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Molecular Simulation Volume 47, 2021 - Issue 10-11: Recent Developments in Molecular Simulation; Guest Editor: Jerome Delhommelle

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Machine learning and descriptor selection for the computational discovery of metal-organic frameworks

Krishnendu MukherjeeDepartment of Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame, IN, USA

https://orcid.org/0000-0002-7727-1461

Yamil J. ColónDepartment of Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame, IN, USACorrespondence[email protected]

https://orcid.org/0000-0001-5316-9692

Pages 857-877 | Received 30 Dec 2020, Accepted 05 Apr 2021, Published online: 29 Apr 2021

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https://doi.org/10.1080/08927022.2021.1916014
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Machine learning and descriptor selection for the computational discovery of metal-organic frameworks

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Machine learning and descriptor selection for the computational discovery of metal-organic frameworks

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