximation bias resulting from restrictive assumptions of the covariance kernel function. We propose STACI, a novel framework consisting of a variational Bayesian neural network approximation of non-stationary spatio-temporal GP along with a novel spatio-temporal conformal inference algorithm. STACI is highly scalable, taking advantage of GPU training capabilities for neural network models, and provides statistically valid prediction intervals for uncertainty quantification. STACI outperforms competing GPs and deep methods in accurately approximating spatio-temporal processes and we show it easily scales to datasets with millions of observations.

General Machine Learning · Causality

Jiyeon Kang, Songseong Kim, Chanhui Lee, Doyeong Hwang, Joanie Chung, Yunkyung Ko, Sumin Lee, Sungwoong Kim, Sungbin Lim

Ordering-based approaches to causal discovery identify topological orders of causal graphs, providing scalable alternatives to combinatorial search methods. Under the Additive Noise Models (ANMs) assumption, recent causal ordering methods based on score matching require an accurate estimation of the Hessian diagonal of the log-densities. However, previous approaches mainly use Stein gradient estimators, which are computationally expensive and memory-intensive. Although DiffAN addresses these limitations by substituting kernel-based estimates with diffusion models, it remains numerically unstable due to the second-order derivatives of score models. To alleviate these problems, we propose Score-informed Neural Operator (SciNO), a probabilistic generative model in smooth function spaces designed to stably approximate the Hessian diagonal and to preserve structural information during the score modeling. Empirical results show that SciNO reduces order divergence by 42.7% on synthetic graphs and by 31.5% in real-world datasets on average compared to DiffAN, while maintaining memory efficiency and scalability. Furthermore, we propose a probabilistic control algorithm for causal reasoning with autoregressive models that integrates SciNO's probability estimates with autoregressive model priors, enabling reliable data-driven causal ordering informed by semantic information. Consequently, the proposed method enhances causal reasoning abilities of LLMs without additional fine-tuning or prompt engineering.

General Machine Learning · Representation Learning

Zhijian Zhou, Liuhua Peng, Xunye Tian, Feng Liu

The relative similarity testing aims to determine which of the distributions, $P$ or $Q$, is closer to an anchor distribution $U$. Existing kernel-based approaches often test the relative similarity with a fixed kernel in a manually specified alternative hypothesis, e.g., $Q$ is closer to $U$ than $P$. Although kernel selection is known to be important to kernel-based testing methods, the manually specified hypothesis poses a significant challenge for kernel selection in relative similarity testing: Once the hypothesis is specified first, we can always find a kernel such that the hypothesis is rejected. This challenge makes relative similarity testing ill-defined when we want to select a good kernel after the hypothesis is specified. In this paper, we cope with this challenge via learning a proper hypothesis and a kernel simultaneously, instead of learning a kernel after manually specifying the hypothesis. We propose an anchor-based maximum discrepancy (AMD), which defines the relative similarity as the maximum discrepancy between the distances of $(U, P)$ and $(U, Q)$ in a space of deep kernels. Based on AMD, our testing incorporates two phases. In Phase I, we estimate the AMD over the deep kernel space and infer the potential hypothesis. In Phase II, we assess the statistical significance of the potential hypothesis, where we propose a unified testing framework to derive thresholds for tests over different possible hypotheses from Phase I. Lastly, we validate our method theoretically and demonstrate its effectiveness via extensive experiments on benchmark datasets. Codes are publicly available at: https://github.com/zhijianzhouml/AMD.

Deep Learning · Everything Else

Zichen Wang, Anjie Dong, Zaiwen Wen

Premise selection is a critical bottleneck in interactive theorem proving, particularly with large libraries. Existing methods, primarily relying on semantic embeddings, often fail to effectively leverage the rich structural information inherent in mathematical expressions. This paper proposes a novel framework for premise selection based on the structure of expression trees. The framework enhances premise selection ability by explicitly utilizing the structural information of Lean expressions and by means of the simplified tree representation obtained via common subexpression elimination. Our method employs a multi-stage filtering pipeline, incorporating structure-aware similarity measures including the Weisfeiler-Lehman kernel, tree edit distance, $\texttt{Const}$ node Jaccard similarity, and collapse-match similarity. An adaptive fusion strategy combines these metrics for refined ranking. To handle large-scale data efficiently, we incorporate cluster-based search space optimization and structural compatibility constraints. Comprehensive evaluation on a large theorem library extracted from Mathlib4 demonstrates that our method significantly outperforms existing premise retrieval tools across various metrics. Experimental analysis, including ablation studies and parameter sensitivity analysis, validates the contribution of individual components and highlights the efficacy of our structure-aware approach and multi-metric fusion.

