A corrected evaluation framework for GEOM-Drugs, including a valency-counting fix and GFN2-xTB-based energy and geometry metrics, changes reported stability scores by up to several percent and reveals a flow-matching versus diffusion performance gap.
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GEOM-Drugs Revisited: Toward More Chemically Accurate Benchmarks for 3D Molecule Generation
A corrected evaluation framework for GEOM-Drugs, including a valency-counting fix and GFN2-xTB-based energy and geometry metrics, changes reported stability scores by up to several percent and reveals a flow-matching versus diffusion performance gap.