Improving Accuracy and Transferability of Machine Learning Chemical Activation Energies by Adding Electronic Structure Information-Reference-Cited by-同舟云学术

Improving Accuracy and Transferability of Machine Learning Chemical Activation Energies by Adding Electronic Structure Information

Author:

Marques Esteban¹²^ORCID,de Gendt Stefan¹²,Pourtois Geoffrey²³^ORCID,van Setten Michiel J.²⁴^ORCID

Affiliation:

1. Department of Chemistry, KU Leuven (University of Leuven), Celestijnenlaan 200 F, Heverlee 3001, Belgium

2. IMEC, Kapeldreef 75, Leuven 3001, Belgium

3. Department of Chemistry, University of Antwerp, Campus Drie Eiken, Universiteitsplein 1, Wilrijk 2610, Belgium

4. ETSF European Theoretical Spectroscopy Facility, Institut de Physique, Université de Liège, Allée du 6 août 17, Liège 4000, Belgium

Funder

Imec Industrial Affiliation Program (IIAP)

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

Link

Reference46 articles.

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