Table 1 Performance of Magicmol in terms of different metrics
Models | Validity (%) | Uniqueness (%) | Novelty (%) | Training set | Synthesizability (%) | Druglikeness (%) | Model parameters | Match rules (%) |
|---|---|---|---|---|---|---|---|---|
Magicmol (BM) | 100.00 | 99.87 | 99.23 | 0.89 M | 0.655 | 0.516 | 4.9 M | 66.86 |
Magicmol (NM) | 96.22 | 98.63 | 100.00 | 0.027 | 0.127 | 17.82 | ||
Magicmol (PM) | 100.00 | 43.30 | 99.47 | 0.885 | 0.714 | 91.48 | ||
Magicmol (SMILES) | 91.15 | 99.67 | 98.28 | 0.715 | 0.579 | 73.65 |