arXiv CS
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SweepANN: A GPU-Accelerated Large-K Approximate Vector Search for Drug Discovery
DrugCLIP places small molecules and protein pockets in one space, turning genome-wide drug discovery into large-K retrieval by vector proximity. A campaign fixes over 20K pockets in advance for one library of over 500M molecules. Each pocket keeps K = 500K candidates, 0.1% of the collection, versus
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