Search Results for author:
Found 2 papers, 1 papers with code
ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design
Inspired by traditional ligand discovery, we compose 3D similarity scoring functions to assess ShEPhERD's ability to conditionally generate novel molecules with desired interaction profiles.
Batched Bayesian optimization with correlated candidate uncertainties
Batched Bayesian optimization (BO) can accelerate molecular design by efficiently identifying top-performing compounds from a large chemical library.
Cannot find the paper you are looking for? You can
Submit a new open access paper.
