Table 5 Mean node accuracy obtained for the classification of atomic features
From: Extended study on atomic featurization in graph neural networks for molecular property prediction
Input features | Predicted features | Mean accuracy \(\uparrow\) (%) |
|---|---|---|
Atom type Atom type + #hydrogens Atom type + #hydrogens + in ring Atom type + #hydrogens + in ring + is aromatic | Number of neighbors Number of neighbors Number of neighbors Number of neighbors | 99.99 100 100 100 |
Atom type Atom type + #neighbors Atom type + in ring Atom type + #neighbors + in ring Atom type + #neighbors + in ring + is aromatic | Number of hydrogens Number of hydrogens Number of hydrogens Number of hydrogens Number of hydrogens | 91.76 92.67 93.08 93.57 98.00 |
Atom type Atom type + in ring | Is aromatic Is aromatic | 92.87 94.64 |