Given G(V, E), for each vertex v, initial feature vectors {x v | v ∈ V } are derived from one-hot encodings of the atomic number, the number of bonds linked to each atom, the number of bonded hydrogens, and the atomic mass (scaled by dividing by 100). Notably, formal charge, hybridization, and aromaticity are excluded as they vary between resonance structures. For Since the formal charge is removed from the atom featurizer, a molecular-level feature for the net charge of the molecule can be added to distinguish free radicals from cationic or anionic species. This addition is essential when molecules with a net charge, like ions, are present in the dataset. The net charge descriptor q m is incorporated by concatenating it with the aggregated molecular embedding h agg (as shown in Equation ( )). Figure shows the Chemprop architecture using the RIGR and native featurizers.