Table 2.

Feature Sets for Atomic Representations

feature set	description	size of atom representation	overall feature set size (8n + 1)
one hot	one-hot encoded atom type (atom type determined by base graphical representation)	5 (no. of atom types in PM6 data set)	41
base graphical	atomic no. and coordination no.	2	17
partial charge	effective atomic charge	1	9
graphical → partial charge	average partial charge of all atoms of an atom’s type	1	9
graphical → random	random real number is drawn from a normal distribution for each atom type; this number is used to represent all atoms of this type	1	9