Bioactive hit diversification on LIT-PCBA
100ValiditySynFormer
Evaluation results
| Method | Links | |||||||
|---|---|---|---|---|---|---|---|---|
| SynFormerAmortized=true2026.07 | 100 | 13.8 | 6.7 | 1.31 | 50 | 8 | 6.7 | |
| SynLaD (syn out)Amortized=true2026.07 | 100 | 17.9 | 6.9 | 1.3 | 75 | 5 | 14.6 | |
| REINVENTAmortized=false2026.07 | 98 | 21.1 | 3.7 | 1.15 | 75 | 3 | 16.3 | |
| ShEPhERDAmortized=true2026.07 | 55 | 15.7 | 13 | 1.23 | 18 | 6 | 6.3 | |
| SynLaD (3D out)Amortized=true2026.07 | 49 | 38.1 | 18.8 | 1.45 | 22 | 8 | 12.7 |