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Finding molecules similar to mestranol
Generate molecules with atom-pair similarity to mestranol above 0.75, within 10,000 oracle calls.
| # | 路线 | AUC top-10 (10,000-call budget) ↑ | 对比基线 |
|---|---|---|---|
| — | 基线 · Best in the PMO paper (GP BO) | 0.627 | 条形从这里开始 |
Generate molecules with atom-pair similarity to mestranol above 0.75, within 10,000 oracle calls.
| # | 路线 | AUC top-10 (10,000-call budget) ↑ | 对比基线 |
|---|---|---|---|
| — | 基线 · Best in the PMO paper (GP BO) | 0.627 | 条形从这里开始 |