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

• DOI: 10.1021/acs.jcim.3c01583
• Publication Date: 2024-02-15T22:34:45Z
• Authors: Andrew S. Lee; Sarah Elliott; Hassan Harb; Logan Ward; Ian Foster; Larry Curtiss; Rajeev S. Assary
• Keywords: Thermochemistry

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