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. 2022 Jan 21;1(2):91–97. doi: 10.1039/d1dd00006c

Reaction classification accuracy on the USPTO 1k TPL data set.

USPTO 1k TPL Classifier Accuracy CEN MCC
rxnfp 5-NN 0.989 0.006 0.989
AP3 256 5-NN 0.295 0.242 0.292
DRFP (subtraction) 5-NN 0.851 0.850 0.074
DRFP 5-NN 0.917 0.041 0.917
AP3 256 MLP 0.809 0.101 0.808
DRFP MLP 0.977 0.011 0.977