Table 2.
Results in terms of overall non-error rate (NERT), sensitivity (SNT), and specificity (SPT) considering grid search (GS), genetic algorithms (GA), random search (RS), and tree-structured Parzen estimator (TPE) as optimization strategies on the external test set. Confidence intervals among 10 replicas are reported for the GA and RS results.
| External Set | |||||||||
|---|---|---|---|---|---|---|---|---|---|
| NURA | ClinTox | Tox21 | |||||||
| NERT | SNT | SPT | NERT | SNT | SPT | NERT | SNT | SPT | |
| GS | 95.5 | 95.3 | 95.7 | 95.6 | 94.9 | 96.2 | 78.7 | 74.3 | 83.1 |
| GA | 94.4 ± 0.3 | 94.6 ± 0.4 | 94.1 ± 0.4 | 86.4 ± 2.9 | 88.8 ± 2.6 | 84.7 ± 4.5 | 77.6 ± 0.7 | 75.9 ± 0.8 | 79.3 ± 1.8 |
| TPE | 94.7 ± 0.3 | 94.5 ± 0.3 | 95.0 ± 0.7 | 86.6 ± 3.1 | 87.6 ± 5.3 | 85.5 ± 3.5 | 77.4 ± 0.8 | 75.5 ± 2.0 | 79.4 ± 2.4 |
| RS | 93.7 ± 0.6 | 94.1 ± 0.5 | 93.2 ± 0.9 | 86.5 ± 3.4 | 88.4 ± 3.1 | 84.7 ± 4.5 | 75.7 ± 1.3 | 74.6 ± 2.2 | 76.7 ± 3.6 |