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Table 7 Exploration of different ML algorithms in the prediction of DFT DM using the 75 most important descriptors obtained for model C

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

ML

MAE (D)

R2/RMSE (D)

Training set

 SVM

0.531

0.819/0.783

 MLP

0.550

0.813/0.797

 RBF

0.561

0.811/0.801

Test set

 SVM

0.526

0.840/0.755

 MLP

0.531

0.836/0.763

 RBF

0.538

0.839/0.757

  1. Predictions for the training set were obtained with ten-fold cross-validation experiments
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Journal of Cheminformatics

ISSN: 1758-2946

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