Accurate Multiobjective Design in a Space of Millions of Transition Metal Complexes with Neural-Network-Driven Efficient Global Optimization

Accurate Multiobjective Design in a Space of Millions of Transition Metal Complexes with Neural-Network-Driven Efficient Global Optimization

© 2020 American Chemical Society. The accelerated discovery of materials for real world applications requires the achievement of multiple design objectives. The multidimensional nature of the search necessitates exploration of multimillion compound libraries over which even density functional theory...

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Bibliographic Details
Main Authors: Janet, Jon Paul, Ramesh, Sahasrajit, Duan, Chenru, Kulik, Heather J.
Other Authors: Massachusetts Institute of Technology. Department of Chemical Engineering
Format: Article
Language:English
Published: American Chemical Society (ACS) 2021
Subjects:
General Chemical Engineering
General Chemistry
Online Access:https://hdl.handle.net/1721.1/137104

Internet

https://hdl.handle.net/1721.1/137104

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