Evaluation. The sampled SMILES strings were evaluated for their validity, uniqueness, and novelty using tools available in the RDKit. Eight molecular descriptors were computed: number of aliphatic and aromatic rings, molecular weight, partition coefficient (logP), number of hydrogen bond acceptors and donors, number of rotatable bonds, topological surface area (TPSA). The Kolmogorov-Smirnov (KS) distance was computed as implemented in scipy (scipy.kstest). Scaffold diversity and novelty were calculated by determining their Bemis-Murcko 45 scaffold of each valid molecule.