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Graph Information Bottleneck-Based Dual Subgraph Prediction for Molecular Interactions

文献类型：期刊论文

作者Li, Lanqi1; Dong, Weiming2
刊名IEEE ACCESS
出版日期2024
卷号12页码:30113-30122
关键词Graph information bottleneck graph neural networks molecular interactions
ISSN号2169-3536
DOI10.1109/ACCESS.2024.3368926
通讯作者Dong, Weiming(weiming.dong@ia.ac.cn)
英文摘要Recently, graph neural networks have achieved remarkable success in predicting molecular interactions. However, existing methodologies often fall short of comprehensively considering a pivotal factor influencing these interactions: the core subgraph within molecules, commonly represented by functional groups or atoms capable of engaging in interactions with other molecules. In this work, we propose a novel interaction prediction framework, called GIB-DS, which centers on the identification of the core subgraph in pairs of molecules to anticipate their interaction behavior. Guided by the principles of the Graph Information Bottleneck, our approach adeptly identifies two subgraphs within this pair of graphs that capture the essential information pertinent to the task at hand. We think that the dual-subgraph formulation could more faithfully capture the underlying nature of chemical reactions, where interactions between molecules and the interactions among specific atoms are inherently intertwined. Extensive experimentation across diverse datasets underscores the superiority of GIB-DS over state-of-the-art baselines, achieving an approximate 5% improvement. The GIB-DS code proposed can be found at https://github.com/LiLanQi/GIB_DS.
WOS关键词FREE-ENERGIES
WOS研究方向Computer Science ; Engineering ; Telecommunications
语种英语
WOS记录号WOS:001174887000001
出版者IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC
源URL[http://ir.ia.ac.cn/handle/173211/57755]  
专题自动化研究所_模式识别国家重点实验室_多媒体计算与图形学团队
通讯作者Dong, Weiming
作者单位1.Zhengzhou Univ, Henan Inst Adv Technol, Zhengzhou 450001, Peoples R China
2.Chinese Acad Sci, Inst Automat, MAIS, Beijing 100190, Peoples R China
推荐引用方式
GB/T 7714		 Li, Lanqi,Dong, Weiming. Graph Information Bottleneck-Based Dual Subgraph Prediction for Molecular Interactions[J]. IEEE ACCESS,2024,12:30113-30122.
APA Li, Lanqi,&Dong, Weiming.(2024).Graph Information Bottleneck-Based Dual Subgraph Prediction for Molecular Interactions.IEEE ACCESS,12,30113-30122.
MLA Li, Lanqi,et al."Graph Information Bottleneck-Based Dual Subgraph Prediction for Molecular Interactions".IEEE ACCESS 12(2024):30113-30122.

入库方式： OAI收割

来源：自动化研究所

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