Molecule featurization. ECFPs were computed with the following settings: length = 1024 bis, radius = 2. For the featurization of molecular graphs, the following atom features were one-hotencoded: atom type (C, N, O, S, F, Cl, Br, I, P, Si, B, and Se), implicit atom degree, total atom degree (including hydrogens), explicit valence, implicit valence, total valence, implicit hydrogens, total hydrogens, formal charge, and hybridization. Additionally, atom membership of a set of molecular substructures was binary encoded (Supplementary Table ). ECFPs and all atom features were computed from canonicalized SMILES strings using RDkit 48 v. 2022.09.5.