Mean absolute error (MAE) and R 2 metrics for each acid and amine descriptor predicted for the test set can be found on Figshare. Overall, while 2D-based modeling has shown high predictive accuracies for molecular descriptors of acids and amines, we hypothesized that more information-rich molecular representations capturing aspects of 3D geometry would improve accuracies for atom-and bond-level descriptors particularly sensitive to stereoelectronic effects or 3D molecular structure generally.