Machine Learning Models Predict Calculation Outcomes with the Transferability Necessary for Computational Catalysis

Duan, Chenru; Nandy, Aditya; Adamji, Husain; Roman-Leshkov, Yuriy; Kulik, Heather J.

doi:10.1021/acs.jctc.2c00331

Machine Learning Models Predict Calculation Outcomes with the Transferability Necessary for Computational Catalysis

Journal Article · 23 June 2022 · Journal of Chemical Theory and Computation

DOI:https://doi.org/10.1021/acs.jctc.2c00331· OSTI ID:1977936

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Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States; Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States
Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States

Not provided.

Research Organization:: Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

DOE Contract Number:: NA0003965

OSTI ID:: 1977936

Journal Information:: Journal of Chemical Theory and Computation, Vol. 18, Issue 7; ISSN 1549-9618

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

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