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Generating molecular graphs is a challenging task due to their discrete nature and the competitive objectives involved. Diffusion models have emerged as SOTA approaches in data generation across various modalities. For molecular graphs,…

Machine Learning · Computer Science 2025-01-08 Prashanth Pombala , Gerrit Grossmann , Verena Wolf

This paper is concerned with the construction of discrete counterparts of the Laplace-Beltrami operator on Riemannian manifolds that can be effectively used in the numerical solution of partial differential equations. Since existing…

Numerical Analysis · Mathematics 2026-04-09 Mihai Bucataru , Dragoş Manea

Hypergraph data, which capture multi-way interactions among entities, are increasingly prevalent in the big data era. Generating new hyperlinks from an observed, usually high-dimensional hypergraph is an important yet challenging task with…

Methodology · Statistics 2026-05-14 Shihao Wu , Junyi Yang , Gongjun Xu , Ji Zhu

Recent work in theoretical computer science and scientific computing has focused on nearly-linear-time algorithms for solving systems of linear equations. While introducing several novel theoretical perspectives, this work has yet to lead…

Numerical Analysis · Computer Science 2010-05-19 Petros Drineas , Michael W. Mahoney

We explore the problem of computationally generating special `prime' images that produce optical illusions when physically arranged and viewed in a certain way. First, we propose a formal definition for this problem. Next, we introduce…

Computer Vision and Pattern Recognition · Computer Science 2023-12-08 Ryan Burgert , Xiang Li , Abe Leite , Kanchana Ranasinghe , Michael S. Ryoo

A hypergraph spectral sparsifier of a hypergraph $G$ is a weighted subgraph $H$ that approximates the Laplacian of $G$ to a specified precision. Recent work has shown that similar to ordinary graphs, there exist $\widetilde{O}(n)$-size…

Data Structures and Algorithms · Computer Science 2025-02-07 Sanjeev Khanna , Huan Li , Aaron Putterman

Diffusion generative models have excelled at diverse image generation and reconstruction tasks across fields. A less explored avenue is their application to discriminative tasks involving regression or classification problems. The…

Cosmology and Nongalactic Astrophysics · Physics 2025-02-26 Nayantara Mudur , Carolina Cuesta-Lazaro , Douglas P. Finkbeiner

We develop a novel parallel decomposition strategy for unweighted, undirected graphs, based on growing disjoint connected clusters from batches of centers progressively selected from yet uncovered nodes. With respect to similar previous…

Distributed, Parallel, and Cluster Computing · Computer Science 2015-02-09 Matteo Ceccarello , Andrea Pietracaprina , Geppino Pucci , Eli Upfal

Denoising-based models, including diffusion and flow matching, have led to substantial advances in graph generation. Despite this progress, such models remain constrained by two fundamental limitations: a computational cost that scales…

Machine Learning · Computer Science 2026-04-02 Yoann Boget , Pablo Strasser , Alexandros Kalousis

We introduce a framework for designing efficient diffusion models for $d$-dimensional symmetric-space Riemannian manifolds, including the torus, sphere, special orthogonal group and unitary group. Existing manifold diffusion models often…

Machine Learning · Computer Science 2025-05-29 Oren Mangoubi , Neil He , Nisheeth K. Vishnoi

The graph partitioning problem has many applications in scientific computing such as computer aided design, data mining, image compression and other applications with sparse-matrix vector multiplications as a kernel operation. In many cases…

Data Structures and Algorithms · Computer Science 2016-01-08 Foad Lotfifar , Matthew Johnson

Diffusion models form an important class of generative models today, accounting for much of the state of the art in cutting edge AI research. While numerous extensions beyond image and video generation exist, few of such approaches address…

Machine Learning · Computer Science 2025-04-30 Hao Luan , See-Kiong Ng , Chun Kai Ling

We present an efficient algorithm for solving local linear systems with a boundary condition using the Green's function of a connected induced subgraph related to the system. We introduce the method of using the Dirichlet heat kernel…

Data Structures and Algorithms · Computer Science 2015-08-03 Fan Chung , Olivia Simpson

Graph diffusion models have made significant progress in learning structured graph data and have demonstrated strong potential for predictive tasks. Existing approaches typically embed node, edge, and graph-level features into a unified…

Machine Learning · Computer Science 2025-12-12 Yisen Gao , Xingcheng Fu , Qingyun Sun , Jianxin Li , Xianxian Li

A central problem in data analysis is the low dimensional representation of high dimensional data, and the concise description of its underlying geometry and density. In the analysis of large scale simulations of complex dynamical systems,…

Numerical Analysis · Mathematics 2007-05-23 Boaz Nadler , Stephane Lafon , Ronald R. Coifman , Ioannis G. Kevrekidis

Finding frequently occurring subgraph patterns or network motifs in neural architectures is crucial for optimizing efficiency, accelerating design, and uncovering structural insights. However, as the subgraph size increases,…

Machine Learning · Computer Science 2026-02-04 Yikang Yang , Zhengxin Yang , Minghao Luo , Luzhou Peng , Hongxiao Li , Wanling Gao , Lei Wang , Jianfeng Zhan

A distributed algorithm performs local computations on pieces of input and communicates the results through given communication links. When processing a massive graph in a distributed algorithm, local outputs must be configured as a…

Distributed, Parallel, and Cluster Computing · Computer Science 2016-12-06 Fan Chung , Olivia Simpson

Diffusion models have excelled in generating natural images and are now being adapted to a variety of data types, including graphs. However, conventional models often rely on Gaussian or categorical diffusion processes, which can struggle…

Machine Learning · Computer Science 2024-10-08 Xinyang Liu , Yilin He , Bo Chen , Mingyuan Zhou

Diffusion models have achieved remarkable progress in high-fidelity image, video, and audio generation, yet inference remains computationally expensive. Nevertheless, current diffusion acceleration methods based on distributed parallelism…

Computer Vision and Pattern Recognition · Computer Science 2026-02-26 Euisoo Jung , Byunghyun Kim , Hyunjin Kim , Seonghye Cho , Jae-Gil Lee

Let $X=(V, E)$ be a finite regular graph and $H_t(u, v), \, u, v \in V$, the heat kernel on $X$. We prove that, if the graph $X$ is bipartite and has four distinct Laplacian eigenvalues, the ratio $H_t(u, v)/H_t(u, u), \, u, v \in V,$ is…

Combinatorics · Mathematics 2022-01-28 Tasuku Kubo , Ryuya Namba