. 2023 Oct 6;13(20):13506–13515. doi: 10.1021/acscatal.3c02513

Table 1. Mean Numbers of Sampled Reactions Required to Obtain Barriers within 1 kcal mol^–1 of a Target Value, Averaged over all of the Target Values for Each Data Set.

data set (% complete)	random search	local search	guided local	ML (no barr.)	ML search	bayes. opt.	genetic alg.
MA (100%)	167.11	37.96	26.03	16.78	13.39	13.50	63.16
H₂ (75.6%)	318.94	132.85	259.24	39.09	9.69	10.30	189.22
S_N2 (44.1%)	923.27	470.05	449.67	134.58	47.75	49.48	373.64
E2 (25.6%)	912.72	503.81	653.97	221.04	100.24	116.33	577.08

Table 1. Mean Numbers of Sampled Reactions Required to Obtain Barriers within 1 kcal mol–1 of a Target Value, Averaged over all of the Target Values for Each Data Set.