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. 2024 May 6;64(10):4286–4297. doi: 10.1021/acs.jcim.4c00137

Table 5. Predictions on the Roche Data Seta.

  site accuracy/% PPV/% F1-score, %
aGNN3DQM14 90 ± 1 62 ± 2 60 ± 4
T5Chem Classifier 94 ± 1 84 ± 5 79 ± 5
DRFP + RF Classifier 94 ± 1 95 ± 3 80 ± 3
a

For consistency, the models were trained on a data set prepared by Roche to classify all nonquaternary carbons, average of 10 random splits listed.