Table 6. Statistics of the physical and empirical reference method predictions on the extra test of molecules.

Methods were ranked according to increasing RMSE in this table. Performance statistics of MAE, R², and Kendall’s Tau are also provided. Mean and 95% con1dence intervals of all statistics are presented.

ID	Method Name	Category	Type	RMSE	MAE	R2	Kendall’s Tau (t)
EXT09	clogP (Biobyte)	Empirical	Reference	0.23 [0.16,0.29]	0.17 [0.12,0.23]	0.94 [0.86,0.98]	0.85 [0.75,0.93]
EXT12	MoKaJogP	Empirical	Reference	0.28 [0.20,0.35]	0.22 [0.16,0.28]	0.91 [0.82,0.97]	0.83 [0.73,0.91]
EXT11	logP(o/w) (MOE)	Empirical	Reference	0.32 [0.22,0.41]	0.24 [0.17,0.33]	0.90 [0.81,0.95]	0.80 [0.66,0.91]
EXT10	h_JogP (MOE)	Empirical	Reference	0.43 [0.34,0.51]	0.35 [0.26,0.45]	0.83 [0.62,0.93]	0.74 [0.55,0.90]
EXT13	SlogP (MOE)	Empirical	Reference	0.59 [0.48,0.69]	0.49 [0.36,0.61]	0.71 [0.41,0.87]	0.55 [0.33,0.73]
EXT08	YANK-SMIRNOFF-TIP3P-dry-oct	Physical (MM)	Reference	1.26 [0.88,1.60]	0.97 [0.69,1.28]	0.56 [0.16,0.83]	0.50 [0.23,0.73]
EXT07	YANK-GAFF-TIP3P-dry-oct	Physical (MM)	Reference	1.27 [0.69,1.74]	0.88 [0.57,1.26]	0.55 [0.19,0.88]	0.60 [0.34,0.81]
EXT02	YANK-GAFF-TIP3P-wet-oct	Physical (MM)	Reference	1.38 [0.94,1.78]	1.03 [0.70,1.40]	0.58 [0.26,0.83]	0.58 [0.35,0.78]
EXT05	YANK-SMIRNOFF-TIP3P-wet-oct	Physical (MM)	Reference	1.50 [0.96,1.98]	1.11 [0.75,1.52]	0.50 [0.13,0.81]	0.54 [0.29,0.75]