典型文献
A Machine Learning Study of Polymer-Solvent Interactions
文献摘要：
Polymer-solvent interaction is a fundamentally important concept routinely described by the Flory-Huggins interaction(X),Hildebrand solubility(Δδ)and the relative energy difference(RED)determined from Hansen solubility in experimental,theoretical and simulation studies.Here we performed a machine learning study based on a comprehensive and representative dataset covering the interaction pairs from 81 polymers and 1221 solvents.The regression models provide the coefficients of determination in the range of 0.86-0.94 and the classification models deliver the area under the receiver operating characteristic curve(AUCs)better than 0.93.These models were integrated into a newly developed software polySML-PSI.Important features including LogP,molar volume and dipole are identified,and their non-linear,non-monotonic contributions to polymer-solvent interactions are presented.The widely known"like-dissolve-like"rule and two broadly used empirical equations to estimate X as a function of temperature or Hansen solubility are also evaluated,and the polymer-specified constants are presented.This study provides a quantitative reference and a tool to understand and utilize the concept of polymer-solvent interactions.
文献关键词：
中图分类号：
作者姓名：
Ting-Li Liu;Lun-Yang Liu;Fang Ding;Yun-Qi Li
作者机构：
State Key Laboratory of Polymer Physics and Chemistry,Changchun Institute of Applied Chemistry,Chinese Academy of Sciences,Changchun 130022,China;School of Applied Chemistry and Engineering,University of Science and Technology of China,Hefei 230026,China
文献出处：
引用格式：
[1]Ting-Li Liu;Lun-Yang Liu;Fang Ding;Yun-Qi Li-.A Machine Learning Study of Polymer-Solvent Interactions)[J].高分子科学（英文版）,2022(07):834-842
A类：
polySML,LogP
B类：
Machine,Learning,Study,Polymer,Solvent,Interactions,fundamentally,important,concept,routinely,described,by,Flory,Huggins,Hildebrand,solubility,relative,energy,difference,RED,determined,from,Hansen,experimental,theoretical,simulation,studies,Here,performed,machine,learning,study,comprehensive,representative,dataset,covering,pairs,polymers,solvents,regression,models,coefficients,determination,range,classification,deliver,area,receiver,operating,characteristic,curve,AUCs,better,than,These,were,integrated,into,newly,developed,software,PSI,Important,features,including,molar,volume,dipole,identified,their,linear,monotonic,contributions,interactions,presented,widely,known,like,dissolve,rule,two,broadly,used,empirical,equations,estimate,function,temperature,also,evaluated,specified,constants,This,provides,quantitative,reference,tool,understand,utilize
AB值：
0.66946
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