Table 4.

Binding free energies obtained for each guest molecule, in kcal/mol, and statistical quantities for each methods

Method	G1	G2	G3	G4	G5	G6	G7	RMSE	Pearson	Kendall	ME
FM(PM6-D3H4)	− 12.0 ± 0.6	− 13.5 ± 1.2	− 16.4 ± 1.1	− 14.2 ± 0.5	− 12.5 ± 0.6	− 18.4 ± 1.3	− 9.8 ± 1.6	3.61	0.81	0.62	− 3.26
FM(GFN-2)	− 13.7 ± 0.7	− 13.9 ± 0.9	− 16.5 ± 0.7	− 15.5 ± 0.9	− 11.3 ± 0.7	− 20.0 ± 0.7	− 14.7 ± 0.9	5.16	0.48	0.43	− 4.52
FM($\omega$B97X-D)	− 12.4 ± 1.0	− 10.4 ± 0.4	− 16.1 ± 0.5	− 15.3 ± 0.7	− 10.9 ± 1.9	− 18.1 ± 2.1	− 11.2 ± 0.8	3.69	0.62	0.33	− 2.92
PM6-D3H4‡	− 9.4 ± 1.1	− 11.8 ± 2.5	− 12.2 ± 2.1	− 11.2 ± 2.2	− 9.7 ± 3.5	− 18.7 ± 1.7	− 5.8 ± 2.7	2.43	0.78	0.52	− 0.69
GFN-2*	− 7.9 ± 0.8	− 7.4 ± 1.0	− 9.4 ± 0.9	− 11.4 ± 1.1	− 18.7 ± 3.6	− 12.6 ± 0.8	− 10.1 ± 1.5	2.94	0.58	0.52	− 0.50
$\omega$B97X-D	− 9.1 ± 0.5	− 12.6 ± 1.7	− 15.5 ± 0.8	− 9.7 ± 1.0	− 10.2 ± 1.8	− 18.1 ± 1.0	− 0.4 ± 2.1	3.86	0.74	0.62	− 0.23
$\omega$B97X-D(blur)	− 11.0 ± 0.5	− 15.0 ± 1.8	− 19.0 ± 0.9	− 20.8 ± 0.9	− 14.6 ± 4.0	− 20.6 ± 1.0	− 3.9 ± 2.0	5.98	0.79	0.43	− 4.42
BLYP	− 9.9 ± 0.5	− 11.9 ± 1.6	− 15.7 ± 0.8	− 14.5 ± 0.9	− 8.7 ± 2.6	− 17.3 ± 1.0	3.1 ± 2.2	5.09	0.66	0.52	− 0.13
BLYP(blur)	− 11.6 ± 0.5	− 13.0 ± 1.6	− 17.8 ± 1.0	− 21.1 ± 1.0	− 14.5 ± 0.8	− 19.4 ± 1.0	− 4.0 ± 2.3	5.52	0.75	0.52	− 3.02
Exp.	− 7.05	− 9.94	− 11.6	− 11.2	− 12.3	− 14.1	− 7.79	–	–	–	–

Method names starting with “FM” represent results obtained prior to correction. Detailed summary for each method can be found in Tables 1 and 3

^‡Ranked submission