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 |