Rapid prediction of conformationally-dependent DFT-level descriptors using graph neural networks for carboxylic acids and alkyl amines

Rapid prediction of conformationally-dependent DFT-level descriptors using graph neural networks for carboxylic acids and alkyl amines

Data-driven reaction discovery and development is a growing field that relies on the use of molecular descriptors to capture key information about substrates, ligands, and targets. Broad adaptation of this strategy is hindered by the associated computational cost of descriptor calculation, especiall...

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Bibliographic Details
Main Authors: Haas, Brittany C, Hardy, Melissa A, Sowndarya S. V., Shree, Adams, Keir, Coley, Connor W, Paton, Robert S, Sigman, Matthew S
Other Authors: Massachusetts Institute of Technology. Department of Chemical Engineering
Format: Article
Language:English
Published: Royal Society of Chemistry 2025
Online Access:https://hdl.handle.net/1721.1/158096

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https://hdl.handle.net/1721.1/158096

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