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Predicating macroscopic influences of drugs on human body, like efficacy and toxicity, is a central problem of small-molecule based drug discovery. Molecules can be represented as an undirected graph, and we can utilize graph convolution…

Machine Learning · Computer Science 2017-09-19 Junying Li , Deng Cai , Xiaofei He

Graph representation learning (GRL) has emerged as a powerful technique for solving graph analytics tasks. It can effectively convert discrete graph data into a low-dimensional space where the graph structural information and graph…

Social and Information Networks · Computer Science 2023-09-21 Chunyu Miao , Chenxuan Xie , Jiajun Zhou , Shanqing Yu , Lina Chen , Qi Xuan

Graph kernels are kernel methods measuring graph similarity and serve as a standard tool for graph classification. However, the use of kernel methods for node classification, which is a related problem to graph representation learning, is…

Machine Learning · Computer Science 2019-10-08 Yu Tian , Long Zhao , Xi Peng , Dimitris N. Metaxas

Graph Neural Networks (GNNs) are efficient approaches to process graph-structured data. Modelling long-distance node relations is essential for GNN training and applications. However, conventional GNNs suffer from bad performance in…

Machine Learning · Computer Science 2020-05-19 Deli Chen , Xiaoqian Liu , Yankai Lin , Peng Li , Jie Zhou , Qi Su , Xu Sun

Graph embedding is an important approach for graph analysis tasks such as node classification and link prediction. The goal of graph embedding is to find a low dimensional representation of graph nodes that preserves the graph information.…

Machine Learning · Computer Science 2019-08-27 Mahsa Ghorbani , Mahdieh Soleymani Baghshah , Hamid R. Rabiee

Digraph Representation Learning (DRL) aims to learn representations for directed homogeneous graphs (digraphs). Prior work in DRL is largely constrained (e.g., limited to directed acyclic graphs), or has poor generalizability across tasks…

Machine Learning · Computer Science 2022-09-30 Honglu Zhou , Advith Chegu , Samuel S. Sohn , Zuohui Fu , Gerard de Melo , Mubbasir Kapadia

Graph Neural Networks (GNNs) and their message passing framework that leverages both structural and feature information, have become a standard method for solving graph-based machine learning problems. However, these approaches still…

Machine Learning · Computer Science 2024-11-20 Simon Delarue , Thomas Bonald , Tiphaine Viard

Graph convolutional networks (GCNs) have been successfully applied in node classification tasks of network mining. However, most of these models based on neighborhood aggregation are usually shallow and lack the "graph pooling" mechanism,…

Social and Information Networks · Computer Science 2019-06-11 Fenyu Hu , Yanqiao Zhu , Shu Wu , Liang Wang , Tieniu Tan

Many real-world graphs (networks) are heterogeneous with different types of nodes and edges. Heterogeneous graph embedding, aiming at learning the low-dimensional node representations of a heterogeneous graph, is vital for various…

Social and Information Networks · Computer Science 2021-12-15 Wentao Xu , Yingce Xia , Weiqing Liu , Jiang Bian , Jian Yin , Tie-Yan Liu

Temporal Graph Neural Networks (TGNNs) have gained growing attention for modeling and predicting structures in temporal graphs. However, existing TGNNs primarily focus on pairwise interactions while overlooking higher-order structures that…

Machine Learning · Computer Science 2025-05-22 Jingzhe Liu , Zhigang Hua , Yan Xie , Bingheng Li , Harry Shomer , Yu Song , Kaveh Hassani , Jiliang Tang

Graph neural networks (GNNs) achieve remarkable success in graph-based semi-supervised node classification, leveraging the information from neighboring nodes to improve the representation learning of target node. The success of GNNs at node…

Machine Learning · Computer Science 2020-07-28 Bingbing Xu , Junjie Huang , Liang Hou , Huawei Shen , Jinhua Gao , Xueqi Cheng

Temporal link prediction, aiming to predict future edges between paired nodes in a dynamic graph, is of vital importance in diverse applications. However, existing methods are mainly built upon uniform Euclidean space, which has been found…

Machine Learning · Computer Science 2023-05-04 Qijie Bai , Changli Nie , Haiwei Zhang , Dongming Zhao , Xiaojie Yuan

Link prediction is one important application of graph neural networks (GNNs). Most existing GNNs for link prediction are based on one-dimensional Weisfeiler-Lehman (1-WL) test. 1-WL-GNNs first compute node representations by iteratively…

Machine Learning · Computer Science 2022-06-22 Yang Hu , Xiyuan Wang , Zhouchen Lin , Pan Li , Muhan Zhang

Unsupervised node representation learning aims to obtain meaningful node embeddings without relying on node labels. To achieve this, graph convolution, which aggregates information from neighboring nodes, is commonly employed to encode node…

Machine Learning · Computer Science 2025-12-18 Sunwoo Kim , Soo Yong Lee , Kyungho Kim , Hyunjin Hwang , Jaemin Yoo , Kijung Shin

Graph representation learning models aim to represent the graph structure and its features into low-dimensional vectors in a latent space, which can benefit various downstream tasks, such as node classification and link prediction. Due to…

Machine Learning · Computer Science 2023-04-27 Thanh Sang Nguyen , Jooho Lee , Van Thuy Hoang , O-Joun Lee

By leveraging recent progress of stochastic gradient descent methods, several works have shown that graphs could be efficiently laid out through the optimization of a tailored objective function. In the meantime, Deep Learning (DL)…

Machine Learning · Computer Science 2021-08-11 Loann Giovannangeli , Frederic Lalanne , David Auber , Romain Giot , Romain Bourqui

This paper presents a novel graph-based deep learning model for tasks involving relations between two nodes (edge-centric tasks), where the focus lies on predicting relationships and interactions between pairs of nodes rather than node…

Machine Learning · Computer Science 2025-07-08 Eugenio Borzone , Leandro Di Persia , Matias Gerard

Hypergraph offers a framework to depict the multilateral relationships in real-world complex data. Predicting higher-order relationships, i.e hyperedge, becomes a fundamental problem for the full understanding of complicated interactions.…

Social and Information Networks · Computer Science 2021-06-15 Changlin Wan , Muhan Zhang , Wei Hao , Sha Cao , Pan Li , Chi Zhang

In recent years, graph neural networks (GNNs) have emerged as a promising tool for solving machine learning problems on graphs. Most GNNs are members of the family of message passing neural networks (MPNNs). There is a close connection…

Machine Learning · Computer Science 2023-03-01 Giannis Nikolentzos , Michail Chatzianastasis , Michalis Vazirgiannis

We propose a hierarchical graph neural network (GNN) model that learns how to cluster a set of images into an unknown number of identities using a training set of images annotated with labels belonging to a disjoint set of identities. Our…

Computer Vision and Pattern Recognition · Computer Science 2021-07-20 Yifan Xing , Tong He , Tianjun Xiao , Yongxin Wang , Yuanjun Xiong , Wei Xia , David Wipf , Zheng Zhang , Stefano Soatto