A multi-stream network for retrosynthesis prediction

作     者：Qiang ZHANG Juan LIU Wen ZHANG Feng YANG Zhihui YANG Xiaolei ZHANG Qiang ZHANG;Juan LIU;Wen ZHANG;Feng YANG;Zhihui YANG;Xiaolei ZHANG

作者机构：Institute of Artificial IntelligenceSchool of Computer ScienceWuhan UniversityWuhan 430072China College of InformaticsHuazhong Agricultural UniversityWuhan 430072China 

出 版 物：《Frontiers of Computer Science》 (中国计算机科学前沿（英文版）)

年 卷 期：2024年第18卷第2期

页      面：231-233页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070303[理学-有机化学] 0835[工学-软件工程] 0703[理学-化学] 0812[工学-计算机科学与技术（可授工学、理学学位）] 

基　　金：supported by the National Key R&D Program of China (No.2019YFA0904303) the National Natural Science Foundation of China (Grant No.62072206) 

主　　题：synthesis reactant hough 

摘      要：1 Introduction Retrosynthesis aims to predict a set of reactants for producing given molecules[1],which plays a significant part in the biochemistry field,such as molecular pathway design and drug *** existing methods perform better in solving this problem,most of these methods[2,3]only describe the molecules from one kind of perspective,such as they use Simplified Molecular Input Line Entry System(SMILES)strings[4]to represent the atomic components and the relationship between atoms of molecules or leverage Extended Connectivity Fingerprints(ECFPs)represent the information of the molecular sub-structure composition via binary vectors[5].