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Recent advances in molecular representation learning have produced highly effective encodings of molecules for numerous cheminformatics and bioinformatics tasks. However, extracting general chemical insight while balancing predictive…

Machine Learning · Computer Science 2025-09-26 Rahul Khorana

We consider graph representation learning in a self-supervised manner. Graph neural networks (GNNs) use neighborhood aggregation as a core component that results in feature smoothing among nodes in proximity. While successful in various…

Machine Learning · Computer Science 2021-07-20 Wei Zhuo , Guang Tan

Graph Neural Networks (GNNs) have demonstrated remarkable effectiveness in various graph representation learning tasks. However, most existing GNNs focus primarily on capturing local information through explicit graph convolution, often…

Machine Learning · Computer Science 2025-01-31 Jinlu Wang , Yanfeng Sun , Jiapu Wang , Junbin Gao , Shaofan Wang , Jipeng Guo

Graph Neural Networks (GNNs) have achieved great success in learning graph representations and thus facilitating various graph-related tasks. However, most GNN methods adopt a supervised learning setting, which is not always feasible in…

Machine Learning · Computer Science 2022-08-16 Hongliang Chi , Yao Ma

Graph Self-Supervised Learning (GSSL) has emerged as a powerful paradigm for generating high-quality representations for graph-structured data. While multi-scale graph contrastive learning has received increasing attention, many existing…

Machine Learning · Computer Science 2026-05-14 Mohamed Mahmoud Amar , Nairouz Mrabah , Mohamed Bouguessa , Abdoulaye Baniré Diallo

Graph clustering is a crucial task in network analysis with widespread applications, focusing on partitioning nodes into distinct groups with stronger intra-group connections than inter-group ones. Recently, contrastive learning has…

Machine Learning · Computer Science 2024-08-20 Xunlian Wu , Jingqi Hu , Anqi Zhang , Yining Quan , Qiguang Miao , Peng Gang Sun

Graph Contrastive Learning (GCL) relies on semantically consistent graph augmentations, but common local perturbations provide limited control over global structural consistency, motivating a more principled global augmentation strategy. We…

Machine Learning · Computer Science 2026-05-13 Nero Z. Li , Xuehao Zhai , Zhichao Shi , Boshen Shi , Xuhui Jiang

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) has recently emerged as an effective learning paradigm to alleviate the reliance on labelling information for graph representation learning. The core of GCL is to maximise the mutual information between the…

Machine Learning · Computer Science 2022-10-18 Yizhen Zheng , Yu Zheng , Xiaofei Zhou , Chen Gong , Vincent CS Lee , Shirui Pan

Unsupervised graph representation learning aims to learn low-dimensional node embeddings without supervision while preserving graph topological structures and node attributive features. Previous graph neural networks (GNN) require a large…

Machine Learning · Computer Science 2020-09-04 Yanqiao Zhu , Yichen Xu , Feng Yu , Shu Wu , Liang Wang

Inspired by the success of contrastive learning (CL) in computer vision and natural language processing, graph contrastive learning (GCL) has been developed to learn discriminative node representations on graph datasets. However, the…

Machine Learning · Computer Science 2023-01-03 Zehong Wang , Qi Li , Donghua Yu , Xiaolong Han , Xiao-Zhi Gao , Shigen Shen

Graph Neural Networks (GNNs) have demonstrated promising results on exploiting node representations for many downstream tasks through supervised end-to-end training. To deal with the widespread label scarcity issue in real-world…

Machine Learning · Computer Science 2023-08-02 Cheng Wu , Chaokun Wang , Jingcao Xu , Ziyang Liu , Kai Zheng , Xiaowei Wang , Yang Song , Kun Gai

Graph representation learning is crucial for many real-world applications (e.g. social relation analysis). A fundamental problem for graph representation learning is how to effectively learn representations without human labeling, which is…

Social and Information Networks · Computer Science 2022-02-15 Bolian Li , Baoyu Jing , Hanghang Tong

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 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

Leveraging the diversity and quantity of data provided by various graph-structured data augmentations while preserving intrinsic semantic information is challenging. Additionally, successive layers in graph neural network (GNN) tend to…

Machine Learning · Computer Science 2026-03-19 Jie Chen , Hua Mao , Chuanbin Liu , Zhu Wang , Xi Peng

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 Transformers have recently attracted attention for molecular property prediction by combining the inductive biases of graph neural networks (GNNs) with the global receptive field of Transformers. However, many existing hybrid…

Machine Learning · Computer Science 2026-04-09 Yi Yang , Ovidiu Daescu

Graph Neural Networks (GNNs) typically scale with the number of graph edges, making them well suited for sparse graphs but less efficient on dense graphs, such as point clouds or molecular interactions. A common remedy is to sparsify the…

Machine Learning · Computer Science 2025-12-03 Shiyu Chen , Ningyuan Huang , Soledad Villar

By treating users' interactions as a user-item graph, graph learning models have been widely deployed in Collaborative Filtering(CF) based recommendation. Recently, researchers have introduced Graph Contrastive Learning(GCL) techniques into…

Information Retrieval · Computer Science 2023-07-12 Yonghui Yang , Zhengwei Wu , Le Wu , Kun Zhang , Richang Hong , Zhiqiang Zhang , Jun Zhou , Meng Wang