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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
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Journal of Cheminformatics

ISSN: 1758-2946

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