Table 1. Comparisons of pK_a Values by DeepKa, CpHMD Simulations, PropKa, and Experiments.

res	MAE	RMSD	max	R	m
DeepKa vs experiment
All	0.81	1.05	3.27	0.69	0.42
Asp	0.79	1.08	2.91	0.74	0.42
Glu	0.94	1.15	3.27	0.54	0.31
His	0.78	1.01	3.15	0.63	0.42
Lys	0.63	0.84	2.71	0.84	0.59
CpHMD vs experiment
All	0.74	1.02	4.27	0.73	0.65
Asp	0.93	1.24	4.27	0.67	0.54
Glu	0.78	1.06	2.94	0.62	0.50
His	0.57	0.80	2.49	0.80	0.77
Lys	0.53	0.72	2.35	0.89	0.91
DeepKa vs CpHMD
All	0.58	0.79	2.55	0.79	0.54
Asp	0.61	0.82	2.55	0.79	0.56
Glu	0.57	0.82	2.30	0.66	0.46
His	0.66	0.83	2.11	0.72	0.49
Lys	0.45	0.66	2.31	0.94	0.65
PropKa vs experiment
All	0.87	1.12	3.66	0.63	0.45
Asp	0.80	1.05	2.96	0.75	0.47
Glu	0.76	1.06	3.66	0.69	0.65
His	1.20	1.44	3.47	0.19	0.08
Lys	0.81	0.95	2.00	0.80	0.50