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. 2023 Sep 19;15:81. doi: 10.1186/s13321-023-00751-7

Table 12.

Different featurization methods used in literature

Liu [54]
Size Feature
23 Atom type
2 vdW radius and covalent radius
6 Is in a ring of size 3-8
1 Is in aromatic system
1 Electrostatic charge
Duvenaud [1]
Size Feature
44 Atom type
6 Number of neighbors
5 Number of hydrogen atoms
6 Implicit valence
1 Is in aromatic system
Li [77]
Size Feature
13 Atom type
6 Number of neighbors
5 Number of hydrogen atoms
6 Implicit valence
1 Is in aromatic system
1 Number of radical electrons
5 Hybridization type
1 Formal charge
1 Gasteiger partial charge
Yang [7]
Size Feature
101 Atom type
7 Number of bonds
6 Formal charge
5 Chirality
6 Number of hydrogen atoms
6 Hybridization type
1 Is in aromatic system
1 Atomic mass