{"title":"DIG-Mol:用于分子特性预测的对比双交互图神经网络","authors":"Zexing Zhao, Guangsi Shi, Xiaopeng Wu, Ruohua Ren, Xiaojun Gao, Fuyi Li","doi":"10.1109/JBHI.2024.3464674","DOIUrl":null,"url":null,"abstract":"<p><p>Molecular property prediction is a key component of AI-driven drug discovery and molecular characterization learning. Despite recent advances, existing methods still face challenges such as limited ability to generalize, and inadequate representation of learning from unlabeled data, especially for tasks specific to molecular structures. To address these limitations, we introduce DIG-Mol, a novel self-supervised graph neural network framework for molecular property prediction. This architecture leverages the power of contrast learning with dual interaction mechanisms and unique molecular graph enhancement strategies. DIG-Mol integrates a momentum distillation network with two interconnected networks to efficiently improve molecular characterization. The framework's ability to extract key information about molecular structure and higher-order semantics is supported by minimizing loss of contrast. We have established DIG-Mol's state-of-the-art performance through extensive experimental evaluation in a variety of molecular property prediction tasks. In addition to demonstrating superior transferability in a small number of learning scenarios, our visualizations highlight DIG-Mol's enhanced interpretability and representation capabilities. These findings confirm the effectiveness of our approach in overcoming challenges faced by traditional methods and mark a significant advance in molecular property prediction. The code for this project is now available at https://github.com/ZeXingZ/DIG-Mol.</p>","PeriodicalId":13073,"journal":{"name":"IEEE Journal of Biomedical and Health Informatics","volume":null,"pages":null},"PeriodicalIF":6.7000,"publicationDate":"2024-09-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"DIG-Mol: A Contrastive Dual-Interaction Graph Neural Network for Molecular Property Prediction.\",\"authors\":\"Zexing Zhao, Guangsi Shi, Xiaopeng Wu, Ruohua Ren, Xiaojun Gao, Fuyi Li\",\"doi\":\"10.1109/JBHI.2024.3464674\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><p>Molecular property prediction is a key component of AI-driven drug discovery and molecular characterization learning. Despite recent advances, existing methods still face challenges such as limited ability to generalize, and inadequate representation of learning from unlabeled data, especially for tasks specific to molecular structures. To address these limitations, we introduce DIG-Mol, a novel self-supervised graph neural network framework for molecular property prediction. This architecture leverages the power of contrast learning with dual interaction mechanisms and unique molecular graph enhancement strategies. DIG-Mol integrates a momentum distillation network with two interconnected networks to efficiently improve molecular characterization. The framework's ability to extract key information about molecular structure and higher-order semantics is supported by minimizing loss of contrast. We have established DIG-Mol's state-of-the-art performance through extensive experimental evaluation in a variety of molecular property prediction tasks. In addition to demonstrating superior transferability in a small number of learning scenarios, our visualizations highlight DIG-Mol's enhanced interpretability and representation capabilities. These findings confirm the effectiveness of our approach in overcoming challenges faced by traditional methods and mark a significant advance in molecular property prediction. The code for this project is now available at https://github.com/ZeXingZ/DIG-Mol.</p>\",\"PeriodicalId\":13073,\"journal\":{\"name\":\"IEEE Journal of Biomedical and Health Informatics\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":6.7000,\"publicationDate\":\"2024-09-20\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"IEEE Journal of Biomedical and Health Informatics\",\"FirstCategoryId\":\"5\",\"ListUrlMain\":\"https://doi.org/10.1109/JBHI.2024.3464674\",\"RegionNum\":2,\"RegionCategory\":\"医学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q1\",\"JCRName\":\"COMPUTER SCIENCE, INFORMATION SYSTEMS\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"IEEE Journal of Biomedical and Health Informatics","FirstCategoryId":"5","ListUrlMain":"https://doi.org/10.1109/JBHI.2024.3464674","RegionNum":2,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"COMPUTER SCIENCE, INFORMATION SYSTEMS","Score":null,"Total":0}
DIG-Mol: A Contrastive Dual-Interaction Graph Neural Network for Molecular Property Prediction.
Molecular property prediction is a key component of AI-driven drug discovery and molecular characterization learning. Despite recent advances, existing methods still face challenges such as limited ability to generalize, and inadequate representation of learning from unlabeled data, especially for tasks specific to molecular structures. To address these limitations, we introduce DIG-Mol, a novel self-supervised graph neural network framework for molecular property prediction. This architecture leverages the power of contrast learning with dual interaction mechanisms and unique molecular graph enhancement strategies. DIG-Mol integrates a momentum distillation network with two interconnected networks to efficiently improve molecular characterization. The framework's ability to extract key information about molecular structure and higher-order semantics is supported by minimizing loss of contrast. We have established DIG-Mol's state-of-the-art performance through extensive experimental evaluation in a variety of molecular property prediction tasks. In addition to demonstrating superior transferability in a small number of learning scenarios, our visualizations highlight DIG-Mol's enhanced interpretability and representation capabilities. These findings confirm the effectiveness of our approach in overcoming challenges faced by traditional methods and mark a significant advance in molecular property prediction. The code for this project is now available at https://github.com/ZeXingZ/DIG-Mol.
期刊介绍:
IEEE Journal of Biomedical and Health Informatics publishes original papers presenting recent advances where information and communication technologies intersect with health, healthcare, life sciences, and biomedicine. Topics include acquisition, transmission, storage, retrieval, management, and analysis of biomedical and health information. The journal covers applications of information technologies in healthcare, patient monitoring, preventive care, early disease diagnosis, therapy discovery, and personalized treatment protocols. It explores electronic medical and health records, clinical information systems, decision support systems, medical and biological imaging informatics, wearable systems, body area/sensor networks, and more. Integration-related topics like interoperability, evidence-based medicine, and secure patient data are also addressed.