DrugEx (Pre-trained) | DrugEx (Fine-tuned) | REINVENT | ORGANIC | Pre-trained | Fine-tuned | |||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|
ε | 0.01 | 0.01 | 0.1 | 0.1 | 0.01 | 0.01 | 0.1 | 0.1 | – | – | – | – |
β | 0.0 | 0.1 | 0.0 | 0.1 | 0.0 | 0.1 | 0.0 | 0.1 | – | – | – | – |
Valid SMILES | 98.3% | 98.9% | 95.9% | 98.8% | 99.1% | 99.0% | 98.2% | 97.5% | 98.8% | 99.8% | 93.9% | 96.2% |
Desired SMILES | 97.5% | 98.0% | 74.6% | 80.9% | 98.3% | 98.5% | 94.4% | 94.5% | 98.2% | 99.8% | 0.7% | 47.9% |
Unique SMILES | 96.5% | 96.3% | 73.0% | 80.0% | 96.5% | 96.6% | 84.8% | 86.0% | 95.8% | 94.8% | 0.7% | 22.7% |
Diversity | 0.74 | 0.75 | 0.80 | 0.80 | 0.75 | 0.74 | 0.80 | 0.80 | 0.75 | 0.67 | 0.83 | 0.82 |