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

Table 2. Mean Numbers of Sampled Reactions Required to Obtain Barriers within 1 kcal mol^–1 of a Target Value, Averaged over All except the 5 Highest and 5 Lowest Target Values (or 3 Highest and 3 Lowest in the Case of the Dihydrogen Activation Data Set, due to Its Shorter Barrier Range).

data set (% complete)	random search	local search	guided local	ML (no barr.)	ML search	bayes. opt.	genetic alg.
MA (100%)	18.95	14.71	14.75	9.57	9.46	9.00	17.75
H₂ (75.6%)	21.08	24.45	23.79	11.14	9.14	9.75	13.50
S_N2 (44.1%)	257.59	106.72	87.97	52.65	33.41	35.42	128.55
E2 (25.6%)	211.47	113.91	147.59	92.98	70.37	86.73	160.57

Table 2. Mean Numbers of Sampled Reactions Required to Obtain Barriers within 1 kcal mol–1 of a Target Value, Averaged over All except the 5 Highest and 5 Lowest Target Values (or 3 Highest and 3 Lowest in the Case of the Dihydrogen Activation Data Set, due to Its Shorter Barrier Range).