Table 3.
The initial edge features used in GNN.
| Edge feature | Size | Description |
|---|---|---|
| Bond type | 4 | [single, double, triple, aromatic] (one-hot) |
| Conjugation | 1 | Whether the bond is conjugated [0/1] (one-hot) |
| Ring | 1 | Whether the bond is part of a ring [0/1] (one-hot) |
| Stereo | 6 | [none, any, E/Z or cis/trans] (one-hot) |