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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 neural networks (GNNs) have emerged as a powerful tool for modeling graph-structured data. However, existing GNNs often struggle with heterophilic graphs, where connected nodes tend to have dissimilar features or labels. While…

Machine Learning · Computer Science 2026-02-10 Ruizhong Qiu , Ting-Wei Li , Gaotang Li , Hanghang Tong

Real-world graphs are typically complex, exhibiting heterogeneity in the global structure, as well as strong heterophily within local neighborhoods. While a growing body of literature has revealed the limitations of common graph neural…

Machine Learning · Computer Science 2023-10-19 Jintang Li , Zheng Wei , Jiawang Dan , Jing Zhou , Yuchang Zhu , Ruofan Wu , Baokun Wang , Zhang Zhen , Changhua Meng , Hong Jin , Zibin Zheng , Liang Chen

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 Neural Networks (GNNs) have become pivotal tools for a range of graph-based learning tasks. Notably, most current GNN architectures operate under the assumption of homophily, whether explicitly or implicitly. While this underlying…

Machine Learning · Computer Science 2024-06-19 Kun Wang , Guibin Zhang , Xinnan Zhang , Junfeng Fang , Xun Wu , Guohao Li , Shirui Pan , Wei Huang , Yuxuan Liang

Graph representation learning based on graph neural networks (GNNs) can greatly improve the performance of downstream tasks, such as node and graph classification. However, the general GNN models do not aggregate node information in a…

Machine Learning · Computer Science 2020-07-30 Fei Ding , Xiaohong Zhang , Justin Sybrandt , Ilya Safro

We present the Topology Transformation Equivariant Representation learning, a general paradigm of self-supervised learning for node representations of graph data to enable the wide applicability of Graph Convolutional Neural Networks…

Machine Learning · Computer Science 2021-12-03 Xiang Gao , Wei Hu , Guo-Jun Qi

Graph neural networks have become one of the most important techniques to solve machine learning problems on graph-structured data. Recent work on vertex classification proposed deep and distributed learning models to achieve high…

Machine Learning · Statistics 2019-05-28 Hoang NT , Takanori Maehara

Graph neural networks (GNNs) have been applied into a variety of graph tasks. Most existing work of GNNs is based on the assumption that the given graph data is optimal, while it is inevitable that there exists missing or incomplete edges…

Machine Learning · Computer Science 2022-05-13 Qianggang Ding , Deheng Ye , Tingyang Xu , Peilin Zhao

Graph Neural Networks (GNNs) have proven to be useful for many different practical applications. However, many existing GNN models have implicitly assumed homophily among the nodes connected in the graph, and therefore have largely…

Machine Learning · Computer Science 2021-06-16 Jiong Zhu , Ryan A. Rossi , Anup Rao , Tung Mai , Nedim Lipka , Nesreen K. Ahmed , Danai Koutra

Self-supervised learning is currently gaining a lot of attention, as it allows neural networks to learn robust representations from large quantities of unlabeled data. Additionally, multi-task learning can further improve representation…

Machine Learning · Computer Science 2020-12-07 Franco Manessi , Alessandro Rozza

Graph Neural Networks (GNNs) have achieved remarkable success in various graph mining tasks by aggregating information from neighborhoods for representation learning. The success relies on the homophily assumption that nearby nodes exhibit…

Machine Learning · Computer Science 2024-06-03 Zhuonan Zheng , Sheng Zhou , Hongjia Xu , Ming Gu , Yilun Xu , Ao Li , Yuhong Li , Jingjun Gu , Jiajun Bu

Heterophily, or the tendency of connected nodes in networks to have different class labels or dissimilar features, has been identified as challenging for many Graph Neural Network (GNN) models. While the challenges of applying GNNs for node…

Machine Learning · Computer Science 2024-09-27 Jiong Zhu , Gaotang Li , Yao-An Yang , Jing Zhu , Xuehao Cui , Danai Koutra

Graph neural networks (GNNs) have been widely applied in the recommendation tasks and have obtained very appealing performance. However, most GNN-based recommendation methods suffer from the problem of data sparsity in practice. Meanwhile,…

Information Retrieval · Computer Science 2021-12-15 Yiqi Wang , Chaozhuo Li , Zheng Liu , Mingzheng Li , Jiliang Tang , Xing Xie , Lei Chen , Philip S. Yu

Over the past decade, Graph Neural Networks (GNNs) have achieved great success on machine learning tasks with relational data. However, recent studies have found that heterophily can cause significant performance degradation of GNNs,…

Machine Learning · Computer Science 2025-05-20 Sitao Luan , Qincheng Lu , Chenqing Hua , Xinyu Wang , Jiaqi Zhu , Xiao-Wen Chang

Graph self-supervised learning can reduce the need for labeled graph data and has been widely used in recommendation, social networks, and other web applications. However, existing methods often underuse high-frequency signals and may…

Machine Learning · Computer Science 2026-04-20 Haojie Li , Mengjiao Zhang , Guanfeng Liu , Qiang Hu , Yan Wang , Junwei Du

Heterogeneous graph neural networks (HGNNs) have powerful capability to embed rich structural and semantic information of a heterogeneous graph into node representations. Existing HGNNs inherit many mechanisms from graph neural networks…

Machine Learning · Computer Science 2023-09-04 Xiaocheng Yang , Mingyu Yan , Shirui Pan , Xiaochun Ye , Dongrui Fan

Generalizable, transferrable, and robust representation learning on graph-structured data remains a challenge for current graph neural networks (GNNs). Unlike what has been developed for convolutional neural networks (CNNs) for image data,…

Machine Learning · Computer Science 2021-04-06 Yuning You , Tianlong Chen , Yongduo Sui , Ting Chen , Zhangyang Wang , Yang Shen

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

Graph neural networks (GNNs) learn to represent nodes by aggregating information from their neighbors. As GNNs increase in depth, their receptive field grows exponentially, leading to high memory costs. Several existing methods address this…

Machine Learning · Computer Science 2025-07-16 Taraneh Younesian , Daniel Daza , Emile van Krieken , Thiviyan Thanapalasingam , Peter Bloem
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