Journal of Cheminformatics

Table 2 The validation parameters of DFT and GRNN correction models (RMSE & MAE units: kcal/mol)

From: A machine learning correction for DFT non-covalent interactions based on the S22, S66 and X40 benchmark databases

	RMSE		MAE		DFT		GRNN
	DFT	GRNN	DFT	GRNN	q²	R²	q²	q ²_cv	R²
M062X/6-31G*^(vac) (DFT1)	1.66	0.50	1.34	0.35	0.87	0.98	0.98	0.95	0.99
M062X/6-31G*^a (DFT2)	1.79	0.52	1.13	0.37	0.85	0.93	0.98	0.92	0.99
M062X/6-31G*^b (DFT3)	1.43	0.46	1.00	0.34	0.90	0.96	0.98	0.93	0.99
M062X/6-31+G*^a (DFT4)	2.59	0.54	1.45	0.33	0.68	0.89	0.98	0.96	0.99
ωB97XD/6-31G*^(vac) (DFT5)	1.77	0.47	1.55	0.35	0.85	0.98	0.98	0.96	0.99
ωB97XD/6-31G*^a (DFT6)	1.74	0.54	1.22	0.38	0.86	0.93	0.98	0.93	0.99
ωB97XD/6-31G*^b (DFT7)	1.46	0.46	1.17	0.34	0.90	0.95	0.98	0.94	0.99
B3LYP/6-31G*^a (DFT8)	3.98	0.62	3.01	0.46	0.25	0.80	0.97	0.92	0.98
B3LYP-D3/6-31G*^a (DFT9)	1.89	0.56	1.18	0.40	0.83	0.93	0.98	0.92	0.99
PBE/6-31G*^a (DFT10)	3.15	0.62	2.33	0.46	0.53	0.83	0.97	0.92	0.98
PBE-D3/6-31G*^a (DFT11)	1.96	0.59	1.33	0.45	0.82	0.91	0.97	0.92	0.98

The best results are shown in italics
^vacThe calculations are performed in vacuum
^aThe solvent is set as water (ε = 78.35)
^bThe solvent is set as pentylamine (ε = 4.20), which possess a similar dielectric constant as the protein environment (ε ~4.0)

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