From: Memory-assisted reinforcement learning for diverse molecular de novo design
Target | Memory type | ECFP6 analogs | MMP analogs | Shared MMP cores with the training set |
---|---|---|---|---|
LogP | No memory | 145 | 6 | 5 |
Compound similarity | 421 | 24 | 16 | |
IdenticalBMScaffold | 485 | 30 | 17 | |
IdenticalCarbonSkeleton | 474 | 27 | 19 | |
ScaffoldSimilarity | 549 | 38 | 18 |