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Graph neural networks (GNNs), as topology/structure-aware models within deep learning, have emerged as powerful tools for AI-aided drug discovery (AIDD). By directly operating on molecular graphs, GNNs offer an intuitive and expressive…

Biomolecules · Quantitative Biology 2025-06-10 Odin Zhang , Haitao Lin , Xujun Zhang , Xiaorui Wang , Zhenxing Wu , Qing Ye , Weibo Zhao , Jike Wang , Kejun Ying , Yu Kang , Chang-yu Hsieh , Tingjun Hou

Graph neural networks (GNNs) have achieved great success in many scenarios with graph-structured data. However, in many real applications, there are three issues when applying GNNs: graphs are unknown, nodes have noisy features, and graphs…

Machine Learning · Computer Science 2022-10-11 Yixiang Shan , Jielong Yang , Xing Liu , Yixing Gao , Hechang Chen , Shuzhi Sam Ge

In this paper, we present a learning method to solve the unlabelled motion problem with motion constraints and space constraints in 2D space for a large number of robots. To solve the problem of arbitrary dynamics and constraints we propose…

Robotics · Computer Science 2019-09-25 Arbaaz Khan , Vijay Kumar , Alejandro Ribeiro

Present-day graphical user interfaces (GUIs) exhibit diverse arrangements of text, graphics, and interactive elements such as buttons and menus, but representations of GUIs have not kept up. They do not encapsulate both semantic and…

Human-Computer Interaction · Computer Science 2024-04-23 Yue Jiang , Changkong Zhou , Vikas Garg , Antti Oulasvirta

The ever-increasing demand for high-quality and heterogeneous wireless communication services has driven extensive research on dynamic optimization strategies in wireless networks. Among several possible approaches, multi-agent deep…

Networking and Internet Architecture · Computer Science 2024-10-28 Lorenzo Mario Amorosa , Marco Skocaj , Roberto Verdone , Deniz Gündüz

Graph Neural Networks (GNNs) have achieved promising performance in a variety of graph-focused tasks. Despite their success, however, existing GNNs suffer from two significant limitations: a lack of interpretability in their results due to…

Machine Learning · Statistics 2024-11-19 Wenzhuo Zhou , Annie Qu , Keiland W. Cooper , Norbert Fortin , Babak Shahbaba

Graph neural networks (GNNs) are shown to be successful in modeling applications with graph structures. However, training an accurate GNN model requires a large collection of labeled data and expressive features, which might be inaccessible…

Machine Learning · Computer Science 2019-06-03 Ziniu Hu , Changjun Fan , Ting Chen , Kai-Wei Chang , Yizhou Sun

An increasing number of machine learning tasks require dealing with large graph datasets, which capture rich and complex relationship among potentially billions of elements. Graph Neural Network (GNN) becomes an effective way to address the…

Distributed, Parallel, and Cluster Computing · Computer Science 2019-02-26 Rong Zhu , Kun Zhao , Hongxia Yang , Wei Lin , Chang Zhou , Baole Ai , Yong Li , Jingren Zhou

Graph neural networks have been used for a variety of learning tasks, such as link prediction, node classification, and node clustering. Among them, link prediction is a relatively under-studied graph learning task, with current…

Machine Learning · Computer Science 2022-08-29 Xinxing Wu , Qiang Cheng

Endowing robots with human-like physical reasoning abilities remains challenging. We argue that existing methods often disregard spatio-temporal relations and by using Graph Neural Networks (GNNs) that incorporate a relational inductive…

Machine Learning · Computer Science 2019-10-24 Fabio Ferreira , Lin Shao , Tamim Asfour , Jeannette Bohg

Graph Neural Networks have recently become a prevailing paradigm for various high-impact graph analytical problems. Existing efforts can be mainly categorized as spectral-based and spatial-based methods. The major challenge for the former…

Machine Learning · Computer Science 2022-02-22 Yushun Dong , Kaize Ding , Brian Jalaian , Shuiwang Ji , Jundong Li

Graphical models capture relations between entities in a wide range of applications including social networks, biology, and natural language processing, among others. Graph neural networks (GNN) are neural models that operate over graphs,…

Machine Learning · Computer Science 2024-02-08 Xu Zheng , Farhad Shirani , Tianchun Wang , Shouwei Gao , Wenqian Dong , Wei Cheng , Dongsheng Luo

Graph Neural Networks (GNN) have emerged as a popular and standard approach for learning from graph-structured data. The literature on GNN highlights the potential of this evolving research area and its widespread adoption in real-life…

Machine Learning · Computer Science 2024-03-25 Sukhdeep Singh , Anuj Sharma , Vinod Kumar Chauhan

Machine learning over graphs have been emerging as powerful learning tools for graph data. However, it is challenging for industrial communities to leverage the techniques, such as graph neural networks (GNNs), and solve real-world problems…

Social and Information Networks · Computer Science 2020-03-17 Dalong Zhang , Xin Huang , Ziqi Liu , Zhiyang Hu , Xianzheng Song , Zhibang Ge , Zhiqiang Zhang , Lin Wang , Jun Zhou , Yang Shuang , Yuan Qi

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

Graph classification is a pivotal challenge in machine learning, especially within the realm of graph-based data, given its importance in numerous real-world applications such as social network analysis, recommendation systems, and…

Machine Learning · Computer Science 2024-07-03 Bowen Zhang , Zhichao Huang , Genan Dai , Guangning Xu , Xiaomao Fan , Hu Huang

With the widespread deployment of fifth-generation (5G) wireless networks, research on sixth-generation (6G) technology is gaining momentum. Artificial Intelligence (AI) is anticipated to play a significant role in 6G, particularly through…

Information Theory · Computer Science 2025-05-26 Zhen Qiao , Jiang Xue , Junkai Zhang , Guanzhang Liu , Xiaoqin Ma , Runhua Li , Faheem A. Khan , John S. Thompson , Zongben Xu

The multi-robot coverage problem is an essential building block for systems that perform tasks like inspection or search and rescue. We discretize the coverage problem to induce a spatial graph of locations and represent robots as nodes in…

Robotics · Computer Science 2021-08-02 Ekaterina Tolstaya , James Paulos , Vijay Kumar , Alejandro Ribeiro

Pre-training on graph neural networks (GNNs) aims to learn transferable knowledge for downstream tasks with unlabeled data, and it has recently become an active research area. The success of graph pre-training models is often attributed to…

Machine Learning · Computer Science 2023-11-22 Jiarong Xu , Renhong Huang , Xin Jiang , Yuxuan Cao , Carl Yang , Chunping Wang , Yang Yang

Graph Neural Networks (GNNs) have emerged as a prominent framework for graph mining, leading to significant advances across various domains. Stemmed from the node-wise representations of GNNs, existing explanation studies have embraced the…

Machine Learning · Computer Science 2024-07-03 Yuwen Wang , Shunyu Liu , Tongya Zheng , Kaixuan Chen , Mingli Song