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Emin: A First-Principles Thermochemical Descriptor for Predicting Molecular Synthesizability

Authors :
Lee, Andrew S.
Elliott, Sarah
Harb, Hassan
Ward, Logan
Foster, Ian
Curtiss, Larry
Assary, Rajeev S.
Source :
Journal of Chemical Information and Modeling; February 2024, Vol. 64 Issue: 4 p1277-1289, 13p
Publication Year :
2024

Abstract

Predicting the synthesizability of a new molecule remains an unsolved challenge that chemists have long tackled with heuristic approaches. Here, we report a new method for predicting synthesizability using a simple yet accurate thermochemical descriptor. We introduce Emin, the energy difference between a molecule and its lowest energy constitutional isomer, as a synthesizability predictor that is accurate, physically meaningful, and first-principles based. We apply Eminto 134,000 molecules in the QM9 data set and find that Eminis accurate when used alone and reduces incorrect predictions of “synthesizable” by up to 52% when used to augment commonly used prediction methods. Our work illustrates how first-principles thermochemistry and heuristic approximations for molecular stability are complementary, opening a new direction for synthesizability prediction methods.

Details

Language :
English
ISSN :
15499596 and 1549960X
Volume :
64
Issue :
4
Database :
Supplemental Index
Journal :
Journal of Chemical Information and Modeling
Publication Type :
Periodical
Accession number :
ejs65490602
Full Text :
https://doi.org/10.1021/acs.jcim.3c01583