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How to obtain informative representations of molecules is a crucial prerequisite in AI-driven drug design and discovery. Recent researches abstract molecules as graphs and employ Graph Neural Networks (GNNs) for molecular representation…

Biomolecules · Quantitative Biology 2020-10-30 Yu Rong , Yatao Bian , Tingyang Xu , Weiyang Xie , Ying Wei , Wenbing Huang , Junzhou Huang

Graph representation learning nowadays becomes fundamental in analyzing graph-structured data. Inspired by recent success of contrastive methods, in this paper, we propose a novel framework for unsupervised graph representation learning by…

Machine Learning · Computer Science 2020-07-14 Yanqiao Zhu , Yichen Xu , Feng Yu , Qiang Liu , Shu Wu , Liang Wang

Semi-supervised learning (SSL) has tremendous value in practice due to its ability to utilize both labeled data and unlabelled data. An important class of SSL methods is to naturally represent data as graphs such that the label information…

Machine Learning · Computer Science 2021-03-01 Zixing Song , Xiangli Yang , Zenglin Xu , Irwin King

We propose a supervised learning approach for predicting an underlying graph from a set of graph signals. Our approach is based on linear regression. In the linear regression model, we predict edge-weights of a graph as the output, given a…

Information Theory · Computer Science 2018-11-06 Arun Venkitaraman , Hermina Petric Maretic , Saikat Chatterjee , Pascal Frossard

Machine learning techniques have recently been adopted in various applications in medicine, biology, chemistry, and material engineering. An important task is to predict the properties of molecules, which serves as the main subroutine in…

Machine Learning · Computer Science 2019-11-12 Shengchao Liu , Mehmet Furkan Demirel , Yingyu Liang

Graphs serve as versatile data structures in numerous real-world domains-including social networks, molecular biology, and knowledge graphs-by capturing intricate relational information among entities. Among graph-based learning techniques,…

Machine Learning · Computer Science 2025-05-21 Chou-Ying Hsieh , Chun-Fu Jang , Cheng-En Hsieh , Qian-Hui Chen , Sy-Yen Kuo

Graph representation learning plays a vital role in processing graph-structured data. However, prior arts on graph representation learning heavily rely on labeling information. To overcome this problem, inspired by the recent success of…

Machine Learning · Computer Science 2021-07-19 Ming Jin , Yizhen Zheng , Yuan-Fang Li , Chen Gong , Chuan Zhou , Shirui Pan

Graph is a universe data structure that is widely used to organize data in real-world. Various real-word networks like the transportation network, social and academic network can be represented by graphs. Recent years have witnessed the…

Machine Learning · Computer Science 2021-11-23 Xueyi Liu , Jie Tang

In the last decade or so, we have witnessed deep learning reinvigorating the machine learning field. It has solved many problems in the domains of computer vision, speech recognition, natural language processing, and various other tasks…

Machine Learning · Computer Science 2021-09-09 Lilapati Waikhom , Ripon Patgiri

Representation learning on graphs has been gaining attention due to its wide applicability in predicting missing links, and classifying and recommending nodes. Most embedding methods aim to preserve certain properties of the original graph…

Social and Information Networks · Computer Science 2019-09-13 Palash Goyal , Di Huang , Sujit Rokka Chhetri , Arquimedes Canedo , Jaya Shree , Evan Patterson

Graph Representation Learning (GRL) has become essential for modern graph data mining and learning tasks. GRL aims to capture the graph's structural information and exploit it in combination with node and edge attributes to compute…

Machine Learning · Computer Science 2021-09-08 Marinos Poiitis , Pavlos Sermpezis , Athena Vakali

With the rising interest in graph representation learning, a variety of approaches have been proposed to effectively capture a graph's properties. While these approaches have improved performance in graph machine learning tasks compared to…

Machine Learning · Computer Science 2019-10-09 Antonia Gogoglou , C. Bayan Bruss , Keegan E. Hines

Unsupervised graph representation learning has emerged as a powerful tool to address real-world problems and achieves huge success in the graph learning domain. Graph contrastive learning is one of the unsupervised graph representation…

Machine Learning · Computer Science 2022-03-08 Haoran Yang , Hongxu Chen , Shirui Pan , Lin Li , Philip S. Yu , Guandong Xu

Subgraph representation learning based on Graph Neural Network (GNN) has exhibited broad applications in scientific advancements, such as predictions of molecular structure-property relationships and collective cellular function. In…

Machine Learning · Computer Science 2022-10-17 Yili Shen , Xiao Liu , Cheng-Wei Ju , Jiaxu Yan , Jun Yi , Zhou Lin , Hui Guan

Graph Neural Networks have shown excellent performance on semi-supervised classification tasks. However, they assume access to a graph that may not be often available in practice. In the absence of any graph, constructing k-Nearest Neighbor…

Machine Learning · Computer Science 2021-02-23 Vijay Lingam , Arun Iyer , Rahul Ragesh

Graph Neural Networks (GNNs) have attracted increasing attention in recent years and have achieved excellent performance in semi-supervised node classification tasks. The success of most GNNs relies on one fundamental assumption, i.e., the…

Machine Learning · Computer Science 2024-12-03 Junchao Lin , Yuan Wan , Jingwen Xu , Xingchen Qi

Self-supervised learning (SSL) of graph neural networks is emerging as a promising way of leveraging unlabeled data. Currently, most methods are based on contrastive learning adapted from the image domain, which requires view generation and…

Machine Learning · Computer Science 2022-07-12 Yaochen Xie , Zhao Xu , Shuiwang Ji

Recommender systems (RecSys) are essential for online platforms, providing personalized suggestions to users within a vast sea of information. Self-supervised graph learning seeks to harness high-order collaborative filtering signals…

Information Retrieval · Computer Science 2025-07-18 Weizhi Zhang , Liangwei Yang , Zihe Song , Henrry Peng Zou , Ke Xu , Yuanjie Zhu , Philip S. Yu

This paper studies learning the representations of whole graphs in both unsupervised and semi-supervised scenarios. Graph-level representations are critical in a variety of real-world applications such as predicting the properties of…

Machine Learning · Computer Science 2020-01-20 Fan-Yun Sun , Jordan Hoffmann , Vikas Verma , Jian Tang

Graph neural networks (GNNs) work well when the graph structure is provided. However, this structure may not always be available in real-world applications. One solution to this problem is to infer a task-specific latent structure and then…

Machine Learning · Computer Science 2021-11-02 Bahare Fatemi , Layla El Asri , Seyed Mehran Kazemi