典型文献
Machine Learning-Assisted High-Throughput Virtual Screening for On-Demand Customization of Advanced Energetic Materials
文献摘要：
Finding energetic materials with tailored properties is always a significant challenge due to low research efficiency in trial and error.Herein,a methodology combining domain knowledge,a machine learning algorithm,and experiments is presented for accelerating the discovery of novel energetic materials.A high-throughput virtual screening(HTVS)system integrating on-demand molecular generation and machine learning models covering the prediction of molecular properties and crystal packing mode scor-ing is established.With the proposed HTVS system,candidate molecules with promising properties and a desirable crystal packing mode are rapidly targeted from the generated molecular space containing 25 112 molecules.Furthermore,a study of the crystal structure and properties shows that the good com-prehensive performances of the target molecule are in agreement with the predicted results,thus verify-ing the effectiveness of the proposed methodology.This work demonstrates a new research paradigm for discovering novel energetic materials and can be extended to other organic materials without manifest obstacles.
文献关键词：
中图分类号：
作者姓名：
Siwei Song;Yi Wang;Fang Chen;Mi Yan;Qinghua Zhang
作者机构：
Institute of Chemical Materials,China Academy of Engineering Physics,Mianyang 621900,China
文献出处：
引用格式：
[1]Siwei Song;Yi Wang;Fang Chen;Mi Yan;Qinghua Zhang-.Machine Learning-Assisted High-Throughput Virtual Screening for On-Demand Customization of Advanced Energetic Materials)[J].工程（英文）,2022(03):99-109
A类：
Customization,HTVS,scor
B类：
Machine,Learning,Assisted,High,Throughput,Virtual,Screening,On,Demand,Advanced,Energetic,Materials,Finding,energetic,materials,tailored,properties,always,significant,challenge,due,low,research,efficiency,trial,error,Herein,methodology,combining,domain,knowledge,machine,learning,algorithm,experiments,presented,accelerating,discovery,novel,high,throughput,virtual,screening,system,integrating,demand,molecular,generation,models,prediction,crystal,packing,established,With,proposed,candidate,molecules,promising,desirable,are,rapidly,targeted,from,generated,space,containing,Furthermore,study,structure,shows,that,good,prehensive,performances,agreement,predicted,results,thus,verify,effectiveness,This,work,demonstrates,new,paradigm,discovering,be,extended,other,organic,without,manifest,obstacles
AB值：
0.624751
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