Table 2 Median MCC scores of single task and multi-task QSAR models
From: Analysis of the benefits of imputation models over traditional QSAR models for toxicity prediction
Ames | Tox21 | ||
|---|---|---|---|
Single task | RF | 0.526 (0.523–0.527) | 0.402 (0.400–0.405) |
XGB | 0.547 (0.545–0.550) | 0.427 (0.422–0.430) | |
ST-DNN | 0.519 (0.508–0.527) | 0.417 (0.410–0.426) | |
Multi-task | XGB-FN | 0.529 (0.527–0.531) | 0.435 (0.432–0.438) |
MT-DNN | 0.540 (0.527–0.549) | 0.430 (0.423–0.437) | |
Macau | 0.490 (0.484–0.499) | 0.321 (0.319–0.323) |