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

Table 3. Mean Numbers of Sampled Reactions Required to Obtain Barriers within 1 kcal mol^–1 of a Target Value, Averaged over 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%)	315.27	61.21	37.31	23.98	17.32	17.99	108.56
H₂ (75.6%)	666.45	259.33	533.93	71.69	10.34	10.93	394.23
S_N2 (44.1%)	3053.46	1632.69	1607.13	396.78	93.64	94.46	1157.91
E2 (25.6%)	2525.61	1400.59	1818.65	515.59	168.92	184.41	1535.06

Table 3. Mean Numbers of Sampled Reactions Required to Obtain Barriers within 1 kcal mol–1 of a Target Value, Averaged over 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).