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Table 1 Comparison of DFT DMs with DMNBO and DMPEOE for the 6703 and 3368 chemical structures of the training and test sets, respectively

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

Set

Chargea

MAE (D)

R2/RMSE (D)

Trb

NBO

1.44

0.626/1.80

PEOE

0.988

0.650/1.53

Tec

NBO

1.44

0.656/1.78

PEOE

0.968

0.659/1.53

  1. aThe DMs were calculated using the DFT geometry optimization
  2. bTraining data set
  3. cTest data set
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Journal of Cheminformatics

ISSN: 1758-2946

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