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.

Haas, B. C.; Hardy, M. A.; Sowndarya S. V., S.; Adams, K.; Coley, C. W.; Paton, R. S.; Sigman, M. S. ChemRxiv. 2024, DOI: 10.26434/chemrxiv-2024-m5bpn