Skip to main content

Table 3 The R2 and mean absolute error (MAE) values for the prediction of the HOMO–LUMO gap EHOMO-LUMO (in eV), the isotropic polarizability α (in Bohr3) and the free energy G (in eV)

From: Naturally-meaningful and efficient descriptors: machine learning of material properties based on robust one-shot ab initio descriptors

Property

Dataset size

R2

MAE

EHOMO-LUMO

133,706

0.97

0.15

α

133,706

0.98

0.85

G

133,706

1.00

11

Back to article page

Journal of Cheminformatics

ISSN: 1758-2946

Contact us