E_min: A First-Principles Thermochemical Descriptor for Predicting Molecular Synthesizability
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 E_min, 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 E_min to 134,000 molecules in the QM9 dataset and find that E_min is 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.
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Preprint| Erscheinungsjahr: |
2024 |
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| Erschienen: |
2024 |
| Enthalten in: |
chemRxiv.org - (2024) vom: 30. Jan. Zur Gesamtaufnahme - year:2024 |
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| Sprache: |
Englisch |
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| Beteiligte Personen: |
Lee, Andrew [VerfasserIn] |
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| Links: |
Volltext [kostenfrei] |
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| doi: |
10.26434/chemrxiv-2024-d4jbl |
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| 520 | |a 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 E_min, 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 E_min to 134,000 molecules in the QM9 dataset and find that E_min is 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 | ||
| 650 | 4 | |a Chemistry |7 (dpeaa)DE-84 | |
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