Table I.

Summary of Performance on Blind Test Datasets

	Dataset
	TEST-PDB		TEST-SG		HTEST-PDB		HTEST-SG
Algorithm	AROC	MCC	AROC	MCC	AROC	MCC	AROC	MCC
XANNpred-PDB	0.854	0.63	—a	—a	0.810	0.50	—a	—a
XANNpred-SG	—a	—a	0.836	0.52	—a	—a	0.877	0.58
XtalPredb	0.707	0.37 (0.29)	0.791	0.47 (0.47)	0.770	0.48 (0.48)	0.701	0.34 (0.27)
OB-Scoreb	0.612	0.23 (0.17)	0.658	0.37 (0.31)	0.644	0.32 (0.30)	0.613	0.24 (0.19)
ParCrysb	0.541	0.17 (0.12)	0.655	0.36 (0.25)	0.634	0.32 (0.21)	0.562	0.23 (0.13)
PXSb	0.574	0.21 (0.17)	0.522	0.13 (0.02)	0.599	0.30 (0.05)	0.416	0 (−0.02)

^aThese values may be inflated due to overlap with training data and therefore are omitted from the table. For completeness, respective AROC/MCC values for XANNpred-SG on TEST-PDB are 0.917/0.66; on HTEST-PDB 0.880/0.62. Respective AROC/MCC values for XANNpred-PDB on TEST-SG are 0.822/0.47; on HTEST-SG 0.857/0.65.

^bMatthews correlation values given for XtalPred, OB-Score, ParCrys, and PXS are maximum possible values. Matthews correlation values in brackets were determined with predictive thresholds quoted in the literature for OB-Score and ParCrys; bracketed values for XtalPred reflect a threshold of 3; bracketed values for PXS reflect a threshold of 0.2.