Table 2 Features included in each of the 12 atom representations
From: Extended study on atomic featurization in graph neural networks for molecular property prediction
Name no. | A + | F- | ||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
F | A | A + N | A + H | A + C | A + R | A + A | F-N | F-H | F-C | F-R | F-A | |
1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | 9 | 10 | 11 | 12 | |
Atom type | \(\checkmark\) | \(\checkmark\) | \(\checkmark\) | \(\checkmark\) | \(\checkmark\) | \(\checkmark\) | \(\checkmark\) | \(\checkmark\) | \(\checkmark\) | \(\checkmark\) | \(\checkmark\) | \(\checkmark\) |
Neighbors | \(\checkmark\) | \(\checkmark\) | \(\checkmark\) | \(\checkmark\) | \(\checkmark\) | \(\checkmark\) | ||||||
Hydrogens | \(\checkmark\) | \(\checkmark\) | \(\checkmark\) | \(\checkmark\) | \(\checkmark\) | \(\checkmark\) | ||||||
Formal charge | \(\checkmark\) | \(\checkmark\) | \(\checkmark\) | \(\checkmark\) | \(\checkmark\) | \(\checkmark\) | ||||||
In a ring | \(\checkmark\) | \(\checkmark\) | \(\checkmark\) | \(\checkmark\) | \(\checkmark\) | \(\checkmark\) | ||||||
Aromatic | \(\checkmark\) | \(\checkmark\) | \(\checkmark\) | \(\checkmark\) | \(\checkmark\) | \(\checkmark\) | ||||||