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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…
cs.LG2024★ 2 cited
Exploring Discrete Flow Matching for 3D De Novo Molecule Generation
Ian Dunn, David R. Koes
Deep generative models that produce novel molecular structures have the potential to facilitate chemical discovery. Flow matching is a recently proposed generative modeling framewo…
cs.LG2019
libmolgrid: GPU Accelerated Molecular Gridding for Deep Learning Applications
Jocelyn Sunseri, David Ryan Koes
There are many ways to represent a molecule as input to a machine learning model and each is associated with loss and retention of certain kinds of information. In the interest of…