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Accurate molecular property prediction requires integrating complementary information from molecular structure and chemical semantics. In this work, we propose LGM-CL, a local-global multimodal contrastive learning framework that jointly…

Machine Learning · Computer Science 2026-02-02 Xiayu Liu , Zhengyi Lu , Yunhong Liao , Chan Fan , Hou-biao Li

In business analysis, providing effective recommendations is essential for enhancing company profits. The utilization of graph-based structures, such as bipartite graphs, has gained popularity for their ability to analyze complex data…

Information Retrieval · Computer Science 2025-01-14 Jiayang Wu , Wensheng Gan , Huashen Lu , Philip S. Yu

Self-supervised learning of graph neural networks (GNN) is in great need because of the widespread label scarcity issue in real-world graph/network data. Graph contrastive learning (GCL), by training GNNs to maximize the correspondence…

Machine Learning · Computer Science 2021-11-04 Susheel Suresh , Pan Li , Cong Hao , Jennifer Neville

Graph contrastive learning (GCL) learns node and graph representations by contrasting multiple views of the same graph. Existing methods typically rely on fixed, handcrafted views-usually a local and a global perspective, which limits their…

Machine Learning · Computer Science 2026-05-12 Yanan Zhao , Feng Ji , Jingyang Dai , Jiaze Ma , Keyue Jiang , Kai Zhao , Wee Peng Tay

Graph augmentation has received great attention in recent years for graph contrastive learning (GCL) to learn well-generalized node/graph representations. However, mainstream GCL methods often favor randomly disrupting graphs for…

Machine Learning · Computer Science 2024-05-03 Shiyin Tan , Dongyuan Li , Renhe Jiang , Ying Zhang , Manabu Okumura

For graph self-supervised learning (GSSL), masked autoencoder (MAE) follows the generative paradigm and learns to reconstruct masked graph edges or node features. Contrastive Learning (CL) maximizes the similarity between augmented views of…

Machine Learning · Computer Science 2023-10-25 Yuxiang Wang , Xiao Yan , Chuang Hu , Fangcheng Fu , Wentao Zhang , Hao Wang , Shuo Shang , Jiawei Jiang

This paper focuses on learning representation on the whole graph level in an unsupervised manner. Learning graph-level representation plays an important role in a variety of real-world issues such as molecule property prediction, protein…

Machine Learning · Computer Science 2024-01-08 Ge Wang , Zelin Zang , Jiangbin Zheng , Jun Xia , Stan Z. Li

Existing studies show that node representations generated by graph neural networks (GNNs) are vulnerable to adversarial attacks, such as unnoticeable perturbations of adjacent matrix and node features. Thus, it is requisite to learn robust…

Machine Learning · Computer Science 2022-04-29 Jiayan Guo , Shangyang Li , Yue Zhao , Yan Zhang

Various graph contrastive learning models have been proposed to improve the performance of learning tasks on graph datasets in recent years. While effective and prevalent, these models are usually carefully customized. In particular,…

Machine Learning · Computer Science 2021-11-01 Dongkuan Xu , Wei Cheng , Dongsheng Luo , Haifeng Chen , Xiang Zhang

Graph Contrastive Learning (GCL) is a powerful self-supervised learning framework that performs data augmentation through graph perturbations, with growing applications in the analysis of biological networks such as Gene Regulatory Networks…

Machine Learning · Computer Science 2026-02-20 Sho Oshima , Yuji Okamoto , Taisei Tosaki , Ryosuke Kojima

Graph contrastive learning (GCL), as an emerging self-supervised learning technique on graphs, aims to learn representations via instance discrimination. Its performance heavily relies on graph augmentation to reflect invariant patterns…

Machine Learning · Computer Science 2023-06-22 Lu Lin , Jinghui Chen , Hongning Wang

Graph contrastive learning (CL) methods learn node representations in a self-supervised manner by maximizing the similarity between the augmented node representations obtained via a GNN-based encoder. However, CL methods perform poorly on…

Machine Learning · Computer Science 2024-06-12 Wenhan Yang , Baharan Mirzasoleiman

The recent emergence of contrastive learning approaches facilitates the application on graph representation learning (GRL), introducing graph contrastive learning (GCL) into the literature. These methods contrast semantically similar and…

Machine Learning · Computer Science 2022-06-03 Ganqu Cui , Yufeng Du , Cheng Yang , Jie Zhou , Liang Xu , Xing Zhou , Xingyi Cheng , Zhiyuan Liu

Predicting molecular properties with data-driven methods has drawn much attention in recent years. Particularly, Graph Neural Networks (GNNs) have demonstrated remarkable success in various molecular generation and prediction tasks. In…

Quantitative Methods · Quantitative Biology 2021-10-19 Zaixi Zhang , Qi Liu , Hao Wang , Chengqiang Lu , Chee-Kong Lee

Knowledge graph (KG) plays an increasingly important role in recommender systems. Recently, graph neural networks (GNNs) based model has gradually become the theme of knowledge-aware recommendation (KGR). However, there is a natural…

Information Retrieval · Computer Science 2022-04-20 Ding Zou , Wei Wei , Xian-Ling Mao , Ziyang Wang , Minghui Qiu , Feida Zhu , Xin Cao

Graph contrastive learning (GCL), learning the node representation by contrasting two augmented graphs in a self-supervised way, has attracted considerable attention. GCL is usually believed to learn the invariant representation. However,…

Machine Learning · Computer Science 2024-03-08 Yanhu Mo , Xiao Wang , Shaohua Fan , Chuan Shi

Graph contrastive learning (GCL) is a popular method for leaning graph representations by maximizing the consistency of features across augmented views. Traditional GCL methods utilize single-perspective i.e. data or model-perspective)…

Machine Learning · Computer Science 2024-06-04 Zelin Yao , Chuang Liu , Xueqi Ma , Mukun Chen , Jia Wu , Xiantao Cai , Bo Du , Wenbin Hu

Deep learning in computational biochemistry has traditionally focused on molecular graphs neural representations; however, recent advances in language models highlight how much scientific knowledge is encoded in text. To bridge these two…

Machine Learning · Computer Science 2023-07-26 Romain Lacombe , Andrew Gaut , Jeff He , David Lüdeke , Kateryna Pistunova

Graph Contrastive Learning (GCL) has shown superior performance in representation learning in graph-structured data. Despite their success, most existing GCL methods rely on prefabricated graph augmentation and homophily assumptions. Thus,…

Machine Learning · Computer Science 2024-02-27 Teng Xiao , Huaisheng Zhu , Zhengyu Chen , Suhang Wang

With the prosperity of contrastive learning for visual representation learning (VCL), it is also adapted to the graph domain and yields promising performance. However, through a systematic study of various graph contrastive learning (GCL)…

Machine Learning · Computer Science 2023-11-07 Xiaojun Guo , Yifei Wang , Zeming Wei , Yisen Wang