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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…

机器学习 · 计算机科学 2022-08-31 Weimin Zhu , Yi Zhang , DuanCheng Zhao , Jianrong Xu , Ling Wang

Message passing on hypergraphs has been a standard framework for learning higher-order correlations between hypernodes. Recently-proposed hypergraph neural networks (HGNNs) can be categorized into spatial and spectral methods based on their…

机器学习 · 计算机科学 2024-05-28 Siddhant Saxena , Shounak Ghatak , Raghu Kolla , Debashis Mukherjee , Tanmoy Chakraborty

Nowadays, deep learning methods, especially the Graph Convolutional Network (GCN), have shown impressive performance in hyperspectral image (HSI) classification. However, the current GCN-based methods treat graph construction and image…

计算机视觉与模式识别 · 计算机科学 2020-09-22 Sheng Wan , Chen Gong , Shirui Pan , Jie Yang , Jian Yang

The success of motion prediction for autonomous driving relies on integration of information from the HD maps. As maps are naturally graph-structured, investigation on graph neural networks (GNNs) for encoding HD maps is burgeoning in…

人工智能 · 计算机科学 2022-09-07 Fang Da , Yu Zhang

Graph convolutional network (GCN) is generalization of convolutional neural network (CNN) to work with arbitrarily structured graphs. A binary adjacency matrix is commonly used in training a GCN. Recently, the attention mechanism allows the…

机器学习 · 统计学 2022-03-03 Chao Shang , Qinqing Liu , Ko-Shin Chen , Jiangwen Sun , Jin Lu , Jinfeng Yi , Jinbo Bi

Unsupervised graph representation learning aims to learn low-dimensional node embeddings without supervision while preserving graph topological structures and node attributive features. Previous graph neural networks (GNN) require a large…

机器学习 · 计算机科学 2020-09-04 Yanqiao Zhu , Yichen Xu , Feng Yu , Shu Wu , Liang Wang

Recent years have witnessed the rapid development of heterogeneous graph neural networks (HGNNs) in information retrieval (IR) applications. Many existing HGNNs design a variety of tailor-made graph convolutions to capture structural and…

机器学习 · 计算机科学 2023-08-15 Chenguang Du , Kaichun Yao , Hengshu Zhu , Deqing Wang , Fuzhen Zhuang , Hui Xiong

Stock selection is important for investors to construct profitable portfolios. Graph neural networks (GNNs) are increasingly attracting researchers for stock prediction due to their strong ability of relation modelling and generalisation.…

统计金融 · 定量金融 2023-06-28 Yang Qiao , Yiping Xia , Xiang Li , Zheng Li , Yan Ge

Graph Neural Networks (GNNs) have been widely used for the representation learning of various structured graph data. While promising, most existing GNNs oversimplified the complexity and diversity of the edges in the graph, and thus…

机器学习 · 计算机科学 2021-10-07 Hao Peng , Ruitong Zhang , Yingtong Dou , Renyu Yang , Jingyi Zhang , Philip S. Yu

Graph Neural Networks (GNNs), a generalization of deep neural networks on graph data have been widely used in various domains, ranging from drug discovery to recommender systems. However, GNNs on such applications are limited when there are…

机器学习 · 计算机科学 2021-11-09 Debmalya Mandal , Sourav Medya , Brian Uzzi , Charu Aggarwal

Real-world graphs or networks are usually heterogeneous, involving multiple types of nodes and relationships. Heterogeneous graph neural networks (HGNNs) can effectively handle these diverse nodes and edges, capturing heterogeneous…

神经与进化计算 · 计算机科学 2026-01-07 Buqing Cao , Qian Peng , Xiang Xie , Liang Chen , Min Shi , Jianxun Liu

We aim to better understand attention over nodes in graph neural networks (GNNs) and identify factors influencing its effectiveness. We particularly focus on the ability of attention GNNs to generalize to larger, more complex or noisy…

机器学习 · 计算机科学 2019-10-29 Boris Knyazev , Graham W. Taylor , Mohamed R. Amer

Node classification has gained significant importance in graph deep learning with real-world applications such as recommendation systems, drug discovery, and citation networks. Graph Convolutional Networks and Graph Transformers have…

社会与信息网络 · 计算机科学 2025-04-04 Aman Singh , Shahid Shafi Dar , Ranveer Singh , Nagendra Kumar

Attention mechanisms are critical to the success of large language models (LLMs), driving significant advancements in multiple fields. However, for graph-structured data, which requires emphasis on topological connections, they fall short…

人工智能 · 计算机科学 2025-05-06 Zhong Guan , Likang Wu , Hongke Zhao , Ming He , Jianpin Fan

This paper presents a novel graph-based deep learning model for tasks involving relations between two nodes (edge-centric tasks), where the focus lies on predicting relationships and interactions between pairs of nodes rather than node…

机器学习 · 计算机科学 2025-07-08 Eugenio Borzone , Leandro Di Persia , Matias Gerard

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…

机器学习 · 计算机科学 2022-10-11 Yixiang Shan , Jielong Yang , Xing Liu , Yixing Gao , Hechang Chen , Shuzhi Sam Ge

Graph Neural Networks (GNN) have recently gained popularity in the forecasting domain due to their ability to model complex spatial and temporal patterns in tasks such as traffic forecasting and region-based demand forecasting. Most of…

机器学习 · 计算机科学 2023-12-08 Abishek Sriramulu , Nicolas Fourrier , Christoph Bergmeir

In recent years, channel attention mechanism has been widely investigated due to its great potential in improving the performance of deep convolutional neural networks (CNNs) in many vision tasks. However, in most of the existing methods,…

计算机视觉与模式识别 · 计算机科学 2022-06-02 Yue Zhao , Junzhou Chen , Zirui Zhang , Ronghui Zhang

Developing interpretable models for neurodevelopmental disorders (NDDs) diagnosis presents significant challenges in effectively encoding, decoding, and integrating multimodal neuroimaging data. While many existing machine learning…

计算机视觉与模式识别 · 计算机科学 2026-04-24 Yueyang Li , Lei Chen , Wenhao Dong , Shengyu Gong , Zijian Kang , Boyang Wei , Weiming Zeng , Hongjie Yan , Lingbin Bian , Zhiguo Zhang , Wai Ting Siok , Nizhuan Wang

While the celebrated graph neural networks yield effective representations for individual nodes of a graph, there has been relatively less success in extending to the task of graph similarity learning. Recent work on graph similarity…

机器学习 · 计算机科学 2021-08-20 Xiang Ling , Lingfei Wu , Saizhuo Wang , Tengfei Ma , Fangli Xu , Alex X. Liu , Chunming Wu , Shouling Ji