Table 1.
Results in terms of overall non-error rate (NERT) considering grid search (GS), genetic algorithms (GA), random search (RS), and tree-structured Parzen estimator (TPE) as optimization strategies in 3-fold cross validation. The computational time for 3-fold cross-validation is also reported in hours (h). Mean and confidence interval among 10 replicas are reported for GA, RS, and TPE results.
| Cross-Validation | ||||||
|---|---|---|---|---|---|---|
| NURA | ClinTox | Tox21 | ||||
| Best NERT | Time (h) | Best NERT | Time (h) | Best NERT | Time (h) | |
| GS | 95.1 | 4905.3 | 93.7 | 1205.2 | 76.4 | 2858.7 |
| GA | 94.1 ± 0.2 | 3.3 | 91.0 ± 1.1 | 1.0 | 74.6 ± 0.5 | 2.3 |
| TPE | 94.5 ± 0.2 | 5.1 | 91.1 ± 0.5 | 1.6 | 74.6 ± 0.8 | 2.8 |
| RS | 93.4 ± 0.4 | 3.2 | 88.5 ± 1.4 | 0.8 | 73.0 ± 1.0 | 2.2 |