Molecule Optimization on GuacaMol v1
39.9Med1 ScoreREINVENT SELFIES
Evaluation Results
| Method | Links | ||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| REINVENT SELFIESRepresentation=SELFIES2026.01 | 39.9 | 31.3 | 61 | 87.8 | 70.6 | 40.9 | 44.1 | 0 | 85.1 | 84.2 | 5.449 | 4 | |
| LSTM HC2026.01 | 38.8 | 33.9 | 56.8 | 85.9 | 73.9 | 26.2 | 41.3 | 0 | 82.4 | 81.8 | 5.21 | 5 | |
| LSTM HC SELFIESRepresentation=SELFIES2026.01 | 36.2 | 27.4 | 52.1 | 83.2 | 60 | 34.9 | 36 | 0 | 79.5 | 76.9 | 4.862 | 9 | |
| GP BO2026.01 | 34.5 | 33.7 | 56.2 | 83.7 | 68.1 | 31.8 | 26.9 | 0 | 81.7 | 80.5 | 4.971 | 7 | |
| DoG-Gen2026.01 | 32.2 | 29.7 | 58.7 | 85 | 62.1 | 25.2 | 34.3 | 0 | 82.3 | 80.8 | 4.903 | 8 | |
| STONED2026.01 | 29.5 | 26.5 | 52.2 | 84.8 | 63.8 | 52.6 | 37.3 | 0 | 86.2 | 85.1 | 5.18 | 6 | |
| SynNet2026.01 | 24.4 | 25.9 | 61 | 82.1 | 59.6 | 6.7 | 40.2 | 0 | 78.3 | 79.7 | 4.579 | 11 | |
| SMILES GARepresentation=SMILES2026.01 | 20.7 | 21 | 45.9 | 83.5 | 57 | 50.4 | 39.6 | 0 | 78 | 77.1 | 4.732 | 10 |