Table 2.

Statistical Comparison of PB Free Energy Prediction Errors between the GB Model and PBGNN on the AMBER PBSA and PBSMALL Benchmarks, Measured by MAPE^a

method	Q1 (%)	median (%)	Q3 (%)	$\mu \left(\mathrm{\%}\right)$	$\sigma \left(\mathrm{\%}\right)$
AMBER PBSA
GB (igb = 1)	1.94	3.18	5.65	4.19	3.21
GB (igb = 2)	2.35	3.40	5.17	3.97	2.32
GB (igb = 5)	2.09	3.54	4.66	3.57	1.98
PBGNN	1.10	2.59	5.17	3.82	3.71
PBSMALL
GB (igb = 1)	2.55	5.45	12.96	13.68	28.97
GB (igb = 2)	4.69	8.20	13.63	17.43	35.42
GB (igb = 5)	2.73	6.31	15.41	17.43	33.73
PBGNN	2.18	4.62	8.57	8.50	12.55

^aReported metrics include the first quartile (Q1), median, third quartile (Q3), mean ($\mu$), and standard deviation ($\sigma$).