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% |