136 citations · 152 across the 7 of their papers we have counts for
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q-bio.QM2023★ 3 cited
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…
q-bio.QM2023
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…