Open AccessDiscovery of Energy Storage Molecular Materials Using Quantum Chemistry-Guided Multiobjective Bayesian Optimization
Author(s) -
Garvit Agarwal,
Hieu A. Doan,
Lily A. Robertson,
Lu Zhang,
Rajeev S. Assary
Publication year - 2021
Publication title -
chemistry of materials
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 3.741
H-Index - 375
eISSN - 1520-5002
pISSN - 0897-4756
DOI - 10.1021/acs.chemmater.1c02040
Subject(s) - computer science , scalability , benchmark (surveying) , density functional theory , bayesian optimization , solvation , reduction (mathematics) , multi objective optimization , materials science , chemistry , molecule , machine learning , database , computational chemistry , mathematics , geometry , geodesy , organic chemistry , geography
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