2 papers
cs.LG2025
Applications of Modular Co-Design for De Novo 3D Molecule Generation
Danny Reidenbach, Filipp Nikitin, Olexandr Isayev +1
De novo 3D molecule generation is a pivotal task in drug discovery. However, many recent geometric generative models struggle to produce high-quality 3D structures, even if they ma…
cs.LG2025
GEOM-Drugs Revisited: Toward More Chemically Accurate Benchmarks for 3D Molecule Generation
Filipp Nikitin, Ian Dunn, David Ryan Koes +1
Deep generative models have shown significant promise in generating valid 3D molecular structures, with the GEOM-Drugs dataset serving as a key benchmark. However, current evaluati…