2 citations · 3 across the 3 of their papers we have counts for
3 papers
Utilizing Low-Dimensional Molecular Embeddings for Rapid Chemical Similarity Search
Kathryn E. Kirchoff, James Wellnitz, Joshua E. Hochuli +4
Nearest neighbor-based similarity searching is a common task in chemistry, with notable use cases in drug discovery. Yet, some of the most commonly used approaches for this task st…
The N-ary in the Coal Mine: Avoiding Mixture Model Failure with Proper Validation
Travis Maxfield, Joshua Hochuli, James Wellnitz +4
Modeling the properties of chemical mixtures is a difficult but important part of any modeling process intended to be applicable to the often messy and impure phenomena of everyday…
PLANTAIN: Diffusion-inspired Pose Score Minimization for Fast and Accurate Molecular Docking
Michael Brocidiacono, Konstantin I. Popov, David Ryan Koes +1
Molecular docking aims to predict the 3D pose of a small molecule in a protein binding site. Traditional docking methods predict ligand poses by minimizing a physics-inspired scori…