Table 2. Benchmark: PDBBind 2007 Refined, Agglomerative Sequence Split^a.

model	Test R2	Test EFχ(R)	Test Pearson	Test Spearman	Test MUE
PotentialNet	0.480 (0.030)	0.867 (0.036)	0.700 (0.003)	0.694 (0.012)	1.680 (0.061)
ligand-only PotentialNet	0.414 (0.058)	0.883 (0.025)	0.653 (0.031)	0.674 (0.020)	1.712 (0.110)
RF-Score	0.527 (0.014)	1.078 (0.143)	0.732 (0.009)	0.723 (0.013)	1.582 (0.034)
X-Score	0.470	1.117	0.702	0.764	1.667

^aError bars are recorded as standard deviation of the test metric over three random initializations of the best model as determined by average validation set score. MUE is mean unsigned error. X-Score does not have error because it is a deterministic linear model.