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Graph neural networks (GNNs), which are capable of learning representations from graphical data, are naturally suitable for modeling molecular systems. This review introduces GNNs and their various applications for small organic molecules.…

机器学习 · 计算机科学 2023-10-10 Yuyang Wang , Zijie Li , Amir Barati Farimani

Graph Convolutional Neural Networks (GCNNs) are the most recent exciting advancement in deep learning field and their applications are quickly spreading in multi-cross-domains including bioinformatics, chemoinformatics, social networks,…

机器学习 · 统计学 2018-08-28 Saurabh Verma , Zhi-Li Zhang

Graph neural networks (GNNs) are a class of deep models that operate on data with arbitrary topology represented as graphs. We introduce an efficient memory layer for GNNs that can jointly learn node representations and coarsen the graph.…

机器学习 · 计算机科学 2020-06-11 Amir Hosein Khasahmadi , Kaveh Hassani , Parsa Moradi , Leo Lee , Quaid Morris

Recently, graph-based models designed for downstream tasks have significantly advanced research on graph neural networks (GNNs). GNN baselines based on neural message-passing mechanisms such as GCN and GAT perform worse as the network…

机器学习 · 计算机科学 2023-01-26 Jiayuan Chen , Xiang Zhang , Yinfei Xu , Tianli Zhao , Renjie Xie , Wei Xu

Graph Neural Networks (GNNs) and Transformers share significant similarities in their encoding strategies for interacting with features from nodes of interest, where Transformers use query-key scores and GNNs use edges. Compared to GNNs,…

机器学习 · 计算机科学 2025-07-08 Jiaxin Qi , Yan Cui , Jinli Ou , Jianqiang Huang , Gaogang Xie

Convolutional neural networks (CNNs) are usually used as a backbone to design methods in biomedical image segmentation. However, the limitation of receptive field and large number of parameters limit the performance of these methods. In…

图像与视频处理 · 电气工程与系统科学 2022-09-27 Chong Wu , Zhenan Feng , Houwang Zhang , Hong Yan

Graph Neural Networks (GNN) have shown a strong potential to be integrated into commercial products for network control and management. Early works using GNN have demonstrated an unprecedented capability to learn from different network…

网络与互联网体系结构 · 计算机科学 2021-10-05 Miquel Ferriol-Galmés , José Suárez-Varela , Krzysztof Rusek , Pere Barlet-Ros , Albert Cabellos-Aparicio

Deep learning's performance has been extensively recognized recently. Graph neural networks (GNNs) are designed to deal with graph-structural data that classical deep learning does not easily manage. Since most GNNs were created using…

机器学习 · 计算机科学 2023-09-20 Zhiqian Chen , Fanglan Chen , Lei Zhang , Taoran Ji , Kaiqun Fu , Liang Zhao , Feng Chen , Lingfei Wu , Charu Aggarwal , Chang-Tien Lu

Recent years have witnessed fast developments of graph neural networks (GNNs) that have benefited myriad graph analytic tasks and applications. Most GNNs rely on the homophily assumption that nodes belonging to the same class are more…

机器学习 · 计算机科学 2026-04-21 Xin Zheng , Yi Wang , Yixin Liu , Ming Li , Miao Zhang , Di Jin , Philip S. Yu , Shirui Pan

Graph neural networks (GNNs) have received much attention recently because of their excellent performance on graph-based tasks. However, existing research on GNNs focuses on designing more effective models without considering much about the…

机器学习 · 计算机科学 2021-04-20 Han Yang , Xiao Yan , Xinyan Dai , Yongqiang Chen , James Cheng

In the last decade or so, we have witnessed deep learning reinvigorating the machine learning field. It has solved many problems in the domains of computer vision, speech recognition, natural language processing, and various other tasks…

机器学习 · 计算机科学 2021-09-09 Lilapati Waikhom , Ripon Patgiri

As large-scale graphs become more widespread, more and more computational challenges with extracting, processing, and interpreting large graph data are being exposed. It is therefore natural to search for ways to summarize these expansive…

Graph neural networks (GNNs) demonstrate a robust capability for representation learning on graphs with complex structures, showcasing superior performance in various applications. The majority of existing GNNs employ a graph convolution…

机器学习 · 计算机科学 2025-02-19 Jinlu Wang , Jipeng Guo , Yanfeng Sun , Junbin Gao , Shaofan Wang , Yachao Yang , Baocai Yin

Graph neural networks (GNNs) have attracted much attention due to their ability to leverage the intrinsic geometries of the underlying data. Although many different types of GNN models have been developed, with many benchmarking procedures…

Graph Neural Networks (GNNs) are becoming central in the study of time series, coupled with existing algorithms as Temporal Convolutional Networks and Recurrent Neural Networks. In this paper, we see time series themselves as directed…

机器学习 · 计算机科学 2023-10-05 Angelica Simonetti , Ferdinando Zanchetta

Graph Neural Networks (GNNs) have emerged as a powerful tool to learn from graph-structured data. A paramount example of such data is the brain, which operates as a network, from the micro-scale of neurons, to the macro-scale of regions.…

机器学习 · 计算机科学 2022-11-17 Ahmed ElGazzar , Rajat Thomas , Guido van Wingen

Important advances have been made using convolutional neural network (CNN) approaches to solve complicated problems in areas that rely on grid structured data such as image processing and object classification. Recently, research on graph…

机器学习 · 统计学 2018-08-24 Matthew Baron

Graph Neural Networks (GNNs) have emerged as powerful representation learning tools for capturing complex dependencies within diverse graph-structured data. Despite their success in a wide range of graph mining tasks, GNNs have raised…

机器学习 · 计算机科学 2024-06-19 Wenzhao Jiang , Hao Liu , Hui Xiong

In recent years, Graph Neural Networks (GNNs) have made significant advances in processing structured data. However, most of them primarily adopted a model-centric approach, which simplifies graphs by converting them into undirected formats…

机器学习 · 计算机科学 2024-12-12 Henan Sun , Xunkai Li , Daohan Su , Junyi Han , Rong-Hua Li , Guoren Wang

In this work, we benchmark a variety of single- and multi-task graph neural network (GNN) models against lower-bar and higher-bar traditional machine learning approaches employing human engineered molecular features. We consider four GNN…

定量方法 · 定量生物学 2022-02-28 Fabio Broccatelli , Richard Trager , Michael Reutlinger , George Karypis , Mufei Li