Table 2.
Multiclass multilabel performance metrics for the reaction subclass-specific models calculated using 5-fold cross-validation
| Reaction class | Accuracy (%) | Sensitivity (%) | Precision (%) | F1 score (%) | Hamming loss |
|---|---|---|---|---|---|
| Oxidoreductases | 61.5 | 64.3 | 82.8 | 64.9 | 0.036 |
| Transferases | 56.3 | 59.6 | 80.8 | 60.0 | 0.09 |
| Hydrolases | 63.1 | 66.3 | 80.5 | 66.3 | 0.052 |
| Lyases | 64.4 | 67.1 | 77.7 | 67.1 | 0.084 |
| Isomerases | 65.2 | 67.7 | 82.5 | 67.0 | 0.089 |
| Ligases | 77.7 | 80.0 | 84.5 | 79.9 | 0.075 |
All the parameters mentioned above were calculated using multilabel evaluation methodology (see also Tables S3–S8).