3 citations · 9 across the 6 of their papers we have counts for
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cs.LG2025
OMTRA: A Multi-Task Generative Model for Structure-Based Drug Design
Ian Dunn, Liv Toft, Tyler Katz +4
Structure-based drug design (SBDD) focuses on designing small-molecule ligands that bind to specific protein pockets. Computational methods are integral in modern SBDD workflows an…
cs.LG2025★ 1 cited
FlowMol3: Flow Matching for 3D De Novo Small-Molecule Generation
Ian Dunn, David R. Koes
A generative model capable of sampling realistic molecules with desired properties could accelerate chemical discovery across a wide range of applications. Toward this goal, signif…
cs.LG2025★ 2 cited
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…