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Title: Active learning of alchemical adsorption simulations; towards a universal adsorption model
Active learning facilitated adsorption predictions in porous materials by incorporating “alchemical” molecules, fugacity, and material features (PC1, PC2) using Gaussian process regression.  more » « less
Award ID(s):
2143346 2118201
PAR ID:
10574103
Author(s) / Creator(s):
; ; ; ;
Publisher / Repository:
Royal Society of Chemistry
Date Published:
Journal Name:
Chemical Science
Volume:
15
Issue:
42
ISSN:
2041-6520
Page Range / eLocation ID:
17671 to 17684
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
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