Two-Dimensional Energy Histograms as Features for Machine Learning to Predict Adsorption in Diverse Nanoporous Materials

Autor:	Kaihang Shi, Zhao Li, Dylan M. Anstine, Dai Tang, Coray M. Colina, David S. Sholl, J. Ilja Siepmann, Randall Q. Snurr
Rok vydání:	2023
Předmět:	Physical and Theoretical Chemistry Computer Science Applications
Zdroj:	Journal of Chemical Theory and Computation.
ISSN:	1549-9626 1549-9618
DOI:	10.1021/acs.jctc.2c00798
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::c8df04e0e52e3df6d5fed62cf2ce030c https://doi.org/10.1021/acs.jctc.2c00798 Zobrazit plný text záznamu