Table 12 Different featurization methods used in literature
From: Extended study on atomic featurization in graph neural networks for molecular property prediction
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 |