These libraries would be poised for application in numerous unique reaction development campaigns, including training set design, as well as statistical modeling and subsequent virtual screening with mechanistically interpretable descriptors. However, given the expansive nature of substrate variations, it is probable that a user will be interested in a compound not included in the library. While DFT calculations of additional acids and amines could be performed, this would not be feasible to do on-the-fly for large virtual screening campaigns, thus motivating our interest in predicting DFTlevel descriptors.