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Performance of Pipeline Pilot (PP) in the prediction of aqueous solubility for the External Set I (N=181)
| External Set I | r2 | RMSE | MAE |
|---|---|---|---|
| TS1 | 0.73 | 1.01 | 0.79 |
| TS2 | 0.08 | 1.34 | 1.03 |
| TS3 | -0.71 | 1.65 | 1.12 |
| TS4 | 0.45 | 1.59 | 1.12 |
| All data | 0.12 | 1.53 | 1.07 |
r2: the squared of correlation coefficient of regression, RMSE: root mean squared error, MAE: mean absolute error. TS1-TS4: test set 1 to 4
