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Heterogeneous graph neural networks (HGNNs) have attracted increasing research interest in recent three years. Most existing HGNNs fall into two classes. One class is meta-path-based HGNNs which either require domain knowledge to handcraft…

Machine Learning · Computer Science 2022-09-02 Nan Wu , Chaofan Wang

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

Thanks to the increasing availability of drug-drug interactions (DDI) datasets and large biomedical knowledge graphs (KGs), accurate detection of adverse DDI using machine learning models becomes possible. However, it remains largely an…

Machine Learning · Computer Science 2021-05-10 Yue Yu , Kexin Huang , Chao Zhang , Lucas M. Glass , Jimeng Sun , Cao Xiao

Graph Neural Networks (GNNs) have been widely applied to various fields due to their powerful representations of graph-structured data. Despite the success of GNNs, most existing GNNs are designed to learn node representations on the fixed…

Machine Learning · Computer Science 2021-06-14 Seongjun Yun , Minbyul Jeong , Sungdong Yoo , Seunghun Lee , Sean S. Yi , Raehyun Kim , Jaewoo Kang , Hyunwoo J. Kim

Molecular representation learning has shown great success in advancing AI-based drug discovery. The core of many recent works is based on the fact that the 3D geometric structure of molecules provides essential information about their…

Machine Learning · Computer Science 2024-10-23 Jiying Zhang , Zijing Liu , Yu Wang , Yu Li

Polypharmacy, defined as the use of multiple drugs together, is a standard treatment method, especially for severe and chronic diseases. However, using multiple drugs together may cause interactions between drugs. Drug-drug interaction…

Machine Learning · Computer Science 2022-07-13 Farhan Tanvir , Khaled Mohammed Saifuddin , Esra Akbas

Understanding disease similarity is critical for advancing diagnostics, drug discovery, and personalized treatment strategies. We present PhenoGnet, a novel graph-based contrastive learning framework designed to predict disease similarity…

Genomics · Quantitative Biology 2025-09-18 Ranga Baminiwatte , Kazi Jewel Rana , Aaron J. Masino

Graph Neural Networks (GNNs) have received much attention in the graph deep learning domain. However, recent research empirically and theoretically shows that deep GNNs suffer from over-fitting and over-smoothing problems. The usual…

Machine Learning · Computer Science 2022-09-05 Chuxiong Sun , Jie Hu , Hongming Gu , Jinpeng Chen , Mingchuan Yang

Graph-based neural network models are gaining traction in the field of representation learning due to their ability to uncover latent topological relationships between entities that are otherwise challenging to identify. These models have…

Image and Video Processing · Electrical Eng. & Systems 2023-07-25 Aryan Singh , Pepijn Van de Ven , Ciarán Eising , Patrick Denny

Graph neural networks (GNNs) have been successfully applied in many structured data domains, with applications ranging from molecular property prediction to the analysis of social networks. Motivated by the broad applicability of GNNs, we…

Machine Learning · Computer Science 2021-10-12 Clemens Damke , Eyke Hüllermeier

Predicting interactions among heterogenous graph structured data has numerous applications such as knowledge graph completion, recommendation systems and drug discovery. Often times, the links to be predicted belong to rare types such as…

Machine Learning · Computer Science 2020-07-21 Vassilis N. Ioannidis , Da Zheng , George Karypis

Domain generalization on graphs aims to develop models with robust generalization capabilities, ensuring effective performance on the testing set despite disparities between testing and training distributions. However, existing methods…

Machine Learning · Computer Science 2024-11-21 Qin Tian , Chen Zhao , Minglai Shao , Wenjun Wang , Yujie Lin , Dong Li

Graph neural networks (GNNs) and heterogeneous graph neural networks (HGNNs) are prominent techniques for homogeneous and heterogeneous graph representation learning, yet their performance in an end-to-end supervised framework greatly…

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

Graph neural networks (GNNs) provide powerful insights for brain neuroimaging technology from the view of graphical networks. However, most existing GNN-based models assume that the neuroimaging-produced brain connectome network is a…

Machine Learning · Computer Science 2022-09-30 Gen Shi , Yifan Zhu , Wenjin Liu , Quanming Yao , Xuesong Li

Traffic forecasting approaches are critical to developing adaptive strategies for mobility. Traffic patterns have complex spatial and temporal dependencies that make accurate forecasting on large highway networks a challenging task.…

Machine Learning · Computer Science 2020-07-23 Tanwi Mallick , Prasanna Balaprakash , Eric Rask , Jane Macfarlane

Graph Neural Networks (GNNs) are an emerging research field. This specialized Deep Neural Network (DNN) architecture is capable of processing graph structured data and bridges the gap between graph processing and Deep Learning (DL). As…

Distributed, Parallel, and Cluster Computing · Computer Science 2023-05-24 Jana Vatter , Ruben Mayer , Hans-Arno Jacobsen

Elucidating and accurately predicting the druggability and bioactivities of molecules plays a pivotal role in drug design and discovery and remains an open challenge. Recently, graph neural networks (GNN) have made remarkable advancements…

Machine Learning · Computer Science 2022-08-31 Weimin Zhu , Yi Zhang , DuanCheng Zhao , Jianrong Xu , Ling Wang

Given a signed social graph, how can we learn appropriate node representations to infer the signs of missing edges? Signed social graphs have received considerable attention to model trust relationships. Learning node representations is…

Machine Learning · Computer Science 2020-12-29 Jinhong Jung , Jaemin Yoo , U Kang

There has been a growing interest in developing diffusion-based Graph Neural Networks (GNNs), building on the connections between message passing mechanisms in GNNs and physical diffusion processes. However, existing methods suffer from…

Machine Learning · Computer Science 2025-08-18 Asela Hevapathige , Asiri Wijesinghe , Ahad N. Zehmakan

Graph convolution is the core of most Graph Neural Networks (GNNs) and usually approximated by message passing between direct (one-hop) neighbors. In this work, we remove the restriction of using only the direct neighbors by introducing a…

Social and Information Networks · Computer Science 2022-04-06 Johannes Gasteiger , Stefan Weißenberger , Stephan Günnemann