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Root Mean Squared Errors (kcal/mol) of Training and Testing Sets with Q2 Values (in Parentheses) and Percentages of MD Samples outside the Boundary of the Database (%) in Different Iteration Cycles for SN2 Reaction with Corrections from AM1/MM to B3LYP/6-31G(d)/MM
| RMSE |
percentage outside boundary |
|||
|---|---|---|---|---|
| training set | testing set | NN boundary | QM boundary | |
| cycle 1 | 0.75 | 0.80 (0.942) | 31.6 | 30.6 |
| cycle 2 | 0.75 | 0.80 (0.973) | 0.6 | <0.1 |
| cycle 3 | 0.70 | 0.81 (0.968) | <0.1 | <0.1 |
