The clogP was calculated using RDKit for a dataset of small and light molecules curated from a subset of the ZINC20 database . Two different message passing algorithms were used to build GNNs: the older, but still used graph convolutional network (GCN) ; and the more recent graph attention network (GAT) . Both networks showed good performance, with an r 2 > 0.96 on the test and validation set, the complete training results and metrics can be seen in Table in the Supplementary Information.