SPIN Unprocessed October 15, 2026 ai_technology research
PMO-Dock: Benchmarking Docking, Specificity, and Generalization in Molecular Optimization
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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 objectives, evaluation practice has become unstandardized, and different methods report results on different docking tasks, often without a shared protocol for fair comparison or sample-efficiency constraints.
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