Table 3. Atom and bond features.

atom feature	Description	Size
atom type	[B, C, N, O, F, Si, P, S, Cl, As, Se, Br, Te, I, At, meta	16 (one-hot)
degree	number of covalent bonds [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]	11 (one-hot)
hybridization	[sp, sp2, sp3, sp3d, sp3d2]	5 (one-hot)
implicit valence	implicit valence of the atom [0, 1, 2, 3, 4, 5, 6,]	7 (one-hot)
radical electrons	number of radical electrons	1(integer)
formal charge	formal charge of the atom	1 (integer)
aromatic	whether the atom is part of an aromatic system	1 (integer)
bond feature	Description	Size
bone type	[single, double, triple, aromatic]	4 (one-hot)
conjugated	whether the bond is part of a conjugated system	1 (integer)
ring	whether the bond is part of a ring	1 (integer)