3 papers
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…
q-bio.BM2025
Scaling Structure Aware Virtual Screening to Billions of Molecules with SPRINT
Andrew T. McNutt, Abhinav K. Adduri, Caleb N. Ellington +4
Virtual screening of small molecules against protein targets can accelerate drug discovery and development by predicting drug-target interactions (DTIs). However, structure-based m…
cs.LG2024
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…