Single-step retrosynthesis reaction prediction on USPTO-50k GLN
62.5Top-1 AccuracyConRetroBert Stage 2 EMA Mid
Evaluation Results
| Method | Links | ||||
|---|---|---|---|---|---|
| ConRetroBert Stage 2 EMA MidRegime=local USPTO-50k, Stage=2, Stabilization=EMA, Encoder Layers=3 trainable template encoder layers2026.05 | 62.5 | 81.6 | 85.3 | 87.8 | |
| ConRetroBert Stage 2 Frozen-TERegime=local USPTO-50k, Stage=2, Template Encoder=Frozen2026.05 | 61.4 | 78 | 82.3 | 85.7 | |
| RetroSynFlowCategory=ST / TF2026.05 | 60 | 77.9 | 82.7 | 85.3 | |
| ChimeraCategory=ST / TF2026.05 | 59.6 | 82.8 | 89.2 | 94.2 | |
| GraphRetroCategory=ST / TF2026.05 | 53.7 | 68.3 | 72.2 | 75.5 | |
| RetroformerCategory=ST / TF2026.05 | 52.9 | 68.2 | 72.5 | 76.4 | |
| LocalRetroCategory=TB2026.05 | 52.6 | 76 | 84.4 | 90.6 | |
| GLNCategory=TB2026.05 | 52.5 | 74.7 | 81.2 | 87.9 | |
| ConRetroBert Stage 1Regime=local USPTO-50k, Stage=12026.05 | 50.5 | 72.5 | 78.8 | 83.5 | |
| RetroGFNCategory=TB2026.05 | 49.2 | 73.3 | 81.1 | 88 | |
| MEGANCategory=ST / TF2026.05 | 48 | 70.9 | 78.1 | 85.4 |