In all models, the atom and bond invariants were chosen based on the choices by Rogers & Hahn [12] and Yang et al. [17]. As shown in Figure , the atom invariants are: (1) The degree (total number of bonds) of the atom, (2) the atomic number limited to 100-elements above Fermium are assigned the one-hot-encoded position 101, (3) the formal charge, (4) the hybridization state, (5) the chiral tag representing, if applicable, the chiral type such as tetrahedral or octahedral, (6) whether the atom is part of a ring, and (7) the total number of hydrogens bonded to the atom. Figure shows the bond invariants, namely: (a) The bond type, (b) the stereochemistry of the bond, (c) whether the bond is part of an aromatic system, (d) whether the bond is part of a conjugated system, (e) the type of the first atom connected by the bond, and (f) the type of the second atom connected by the bond.