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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

Recent research has demonstrated the efficacy of pre-training graph neural networks (GNNs) to capture the transferable graph semantics and enhance the performance of various downstream tasks. However, the semantic knowledge learned from…

Machine Learning · Computer Science 2023-12-19 Mouxiang Chen , Zemin Liu , Chenghao Liu , Jundong Li , Qiheng Mao , Jianling Sun

Pre-training Graph Neural Networks (GNN) via self-supervised contrastive learning has recently drawn lots of attention. However, most existing works focus on node-level contrastive learning, which cannot capture global graph structure. The…

Machine Learning · Computer Science 2021-04-19 Shichang Zhang , Ziniu Hu , Arjun Subramonian , Yizhou Sun

Graphs can model complex relationships between objects, enabling a myriad of Web applications such as online page/article classification and social recommendation. While graph neural networks(GNNs) have emerged as a powerful tool for graph…

Machine Learning · Computer Science 2023-02-28 Zemin Liu , Xingtong Yu , Yuan Fang , Xinming Zhang

Graphs can inherently model interconnected objects on the Web, thereby facilitating a series of Web applications, such as web analyzing and content recommendation. Recently, Graph Neural Networks (GNNs) have emerged as a mainstream…

Computation and Language · Computer Science 2024-08-27 Xingtong Yu , Chang Zhou , Yuan Fang , Xinming Zhang

Graph deep learning has recently emerged as a powerful ML concept allowing to generalize successful deep neural architectures to non-Euclidean structured data. Such methods have shown promising results on a broad spectrum of applications…

Machine Learning · Computer Science 2022-05-16 Anees Kazi , Luca Cosmo , Seyed-Ahmad Ahmadi , Nassir Navab , Michael Bronstein

Graph neural networks have emerged as a powerful tool for graph representation learning, but their performance heavily relies on abundant task-specific supervision. To reduce labeling requirement, the "pre-train, prompt" paradigms have…

Machine Learning · Computer Science 2024-08-27 Xingtong Yu , Zhenghao Liu , Yuan Fang , Zemin Liu , Sihong Chen , Xinming Zhang

The pre-training on the graph neural network model can learn the general features of large-scale networks or networks of the same type by self-supervised methods, which allows the model to work even when node labels are missing. However,…

Machine Learning · Computer Science 2022-04-19 Ke-jia Chen , Jiajun Zhang , Linpu Jiang , Yunyun Wang , Yuxuan Dai

Deep graph embedding is an important approach for community discovery. Deep graph neural network with self-supervised mechanism can obtain the low-dimensional embedding vectors of nodes from unlabeled and unstructured graph data. The…

Social and Information Networks · Computer Science 2021-02-09 Shuliang Xu , Shenglan Liu , Lin Feng

Graph Neural Networks (GNNs) have revolutionized the field of graph learning by learning expressive graph representations from massive graph data. As a common pattern to train powerful GNNs, the "pre-training, adaptation" scheme first…

Machine Learning · Computer Science 2025-10-28 Xingbo Fu , Zhenyu Lei , Zihan Chen , Binchi Zhang , Chuxu Zhang , Jundong Li

Self-supervised learning has gradually emerged as a powerful technique for graph representation learning. However, transferable, generalizable, and robust representation learning on graph data still remains a challenge for pre-training…

Machine Learning · Computer Science 2021-12-13 Pengyong Li , Jun Wang , Ziliang Li , Yixuan Qiao , Xianggen Liu , Fei Ma , Peng Gao , Seng Song , Guotong Xie

Dynamic graphs capture evolving interactions between entities, such as in social networks, online learning platforms, and crowdsourcing projects. For dynamic graph modeling, dynamic graph neural networks (DGNNs) have emerged as a mainstream…

Machine Learning · Computer Science 2025-03-04 Xingtong Yu , Zhenghao Liu , Xinming Zhang , Yuan Fang

Graphs have become an important modeling tool for web applications, and Graph Neural Networks (GNNs) have achieved great success in graph representation learning. However, the performance of traditional GNNs heavily relies on a large amount…

Machine Learning · Computer Science 2024-06-05 Chenghua Gong , Xiang Li , Jianxiang Yu , Cheng Yao , Jiaqi Tan , Chengcheng Yu

Dynamic graphs are ubiquitous in real-world systems, and building generalizable dynamic Graph Foundation Models has become a frontier in graph learning. However, dynamic graphs from different domains pose fundamental challenges to unified…

Machine Learning · Computer Science 2026-05-14 Haonan Yuan , Qingyun Sun , Junhua Shi , Xingcheng Fu , Jianxin Li , Philip S. Yu

Recently, graph neural networks (GNNs) have been shown powerful capacity at modeling structural data. However, when adapted to downstream tasks, it usually requires abundant task-specific labeled data, which can be extremely scarce in…

Machine Learning · Computer Science 2022-03-04 Yupeng Hou , Binbin Hu , Wayne Xin Zhao , Zhiqiang Zhang , Jun Zhou , Ji-Rong Wen

To mitigate the suboptimal nature of graph structure, Graph Structure Learning (GSL) has emerged as a promising approach to improve graph structure and boost performance in downstream tasks. Despite the proposal of numerous GSL methods, the…

Machine Learning · Computer Science 2024-06-14 Zhiyao Zhou , Sheng Zhou , Bochao Mao , Jiawei Chen , Qingyun Sun , Yan Feng , Chun Chen , Can Wang

In recent years, pre-training Graph Neural Networks (GNNs) through self-supervised learning on unlabeled graph data has emerged as a widely adopted paradigm in graph learning. Although the paradigm is effective for pre-training powerful GNN…

Machine Learning · Computer Science 2025-10-28 Yuhan Yang , Xingbo Fu , Jundong Li

Property prediction on molecular graphs is an important application of Graph Neural Networks. Recently, unlabeled molecular data has become abundant, which facilitates the rapid development of self-supervised learning for GNNs in the…

Machine Learning · Computer Science 2023-10-31 Kha-Dinh Luong , Ambuj Singh

Large-scale "pre-train and prompt learning" paradigms have demonstrated remarkable adaptability, enabling broad applications across diverse domains such as question answering, image recognition, and multimodal retrieval. This approach fully…

Recently, much exertion has been paid to design graph self-supervised methods to obtain generalized pre-trained models, and adapt pre-trained models onto downstream tasks through fine-tuning. However, there exists an inherent gap between…

Machine Learning · Computer Science 2023-08-16 Yun Zhu , Jianhao Guo , Siliang Tang
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