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    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 by Haas, Brittany C, Hardy, Melissa A, Sowndarya S. V., Shree, Adams, Keir, Coley, Connor W, Paton, Robert S, Sigman, Matthew S

    Published 2025
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