4 papers
Generative structural elucidation from mass spectra as an iterative optimization problem
Mrunali Manjrekar, Runzhong Wang, Samuel Goldman +2
Liquid chromatography tandem mass spectrometry (LC-MS/MS) is a critical analytical technique for molecular identification across metabolomics, environmental chemistry, and chemical…
Optimal compound downselection to promote diversity and parallel chemistry
Jenna C. Fromer, Alexandra D. Volkova, Connor W. Coley
Early stage drug discovery and molecular design projects often follow iterative design-make-test cycles. The selection of which compounds to synthesize from all possible candidate…
ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design
Keir Adams, Kento Abeywardane, Jenna Fromer +1
Engineering molecules to exhibit precise 3D intermolecular interactions with their environment forms the basis of chemical design. In ligand-based drug design, bioisosteric analogu…
Batched Bayesian optimization by maximizing the probability of including the optimum
Jenna Fromer, Runzhong Wang, Mrunali Manjrekar +3
Batched Bayesian optimization (BO) can accelerate molecular design by efficiently identifying top-performing compounds from a large chemical library. Existing acquisition strategie…