Table 2 Feature initialization

Atom

Atom type

0 to 100

one-hot encoding

The number of Bonds

0, 1, 2, 3, 4, 5

one-hot / real number

Formal Charge

−2, −1, 0, 1, 2

one-hot / real number

Chirality

unspecified, tetrahedral_cw,

tetrahedral_ccw, other

one-hot encoding

The number of Hs

0, 1, 2, 3, 4

one-hot / real number

Hybridization

sp, sp2, sp3, sp3d, sp3d2

one-hot encoding

Aromaticity

0, 1

one-hot encoding

Atomic mass

mass

real number

Bond

Bond type

single, double,

triple, aromatic

one-hot encoding

Conjugated

0, 1

one-hot encoding

In ring

0, 1

one-hot encoding

Stereo

one, any, e, z, cis, trans

one-hot encoding