Polymer design using genetic algorithm and machine learning

• Published in: Computational materials science Vol. 186; p. 110067
• Main Authors: Kim, Chiho, Batra, Rohit, Chen, Lihua, Tran, Huan, Ramprasad, Rampi
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.01.2021
• Subjects: Bandgap; Genetic algorithm; Glass transition temperature; Machine learning; Polymer; Polymer; Genetic algorithm; Glass transition temperature; Machine learning; Bandgap

[Display omitted] •Genetic algorithm achieves new polymer designs with high bandgap and high glass transition temperature.•Machine learning prediction models assist rapid evaluation of fitness function.•Chemical fragments leading high performance of polymers are highlighted. Data driven or machine l...