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. 2022 Sep 2;14:60. doi: 10.1186/s13321-022-00638-z

Table 3.

Distribution of halogenated aromatics and trifluoromethanesulfonate derivatives in the training set and generated set

Halogen atoms classification of reactants Amount Ratio (%)
Training Generated Training Generated
Cl 471 161 5.3 7.1
Br 4939 1356 55.1 60.2
I 3274 670 36.5 29.8
OTf 279 66 3.1 2.9
Total 8963 2253 100 100