Lastly, we included a dataset of DDEC partial charges, which includes partial charges calculated with different dielectric constants (ϵ = 4 for charges in protein and ϵ = 78 for charges in water). The dataset comprises 130,267 moderate size organic molecules with elements of types C, H, N, O, S, P, F, Cl, Br, and I, curated from ZINC and ChEMBL databases. A small fraction of data in the ϵ = 78 dataset was dropped due to issues with SMILES conversion. We then randomly split the datasets into 80% training, 10% validation, and 10% test data. Two external test sets of 146 organic liquids and 1081 FDA-approved drugs were used to test the transferability of the models.