Skip to main content

Advertisement

Table 8 Random forest prediction of the DFT DM for the external test sets I and II

From: Machine learning for the prediction of molecular dipole moments obtained by density functional theory

Models/test sets MAE (D) R2/RMSE (D)
C/Ia 0.559 0.598/0.782
F/Ia 0.462 0.690/0.656
MACCS_DMNBO_DMPEOE/Ia 0.370 0.752/0.573
C/IIb 1.362 0.938/1.63
F/IIb 1.344 0.944/1.600
MACCS_DMNBO_DMPEOE/IIb 1.292 0.927/1.545
  1. aTest set I comprising 200 molecules calculated at the B3LYP/6-31G(d,p) level
  2. bTest set II comprising 16 molecules calculated at the B3LYP/6-31G(d) level