On-demand reverse design of polymers with PolyTAO  

作　　者：Haoke Qiu Zhao-Yan Sun 

机构地区：[1]State Key Laboratory of Polymer Physics and Chemistry&Key Laboratory of Polymer Science and Technology,Changchun Institute of Applied Chemistry,Chinese Academy of Sciences,Changchun,130022 Jilin,China [2]School of Applied Chemistry and Engineering,University of Science and Technology of China,Hefei,230026 Anhui,China

出　　处：《npj Computational Materials》2024年第1期317-327,共11页计算材料学(英文)

基　　金：the National Key R&D Program of China(No.2022YFB3707303);the National Natural Science Foundation of China(No.52293471);supported by the hardware in the Network and Computing Center at Changchun Institute of Applied Chemistry,Chinese Academy of Sciences.

摘　　要：The forward screening and reverse design of drug molecules,inorganic molecules,and polymers with enhanced properties are vital for accelerating the transition from laboratory research to market application.Specifically,due to the scarcity of large-scale datasets,the discovery of polymers via materials informatics is particularly challenging.Nonetheless,scientists have developed various machine learning models for polymer structure-property relationships using only small polymer datasets,thereby advancing the forward screening process of polymers.However,the success of this approach ultimately depends on the diversity of the candidate pool,and exhaustively enumerating all possible polymer structures through human imagination is impractical.Consequently,achieving on-demand reverse design of polymers is essential.In this work,we curate an immense polymer dataset containing nearly one million polymeric structure-property pairs based on expert knowledge.

关 键 词：PROPERTY thereby INORGANIC 

分 类 号：O63[理学—高分子化学]