Table 1 Node features of compressed graph representation
From: Compressed graph representation for scalable molecular graph generation
Feature | Type | Dimensionality |
|---|---|---|
Atom type | One-hot (B, C, N, O, F, Si, P, S, Cl, Se, Br, I) | 12 |
Formal charge | One-hot (-1, 1, 2, 3) | 4 |
No. explicit hydrogens | One-hot (1, 2, 3) | 3 |
Total (p) | Â | 19 |