From: Open-source QSAR models for pKa prediction using multiple machine learning approaches
 | Reduced acidic benchmark dataset (1629) | Reduced basic benchmark dataset (1047) | ||||
---|---|---|---|---|---|---|
OPERA | XGB | DNN | OPERA | XGB | DNN | |
Overlapping chemicals | 1059 | 1629 | 1629 | 731 | 1047 | 1047 |
R2 | 0.57 | 0.48 | 0.48 | 0.73 | 0.50 | 0.60 |
RMSE | 2.42 | 2.88 | 2.90 | 1.81 | 2.79 | 2.51 |