The 5-fold cross validation results of all the models are shown in Fig. . Post cross-validation, models were trained on the entire data, and validated on two di↵erent additional datasets. The molecular descriptor model, "Select RDKit desc with logP bpKa1 unscaled model", and the molecular fingerprint model, "Morgan FP radius2 model" were selected as the representatives of their respective model types. For convenience, these models are referred to as the 'Descriptor model' and the 'Fingerprint model', respectively.