Retrosynthesis prediction on USPTO-50k (40/5/5)
0.58Top-1 AccuracyAT MaxFrag
Evaluation results
| Method | Links | ||||
|---|---|---|---|---|---|
| AT MaxFragTraining set size=40k samples, Evaluation protocol=MaxFrag2020.03 | 0.58 | 0.734 | 0.848 | 0.891 | |
| ATTraining set size=40k samples2020.03 | 0.532 | 0.681 | 0.805 | 0.852 | |
| Graph Logic NetworkProcessing=same as in [12, 19]2020.03 | 0.525 | — | 0.756 | 0.837 | |
| G2GsProcessing=same as in [12]2020.03 | 0.489 | — | 0.725 | 0.755 | |
| Transformer, augmentationProcessing=same as in [12]2020.03 | 0.448 | 0.571 | 0.577 | 0.794 | |
| Transformer (6*8), (self corrected)Reagents removal=reagents from reactants are removed2020.03 | 0.437 | — | 0.652 | 0.687 | |
| Seq2SeqReaction processing=splitting reactions with multiple products into single product; removal of trivial products2020.03 | 0.374 | — | 0.57 | 0.617 | |
| Similarity-basedProcessing=same as in [12]2020.03 | 0.373 | — | 0.633 | 0.741 |