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Arxiv|May 15, 2024
Mixed Continuous and Categorical Flow Matching for 3D De Novo Molecule GenerationIan Dunn, David Ryan Koes
Arxiv|May 20, 2024
Accelerating Inference in Molecular Diffusion Models with Latent Representations of Protein StructureIan Dunn, David Ryan Koes
Arxiv|December 9, 2024
Exploring Discrete Flow Matching for 3D De Novo Molecule GenerationIan Dunn, David Ryan Koes
Digital Discovery|October 17, 2025
GEOM-drugs revisited: toward more chemically accurate benchmarks for 3D molecule generationFilipp Nikitin, Ian Dunn, David Ryan Koes, et al.
Frontiers in Bioinformatics|September 24, 2025
PharmacoForge: pharmacophore generation with diffusion modelsEmma L Flynn, Riya Shah, Ian Dunn, et al.
Journal of Chemical Information and Modeling|December 10, 2024
CACHE Challenge #1: Docking with GNINA Is All You NeedIan Dunn, Somayeh Pirhadi, Yao Wang, et al.
IBM Journal of Research and Development|April 19, 2021
The Pharmit Backend: A Computer Systems Approach to Enabling Interactive Online Drug DiscoveryDavid Ryan Koes
Molecules (Basel, Switzerland)|December 10, 2021
Virtual Screening with Gnina 1.0Jocelyn Sunseri, David Ryan Koes
Nucleic Acids Research|April 21, 2016
Pharmit: interactive exploration of chemical spaceJocelyn Sunseri, David Ryan Koes
Biorxiv : the Preprint Server for Biology|May 7, 2024
Structure-Infused Protein Language ModelsDaniel Peñaherrera, David Ryan Koes
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