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Table 2 Comparison of RegioSQM to two ML-based models. Tautomers are not considered so “RegioSQM20*” (note the “*”) corresponds to the “FF Optimization” entry in Table 1

From: RegioSQM20: improved prediction of the regioselectivity of electrophilic aromatic substitutions

Methodology Full data set One reactive atom
  Corr/Semi/Fail Corr/Fail
RegioSQM20* 90.7%/5.4%/3.9% 92.0%/8.0%
WLN 89.1%/4.9%/6.0% 96.0%/4.0%
IBM RXN 76.3%/23.7% 85.0%/15.0%
  1. “One reactive atom” refers to the subset of the full data set with only one unique experimentally observed reaction site and where RegioSQM20* only predicts one unique (green) reactive site