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G. Simonyan

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#machine learning Preprint Oct 2026

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

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 metho...

G. Simonyan, T. Abrahamyan, N. Abelyan et al. · 0 citations

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