Expansion of bond dissociation prediction with machine learning to medicinally and environmentally relevant chemical space

S. V., Shree Sowndarya; Kim, Yeonjoon; Kim, Seonah; St. John, Peter C.; Paton, Robert S.

doi:10.1039/D3DD00169E

Expansion of bond dissociation prediction with machine learning to medicinally and environmentally relevant chemical space

Journal Article · Sun Dec 03 23:00:00 EST 2023 · Digital Discovery

DOI:https://doi.org/10.1039/D3DD00169E· OSTI ID:2203761

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Department of Chemistry, Colorado State University, Fort Collins, CO 80523, USA
Biosciences Center, National Renewable Energy Laboratory, Golden, CO 80401, USA

Bond dissociation energetics underpin the thermodynamics of chemical transformations where bonds are broken or formed and can also be used to predict reaction rates and selectivities.

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Sponsoring Organization:: USDOE

Grant/Contract Number:: AC36-08GO28308

OSTI ID:: 2203761

Alternate ID(s):: OSTI ID: 2279169

Journal Information:: Digital Discovery, Journal Name: Digital Discovery Journal Issue: 6 Vol. 2; ISSN DDIIAI; ISSN 2635-098X

Publisher:: Royal Society of Chemistry (RSC)Copyright Statement

Country of Publication:: United Kingdom

Language:: English

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