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Comparison of Alchemical Methods
| Method | Mutants | R | RMSE | MUE |
|---|---|---|---|---|
| All Point Mutants | ||||
| FEP (Reference [42]) | 712 | 0.63 | 2.06a | 1.58 |
| MSλD with FSWITCH | 32 | 0.914 | 1.39 | 1.15 |
| MSλD with PME | 32 | 0.893 | 1.50 | 1.07 |
| Charge Conserving Point Mutants | ||||
| FEP (Reference [42]) | 534 | 0.69 | 1.84b | 1.38 |
| MSλD with FSWITCH | 30 | 0.901 | 1.30 | 1.12 |
| MSλD with PME | 30 | 0.896 | 1.09 | 0.93 |
The originally cited RMSE of 2.27 was uncentered
The originally cited RMSE of 2.07 was uncentered
