Table 1. Performance Metrics of GraphConvMol Modela.
| precision | recall | F1 score | accuracy | specificity | |
|---|---|---|---|---|---|
| training | 1.00 | 1.00 | 1.00 | 1.00 | 1.00 |
| validation | 1.00 | 0.80 | 0.89 | 0.99 | 1.00 |
| test | 1.00 | 0.79 | 0.88 | 0.99 | 1.00 |
a
Precision = true positives/(true positives + false positives); recall = true positives/(true positives + false negatives); F1 score = 2((precision × recall)/(precision + recall)); accuracy = (true positives + true negatives)/total population; specificity = true negatives/(true negatives + false positives).