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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