. 2018 Nov 2;4(11):1520–1530. doi: 10.1021/acscentsci.8b00507

Table 1. Benchmark: PDBBind 2007, Refined Train, Core Test^a.

model	Test R²	Test EF_χ^(R)	Test Pearson	Test Spearman	Test stdev	Test MUE
PotentialNet	0.668 (0.043)	1.643 (0.127)	0.822 (0.021)	0.826 (0.020)	1.388 (0.070)	0.626 (0.037)
PotentialNet, (ligand-only control)	0.419 (0.234)	1.404 (0.171)	0.650 (0.017)	0.670 (0.014)	1.832 (0.135)	0.839 (0.005)
TopologyNet, no validation set	N/A	N/A	0.826	N/A	N/A	N/A
RF-Score	N/A	N/A	0.783	0.769	N/A	N/A
X-Score	N/A	N/A	0.643	0.707	N/A	N/A

Error 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. Pearson test scores for TopologyNet are reported from ref (37), and RF- and X-Scores are reported from ref (44).

Table 1. Benchmark: PDBBind 2007, Refined Train, Core Testa.

Table 1. Benchmark: PDBBind 2007, Refined Train, Core Test^a.