Deep Learning · Algorithms

DEOKJAE LEE, Hyun Oh Song

We study weight-only post-training quantization (PTQ), which quantizes the weights of a large language model (LLM) without retraining, using little or no calibration data. Weight-only PTQ is crucial for reducing the memory footprint and latency of LLM inference, especially in memory-bound, small-batch inference scenarios, such as personalized inference on edge devices. Despite its importance, irregular weight distributions with heavy-tailed outliers in LLMs complicate quantization, recently motivating rotation-based methods that transform weights into near-Gaussian distributions, which are more regular with fewer outliers, thereby reducing quantization error. In this work, we first derive the information-theoretically optimal bit allocation for Gaussianized weights under given bit budgets, revealing that fine-grained fractional-bit quantizers approaching the Gaussian distortion-rate bound are essential to achieve near-optimal quantization performance. To bridge this theoretical insight and practical implementation, we introduce Q-Palette, a versatile collection of fractional-bit quantizers that range from trellis-coded quantizers offering near-optimal distortion to simpler vector and scalar quantizers optimized for faster inference, all efficiently implemented with optimized CUDA kernels across various bitwidths. Furthermore, leveraging Q-Palette as a foundational component, we propose a novel mixed-scheme quantization framework, jointly optimizing quantizer choices and layer fusion decisions given resource constraints. The code is available at https://github.com/snu-mllab/Q-Palette.

Theory · Learning Theory

Taehyun Hwang, Dahngoon Kim, Min-hwan Oh

We study the _multinomial logit_ (MNL) contextual bandit problem for sequential assortment selection. Although most existing research assumes utility functions to be linear in item features, this linearity assumption restricts the modeling of intricate interactions between items and user preferences. A recent work (Zhang & Luo, 2024) has investigated general utility function classes, yet its method faces fundamental trade-offs between computational tractability and statistical efficiency. To address this limitation, we propose a computationally efficient algorithm for MNL contextual bandits leveraging the upper confidence bound principle, specifically designed for non-linear parametric utility functions, including those modeled by neural networks. Under a realizability assumption and a mild geometric condition on the utility function class, our algorithm achieves a regret bound of $\tilde{\mathcal{O}}(\sqrt{T})$, where $T$ denotes the total number of rounds. Our result establishes that sharp $\tilde{\mathcal{O}}(\sqrt{T})$-regret is attainable even with neural network-based utilities, without relying on strong assumptions such as neural tangent kernel approximations. To the best of our knowledge, our proposed method is the first computationally tractable algorithm for MNL contextual bandits with non-linear utilities that provably attains $\tilde{\mathcal{O}}(\sqrt{T})$ regret. Comprehensive numerical experiments validate the effectiveness of our approach, showing robust performance not only in realizable settings but also in scenarios with model misspecification.

Applications · Time Series

Jiaming Ma, Binwu Wang, Guanjun Wang, Kuo Yang, Zhengyang Zhou, Pengkun Wang, Xu Wang, Yang Wang

The effectiveness of Spatiotemporal Graph Neural Networks (STGNNs) critically hinges on the quality of the underlying graph topology. While end-to-end adaptive graph learning methods have demonstrated promising results in capturing latent spatiotemporal dependencies, they often suffer from high computational complexity and limited expressive capacity. In this paper, we propose MAGE for efficient spatiotemporal forecasting. We first conduct a theoretical analysis demonstrating that the ReLU activation function employed in existing methods amplifies edge-level noise during graph topology learning, thereby compromising the fidelity of the learned graph structures. To enhance model expressiveness, we introduce a sparse yet balanced mixture-of-experts strategy, where each expert perceives the unique underlying graph through kernel-based functions and operates with linear complexity relative to the number of nodes. The sparsity mechanism ensures that each node interacts exclusively with compatible experts, while the balancing mechanism promotes uniform activation across all experts, enabling diverse and adaptive graph representations. Furthermore, we theoretically establish that a single graph convolution using the learned graph in MAGE is mathematically equivalent to multiple convolutional steps under conventional graphs. We evaluate MAGE against advanced baselines on multiple real-world spatiotemporal datasets. MAGE achieves competitive performance while maintaining strong computational efficiency.

