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Hyperparameters in MORLD.
| Initial molecule | Target structure | Num. of steps | Num. of episodes | Atom types | Weight of SA | Weight of QED |
|---|---|---|---|---|---|---|
| Ponatinib | 3ZOS | 20 | 7000 | C, N, O, F | 1 | 1 |
| Lead | 3ZOS | 20 | 7000 | C, N, O, F | 1 | 1 |
| ZINC12114041 | 3ZOS | 20 | 7000 | C, N, O, F | 1 | 1 |
| None | 5WIU | 48 | 15,000 | C, N, O | 1 | 1 |
| ZINC12203131 | 5WIU | 20 | 7000 | C, N, O, F | 1 | 1 |
| E7449 frag | 4R6E | 24 | 20,000 | C, N, O, F | 1 | 1 |
