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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.
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The baseline stands at 0.627 AUC top-10 (10,000-call budget).
Generate molecules with atom-pair similarity to mestranol above 0.75, within 10,000 oracle calls.
The baseline stands at 0.627 AUC top-10 (10,000-call budget).