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Journal of Shaanxi Normal University(Natural Science Edition). 2025, (01) Core

ChemRB: a novel generative model based on bidirectional molecular ring constraintsChinese Full TextEnglish Full Text (MT)

WANG Qingyong;TANG Lianggui;WANG Zhenyu;GU Lichuan;School of Information and Artificial Intelligence, Anhui Agricultural University;Anhui Province Key Laboratory of Smart Agricultural Technology and Equipment, Anhui Agricultural University;Anhui Provincial Engineering Research Center for Agricultural Information Perception and Intelligent Computing, Anhui Agricultural University;Anhui Province Key Laboratory of Veterinary Pathobiology and Disease Control, Anhui Agricultural University;

Abstract: In the early stages of drug discovery, deep generative models are emerging as crucial tools for molecular design. The simplified molecular input line entry system（SMILES） serves as a standard chemical representation widely used for model training and generation. However, due to the non-uniqueness and non-directionality of linear representations of molecular ring systems, existing unidirectional encoders face limitations in capturing the global semantic structure of samples and generating valid m... More
Keywords：

molecular modeling; molecular generation; ring system; SMILES; deep learning;

  • DOI：

    10.15983/j.cnki.jsnu.2025005

  • Series：

    (A) Mathematics/ Physics/ Mechanics/ Astronomy; (E) Medicine ＆ Public Health; (I) Electronic Technology ＆ Information Science

  • Subject：

    Pharmaceutics; Automation Technology

  • Classification Code：

    R9;TP18

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