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Graph neural networks (GNNs) demonstrate great performance in compound property and activity prediction due to their capability to efficiently learn complex molecular graph structures. However, two main limitations persist including…

Biomolecules · Quantitative Biology 2023-10-10 Apakorn Kengkanna , Masahito Ohue

Graph sparsification is a powerful tool to approximate an arbitrary graph and has been used in machine learning over homogeneous graphs. In heterogeneous graphs such as knowledge graphs, however, sparsification has not been systematically…

Machine Learning · Computer Science 2022-11-15 Chandan Chunduru , Chun Jiang Zhu , Blake Gains , Jinbo Bi

Disentangled representation learning has recently attracted a significant amount of attention, particularly in the field of image representation learning. However, learning the disentangled representations behind a graph remains largely…

Machine Learning · Computer Science 2020-06-11 Xiaojie Guo , Liang Zhao , Zhao Qin , Lingfei Wu , Amarda Shehu , Yanfang Ye

Learning node-level representations of heterophilic graphs is crucial for various applications, including fraudster detection and protein function prediction. In such graphs, nodes share structural similarity identified by the equivalence…

Machine Learning · Computer Science 2023-08-22 Asif Khan , Amos Storkey

Graphs are quickly emerging as a leading abstraction for the representation of data. One important application domain originates from an emerging discipline called "connectomics". Connectomics studies the brain as a graph; vertices…

Deep learning methods for graphs have seen rapid progress in recent years with much focus awarded to generalising Convolutional Neural Networks (CNN) to graph data. CNNs are typically realised by alternating convolutional and pooling layers…

Machine Learning · Computer Science 2020-06-04 Yaniv Shulman

In this paper, we study the graph classification problem from the graph homomorphism perspective. We consider the homomorphisms from $F$ to $G$, where $G$ is a graph of interest (e.g. molecules or social networks) and $F$ belongs to some…

Machine Learning · Computer Science 2020-07-03 Hoang NT , Takanori Maehara

Metric graphs are ubiquitous in science and engineering. For example, many data are drawn from hidden spaces that are graph-like, such as the cosmic web. A metric graph offers one of the simplest yet still meaningful ways to represent the…

Computational Geometry · Computer Science 2017-12-05 Tamal K. Dey , Dayu Shi , Yusu Wang

Graph representation learning (also called graph embeddings) is a popular technique for incorporating network structure into machine learning models. Unsupervised graph embedding methods aim to capture graph structure by learning a…

Social and Information Networks · Computer Science 2022-01-24 Andrew Stolman , Caleb Levy , C. Seshadhri , Aneesh Sharma

Graph embedding is a transformation of nodes of a network into a set of vectors. A good embedding should capture the underlying graph topology and structure, node-to-node relationship, and other relevant information about the graph, its…

Social and Information Networks · Computer Science 2021-12-02 Bogumił Kamiński , Łukasz Kraiński , Paweł Prałat , François Théberge

The graph partitioning problem is widely used and studied in many practical and theoretical applications. The multilevel strategies represent today one of the most effective and efficient generic frameworks for solving this problem on…

Data Structures and Algorithms · Computer Science 2012-04-04 Ilya Safro , Peter Sanders , Christian Schulz

Graph embedding learns low-dimensional representations for nodes in a graph and effectively preserves the graph structure. Recently, a significant amount of progress has been made toward this emerging research area. However, there are…

Machine Learning · Computer Science 2019-05-20 Yuan Yin , Zhewei Wei

Graph structure learning aims to learn connectivity in a graph from data. It is particularly important for many computer vision related tasks since no explicit graph structure is available for images for most cases. A natural way to…

Computer Vision and Pattern Recognition · Computer Science 2022-12-26 Yaohua Wang , FangYi Zhang , Ming Lin , Senzhang Wang , Xiuyu Sun , Rong Jin

Persistence diagrams (PDs), often characterized as sets of death and birth of homology class, have been known for providing a topological representation of a graph structure, which is often useful in machine learning tasks. Prior works rely…

Machine Learning · Computer Science 2022-09-29 Chau Pham , Trung Dang , Peter Chin

Biomedical networks (or graphs) are universal descriptors for systems of interacting elements, from molecular interactions and disease co-morbidity to healthcare systems and scientific knowledge. Advances in artificial intelligence,…

Machine Learning · Computer Science 2025-02-07 Michelle M. Li , Kexin Huang , Marinka Zitnik

Graphs are nowadays ubiquitous in the fields of signal processing and machine learning. As a tool used to express relationships between objects, graphs can be deployed to various ends: I) clustering of vertices, II) semi-supervised…

Machine Learning · Computer Science 2020-07-17 Carlos Lassance , Vincent Gripon , Gonzalo Mateos

While convolutional neural networks (CNNs) have recently made great strides in supervised classification of data structured on a grid (e.g. images composed of pixel grids), in several interesting datasets, the relations between features can…

Machine Learning · Computer Science 2018-11-02 Shrey Gadiya , Deepak Anand , Amit Sethi

Graph embedding techniques are pivotal in real-world machine learning tasks that operate on graph-structured data, such as social recommendation and protein structure modeling. Embeddings are mostly performed on the node level for learning…

Machine Learning · Computer Science 2022-04-26 Nan Wang , Lu Lin , Jundong Li , Hongning Wang

Graph neural networks (GNNs) demonstrate a robust capability for representation learning on graphs with complex structures, showcasing superior performance in various applications. The majority of existing GNNs employ a graph convolution…

Machine Learning · Computer Science 2025-02-19 Jinlu Wang , Jipeng Guo , Yanfeng Sun , Junbin Gao , Shaofan Wang , Yachao Yang , Baocai Yin

The rich information underlying graphs has inspired further investigation of unsupervised graph representation. Existing studies mainly depend on node features and topological properties within static graphs to create self-supervised…

Machine Learning · Computer Science 2026-05-27 Yiming Xu , Zhen Peng , Bin Shi , Xu Hua , Bo Dong