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PMO-Dock: Benchmarking Docking, Specificity, and Generalization in Molecular Optimization

arXiv:2610.19011v1 Announce Type: new Abstract: The Practical Molecular Optimization (PMO) benchmark standardized evaluation in molecular optimization, but it is built on simple property-based oracles that do not capture structure-based drug design. As the field has moved to docking-based objective…

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  1. 2026-10-15 04:00 · arXiv cs.LG
    PMO-Dock: Benchmarking Docking, Specificity, and Generalization in Molecular Optimization

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