Tag: physical organic descriptors
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. Digit. Discov. 2024, accepted. DOI: 10.26434/chemrxiv-2024-m5bpn
Paton Research Group
Department of Chemistry
Colorado State University
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patonlab@colostate.edu