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Graph similarity computation aims to predict a similarity score between one pair of graphs to facilitate downstream applications, such as finding the most similar chemical compounds similar to a query compound or Fewshot 3D Action…

Machine Learning · Computer Science 2021-01-06 Haoyan Xu , Ziheng Duan , Jie Feng , Runjian Chen , Qianru Zhang , Zhongbin Xu , Yueyang Wang

Structured data, such as graphs, is vital in machine learning due to its capacity to capture complex relationships and interactions. In recent years, the Fused Gromov-Wasserstein (FGW) distance has attracted growing interest because it…

Machine Learning · Computer Science 2025-09-29 Yikun Bai , Shuang Wang , Huy Tran , Hengrong Du , Juexin Wang , Soheil Kolouri

Graph-based clustering has shown promising performance in many tasks. A key step of graph-based approach is the similarity graph construction. In general, learning graph in kernel space can enhance clustering accuracy due to the…

Machine Learning · Computer Science 2019-05-22 Zhao Kang , Honghui Xu , Boyu Wang , Hongyuan Zhu , Zenglin Xu

Concept Factorization (CF) models have attracted widespread attention due to their excellent performance in data clustering. In recent years, many variant models based on CF have achieved great success in clustering by taking into account…

Machine Learning · Computer Science 2025-05-07 Zhengqin Yang , Di Wu , Jia Chen , Xin Luo

We present clustering methods for multivariate data exploiting the underlying geometry of the graphical structure between variables. As opposed to standard approaches that assume known graph structures, we first estimate the edge structure…

Methodology · Statistics 2015-09-28 Sayantan Banerjee , Rehan Akbani , Veerabhadran Baladandayuthapani

An autonomous variational inference algorithm for arbitrary graphical models requires the ability to optimize variational approximations over the space of model parameters as well as over the choice of tractable families used for the…

Machine Learning · Computer Science 2012-07-19 Eric P. Xing , Michael I. Jordan , Stuart Russell

Contrastive learning has shown great promise in the field of graph representation learning. By manually constructing positive/negative samples, most graph contrastive learning methods rely on the vector inner product based similarity metric…

Machine Learning · Computer Science 2022-07-27 Yuehui Han , Le Hui , Haobo Jiang , Jianjun Qian , Jin Xie

The paper discusses a pooling mechanism to induce subsampling in graph structured data and introduces it as a component of a graph convolutional neural network. The pooling mechanism builds on the Non-Negative Matrix Factorization (NMF) of…

Machine Learning · Computer Science 2019-09-10 Davide Bacciu , Luigi Di Sotto

We propose a learning framework for graph kernels, which is theoretically grounded on regularizing optimal transport. This framework provides a novel optimal transport distance metric, namely Regularized Wasserstein (RW) discrepancy, which…

Machine Learning · Computer Science 2021-10-11 Asiri Wijesinghe , Qing Wang , Stephen Gould

A fundamental challenge in data science is to match disparate point sets with each other. While optimal transport efficiently minimizes point displacements under a bijectivity constraint, it is inherently sensitive to rotations. Conversely,…

Computational Geometry · Computer Science 2026-04-17 Guillaume Houry , Jean Feydy , François-Xavier Vialard

In this work, we study the problem of partitioning a set of graphs into different groups such that the graphs in the same group are similar while the graphs in different groups are dissimilar. This problem was rarely studied previously,…

Machine Learning · Computer Science 2023-02-07 Jinyu Cai , Yi Han , Wenzhong Guo , Jicong Fan

Searching by chemical and structural analogy is one of the most commonly used and successful approaches to materials discovery. However, formulating this task for algorithmic implementation raises the question of how we define similar…

Materials Science · Physics 2026-02-27 Matthew A. H. Walker , Zibo Zhou , Junayd Ul Islam , Keith T. Butler

Graph clustering is essential in graph analysis for revealing structural patterns and node communities. Despite recent advances in self-supervised contrastive learning that have improved clustering via structural and attribute signals,…

Machine Learning · Computer Science 2026-05-28 Lei Zhang , Fubo Sun , Haipeng Yang , Zhong Guan , Likang Wu

Graph Structure Learning (GSL) has demonstrated considerable potential in the analysis of graph-unknown non-Euclidean data across a wide range of domains. However, constructing an end-to-end graph structure learning model poses a challenge…

Machine Learning · Computer Science 2023-12-18 Xiaolong Fan , Maoguo Gong , Yue Wu , Zedong Tang , Jieyi Liu

Graph clustering problems typically aim to partition the graph nodes such that two nodes belong to the same partition set if and only if they are similar. Correlation Clustering is a graph clustering formulation which: (1) takes as input a…

Social and Information Networks · Computer Science 2021-10-19 Jimit Majmudar , Stephen Vavasis

Nonnegative Matrix Factorization (NMF) has been continuously evolving in several areas like pattern recognition and information retrieval methods. It factorizes a matrix into a product of 2 low-rank non-negative matrices that will define…

Machine Learning · Computer Science 2013-04-04 Jing-Yan Wang , Mustafa AbdulJabbar

We derive an efficient method to perform clustering of nodes in Gaussian graphical models directly from sample data. Nodes are clustered based on the similarity of their network neighborhoods, with edge weights defined by partial…

Machine Learning · Computer Science 2019-10-08 Keith Dillon

Graphs are ubiquitous in modelling relational structures. Recent endeavours in machine learning for graph-structured data have led to many architectures and learning algorithms. However, the graph used by these algorithms is often…

Machine Learning · Statistics 2020-06-25 Soumyasundar Pal , Saber Malekmohammadi , Florence Regol , Yingxue Zhang , Yishi Xu , Mark Coates

Gaussian Graphical Models (GGMs) are widely used in high-dimensional data analysis to synthesize the interaction between variables. In many applications, such as genomics or image analysis, graphical models rely on sparsity and clustering…

Machine Learning · Statistics 2026-03-25 Do Edmond Sanou , Christophe Ambroise , Geneviève Robin

Collaborative filtering (CF) is an essential technique in recommender systems that provides personalized recommendations by only leveraging user-item interactions. However, most CF methods represent users and items as fixed points in the…

Information Retrieval · Computer Science 2024-07-02 Haoxuan Li , Yuanxin Ouyang , Zhuang Liu , Wenge Rong , Zhang Xiong