136 citations · 152 across the 7 of their papers we have counts for
5 papers · 1 filter
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…
An algorithmic framework for synthetic cost-aware decision making in molecular design
Jenna C. Fromer, Connor W. Coley
Small molecules exhibiting desirable property profiles are often discovered through an iterative process of designing, synthesizing, and testing sets of molecules. The selection of…
Pareto Optimization to Accelerate Multi-Objective Virtual Screening
Jenna C. Fromer, David E. Graff, Connor W. Coley
The discovery of therapeutic molecules is fundamentally a multi-objective optimization problem. One formulation of the problem is to identify molecules that simultaneously exhibit…
Computer-Aided Multi-Objective Optimization in Small Molecule Discovery
Jenna C. Fromer, Connor W. Coley
Molecular discovery is a multi-objective optimization problem that requires identifying a molecule or set of molecules that balance multiple, often competing, properties. Multi-obj…