Applications · Neuroscience, Cognitive Science

Wenjie Wei, Malu Zhang, Jieyuan (Eric) Zhang, Ammar Belatreche, Shuai Wang, Yimeng Shan, Hanwen Liu, Honglin Cao, Guoqing Wang, Yang Yang 等

Spiking Neural Networks (SNNs) offer an energy-efficient paradigm for machine intelligence, but their continued scaling poses challenges for resource-limited deployment. Despite recent advances in binary SNNs, the storage and computational demands remain substantial for large-scale networks. To further explore the compression and acceleration potential of SNNs, we propose Sub-bit Spiking Neural Networks (S$^2$NNs) that represent weights with less than one bit. Specifically, we first establish an S$^2$NN baseline by leveraging the clustering patterns of kernels in well-trained binary SNNs. This baseline is highly efficient but suffers from \textit{outlier-induced codeword selection bias} during training. To mitigate this issue, we propose an \textit{outlier-aware sub-bit weight quantization} (OS-Quant) method, which optimizes codeword selection by identifying and adaptively scaling outliers. Furthermore, we propose a \textit{membrane potential-based feature distillation} (MPFD) method, improving the performance of highly compressed S$^2$NN via more precise guidance from a teacher model. Extensive results on vision reveal that S$^2$NN outperforms existing quantized SNNs in both performance and efficiency, making it promising for edge computing applications.

Computer Vision · Image and Video Generation

Yuyang Hu, Kangfu Mei, Mojtaba Ardakani, Ulugbek Kamilov, Peyman Milanfar, Mauricio Delbracio

Diffusion models show promise for image restoration, but existing methods often struggle with inconsistent fidelity and undesirable artifacts. To address this, we introduce Kernel Density Steering (KDS), a novel inference-time framework promoting robust, high-fidelity outputs through explicit local mode-seeking. KDS employs an $N$-particle ensemble of diffusion samples, computing patch-wise kernel density estimation gradients from their collective outputs. These gradients steer patches in each particle towards shared, higher-density regions identified within the ensemble. This collective local mode-seeking mechanism, acting as "collective wisdom", steers samples away from spurious modes prone to artifacts, arising from independent sampling or model imperfections, and towards more robust, high-fidelity structures. This allows us to obtain better quality samples at the expense of higher compute by simultaneously sampling multiple particles. As a plug-and-play framework, KDS requires no retraining or external verifiers, seamlessly integrating with various diffusion samplers. Extensive numerical validations demonstrate KDS substantially improves both quantitative and qualitative performance on challenging real-world super-resolution and image inpainting tasks.

Elliot Epstein, Rajat Vadiraj Dwaraknath, Thanawat Sornwanee, John Winnicki, Jerry Liu

We propose a method for density estimation that leverages an estimated score function to debias kernel density estimation (SD-KDE). In our approach, each data point is adjusted by taking a single step along the score function with a specific choice of step size, followed by standard KDE with a modified bandwidth. The step size and modified bandwidth are chosen to remove the leading order bias in the KDE, improving the asymptotic convergence rate. Our experiments on synthetic tasks in 1D, 2D and on MNIST, demonstrate that our proposed SD-KDE method significantly reduces the mean integrated squared error compared to the standard Silverman KDE, even with noisy estimates in the score function. These results underscore the potential of integrating score-based corrections into nonparametric density estimation.

Theory · Learning Theory

Andrea Della Vecchia, Arnaud Mavakala Watusadisi, Ernesto De Vito, Lorenzo Rosasco

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.

General Machine Learning · Representation Learning

Arman Behnam, Binghui Wang

Causal representation learning in the anti-causal setting—labels cause features rather than the reverse—presents unique challenges requiring specialized approaches. We propose Anti-Causal Invariant Abstractions (ACIA), a novel measure-theoretic framework for anti-causal representation learning. ACIA employs a two-level design: low-level representations capture how labels generate observations, while high-level representations learn stable causal patterns across environment-specific variations. ACIA addresses key limitations of existing approaches by: (1) accommodating prefect and imperfect interventions through interventional kernels, (2) eliminating dependency on explicit causal structures, (3) handling high-dimensional data effectively, and (4) providing theoretical guarantees for out-of-distribution generalization. Experiments on synthetic and real-world medical datasets demonstrate that ACIA consistently outperforms state-of-the-art methods in both accuracy and invariance metrics. Furthermore, our theoretical results establish tight bounds on performance gaps between training and unseen environments, confirming the efficacy of our approach for robust anti-causal learning. {{Code is available at \url{https://github.com/ArmanBehnam/ACIA}}}.

