Retrosynthetic planning on Retro*-190 (test)
55.84Avg IterationsEG-MCTS(eMol)
Evaluation results
| Method | Links | ||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| EG-MCTS(eMol)EGN trained on=eMolecules, Building block library (B)=eMolecules2021.12 | 55.84 | 96.84 | 5.07 | — | — | — | — | — | — | — | |
| EG-MCTS2021.12 | 55.84 | — | — | 85.79 | 92.63 | 94.21 | 95.79 | 96.84 | 869.59 | 1,193.79 | |
| MCTS-rollout2021.12 | 62.63 | — | — | 35.26 | 43.68 | 47.37 | 54.74 | 58.95 | 254.32 | — | |
| Retro*-0†2021.12 | 96.14 | — | — | 67.37 | 82.1 | 93.16 | 95.26 | 96.32 | 1,421.9 | 2,108.5 | |
| Retro*†2021.12 | 100.15 | — | — | 71.05 | 85.26 | 88.95 | 90 | 91.05 | 1,209.79 | 1,767.81 | |
| EG-MCTS(ChEMBL)EGN trained on=ChEMBL, Building block library (B)=eMolecules2021.12 | 123.27 | 84.21 | 6.63 | — | — | — | — | — | — | — | |
| EG-MCTS-0Experience Guidance Network=None, Building block library (B)=eMolecules2021.12 | 186.15 | 73.68 | 5.87 | — | — | — | — | — | — | — | |
| EG-MCTS-02021.12 | 186.15 | — | — | 57.37 | 63.68 | 68.42 | 71.05 | 73.68 | 2,525.2 | 3,339.52 | |
| DFPN-E2021.12 | 208.12 | — | — | 50.53 | 58.42 | 64.21 | 68.42 | 75.26 | 3,123.33 | 4,635.08 | |
| Greedy DFS2021.12 | 300.56 | — | — | 38.42 | 40.53 | 44.21 | 45.26 | 46.84 | — | — |