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Table 1 Energy difference: Wilcoxon signed-rank test on each method pair

From: Bayesian optimization for conformer generation

Method-pair \(N_{rot}\) 1,2,3 4 5 6
Uniform-EI \({8.1\times 10^{-24}}\) \({4.5\times 10^{-23}}\) \({3.5\times 10^{-17}}\) \({2.8\times 10^{-15}}\)
Uniform-LCB \({4.5\times 10^{-24}}\) \({4.5\times 10^{-23}}\) \({3.7\times 10^{-17}}\) \({2.6\times 10^{-15}}\)
EI-LCB \({0.02}\) 0.44 0.89 0.09
  1. Molecules with three or fewer rotatable bonds (\(N_{rot}: 1,2,3\)) are grouped together due to small sample size. The p-values are rounded to 2 significant figures