Table 7.
Performance of the final consensus model for the external set II (N=30)
| CONCATENATED training (RELIABLE+CLEANED) | ||||||
|---|---|---|---|---|---|---|
| r2 | RMSE | MAE | ||||
| External Set II | Mean | Std | Mean | Std | Mean | Std |
| All data | 0.43 | 0.01 | 0.73 | 0.02 | 0.56 | 0.01 |
| Data without outliers (n=27)a | 0.66 | 0.01 | 0.59 | 0.01 | 0.46 | 0.01 |
r2: the squared of correlation coefficient of regression, Std: standard deviation obtained from a five iteration loop, RMSE: root mean squared error, MAE: mean absolute error.
a Molecules with Solubility Prediction Variance < 3.