Deep Learning · Generative Models and Autoencoders

Yue Song, Andy Keller, Sevan Brodjian, Takeru Miyato, Yisong Yue, Pietro Perona, Max Welling

Orientation-rich images, such as fingerprints and textures, often exhibit coherent angular directional patterns that are challenging to model using standard generative approaches based on isotropic Euclidean diffusion. Motivated by the role of phase synchronization in biological systems, we propose a score-based generative model built on periodic domains by leveraging stochastic Kuramoto dynamics in the diffusion process. In neural and physical systems, Kuramoto models capture synchronization phenomena across coupled oscillators -- a behavior that we re-purpose here as an inductive bias for structured image generation. In our framework, the forward process performs \textit{synchronization} among phase variables through globally or locally coupled oscillator interactions and attraction to a global reference phase, gradually collapsing the data into a low-entropy von Mises distribution. The reverse process then performs \textit{desynchronization}, generating diverse patterns by reversing the dynamics with a learned score function. This approach enables structured destruction during forward diffusion and a hierarchical generation process that progressively refines global coherence into fine-scale details. We implement wrapped Gaussian transition kernels and periodicity-aware networks to account for the circular geometry. Our method achieves competitive results on general image benchmarks and significantly improves generation quality on orientation-dense datasets like fingerprints and textures. Ultimately, this work demonstrates the promise of biologically inspired synchronization dynamics as structured priors in generative modeling.

Theory · Learning Theory

Touqeer Ahmad, Mohammadreza Mousavi Kalan, François Portier, Gilles Stupfler

Synthetic oversampling of minority examples using SMOTE and its variants is a leading strategy for addressing imbalanced classification problems. Despite the success of this approach in practice, its theoretical foundations remain underexplored. We develop a theoretical framework to analyze the behavior of SMOTE and related methods when classifiers are trained on synthetic data. We first derive a uniform concentration bound on the discrepancy between the empirical risk over synthetic minority samples and the population risk on the true minority distribution. We then provide a nonparametric excess risk guarantee for kernel-based classifiers trained using such synthetic data. These results lead to practical guidelines for better parameter tuning of both SMOTE and the downstream learning algorithm. Numerical experiments are provided to illustrate and support the theoretical findings.

General Machine Learning · Causality

Bariscan Bozkurt, Houssam Zenati, Dimitri Meunier, Liyuan Xu, Arthur Gretton

We study the problem of causal function estimation in the Proxy Causal Learning (PCL) framework, where confounders are not observed but proxies for the confounders are available. Two main approaches have been proposed: outcome bridge-based and treatment bridge-based methods. In this work, we propose two kernel-based doubly robust estimators that combine the strengths of both approaches, and naturally handle continuous and high-dimensional variables. Our identification strategy builds on a recent density ratio-free method for treatment bridge-based PCL; furthermore, in contrast to previous approaches, it does not require indicator functions or kernel smoothing over the treatment variable. These properties make it especially well-suited for continuous or high-dimensional treatments. By using kernel mean embeddings, we propose the first density-ratio free doubly robust estimators for proxy causal learning, which have closed form solutions and strong uniform consistency guarantees. Our estimators outperform existing methods on PCL benchmarks, including a prior doubly robust method that requires both kernel smoothing and density ratio estimation.

Probabilistic Methods

Wen Dong

As machine learning increasingly relies on large, opaque foundation models powering generative and agentic AI, deploying these systems in safety-critical settings demands rigorous guarantees on their generalization beyond training data. PAC-Bayes theory offers principled certificates linking training performance to generalization risk, yet existing approaches are rarely practical: simple theoretical priors yield vacuous bounds, while data-dependent priors trained separately are computationally costly or introduce bias. To bridge this fundamental gap, we propose a localized PAC-Bayes prior—a structured, computationally efficient prior softly concentrated near parameters favored during standard training, enabling effective exploration without costly data splits. By integrating this localized prior directly into standard training loss, we produce practically tight generalization certificates without workflow disruption. Theoretically, under standard neural tangent kernel assumptions, our bound shrinks as networks widen and datasets grow, becoming negligible in practical regimes. Empirically, we certify generalization across image classification, NLP fine-tuning, and semantic segmentation, typically within three percentage points of test errors at ImageNet scale, while providing rigorous guarantees for individual predictions, selective rejection, and robustness.

Probabilistic Methods · Bayesian Models and Methods

Joseph Wilson, Chris van der Heide, Liam Hodgkinson, Fred Roosta

While neural networks have demonstrated impressive performance across various tasks, accurately quantifying uncertainty in their predictions is essential to ensure their trustworthiness and enable widespread adoption in critical systems. Several Bayesian uncertainty quantification (UQ) methods exist that are either cheap or reliable, but not both. We propose a post-hoc, sampling-based UQ method for overparameterized networks at the end of training. Our approach constructs efficient and meaningful deep ensembles by employing a (stochastic) gradient-descent sampling process on appropriately linearized networks. We demonstrate that our method effectively approximates the posterior of a Gaussian Process using the empirical Neural Tangent Kernel. Through a series of numerical experiments, we show that our method not only outperforms competing approaches in computational efficiency--often reducing costs by multiple factors--but also maintains state-of-the-art performance across a variety of UQ metrics for both regression and classification tasks.