Model | Â | Set A, Training | Set A, Test | Set B, Training | Set B, Test |
---|---|---|---|---|---|
PLS with NitFormE | PC1 | 0.76 ± 0.02 | 0.63 ± 0.08 | 0.80 ± 0.02 | 0.78 ± 0.05 |
 | PC2 | 0.88 ± 0.03 | 0.56 ± 0.09 | 0.83 ± 0.01 | 0.80 ± 0.04 |
PLS without NitFormE | PC1 | 0.76 ± 0.02 | 0.62 ± 0.08 | 0.80 ± 0.02 | 0.79 ± 0.05 |
 | PC2 | 0.89 ± 0.02 | 0.54 ± 0.09 | 0.84 ± 0.01 | 0.80 ± 0.04 |
Nitrenium Formation Energy Alone |  | 0.72 ± 0.04 | 0.71 ± 0.09 | 0.78 ± 0.02 | 0.77 ± 0.05 |
Random Forest with NitFormE |  |  | 0.62 ± 0.01 |  | 0.855 ± 0.003 |
Random Forest without Nitrenium Formation Energy |  |  | 0.61 ± 0.01 |  | 0.851 ± 0.003 |