Pareto Optimization to Accelerate Multi-Objective Virtual Screening. - Jenna C. Fromer; David E. Graff; Connor W. Coley (CoRR, 2023)

Computer-aided multi-objective optimization in small molecule discovery. - Jenna C. Fromer; Connor W. Coley (Patterns, 2023)

Batched Bayesian optimization with correlated candidate uncertainties. - Jenna C. Fromer; Runzhong Wang; Mrunali Manjrekar; Austin Tripp; José Miguel Hernández-Lobato; Connor W. Coley (CoRR, 2024)

An algorithmic framework for synthetic cost-aware decision making in molecular design. - Jenna C. Fromer; Connor W. Coley (Nat. Comput. Sci., 2024)

ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design. - Keir Adams; Kento Abeywardane; Jenna C. Fromer; Connor W. Coley (ICLR, 2025)

Optimal Compound Downselection To Promote Diversity and Parallel Chemistry. - Jenna C. Fromer; Alexandra D. Volkova; Connor W. Coley (J. Chem. Inf. Model., 2025)

Batched Bayesian Optimization by Maximizing the Probability of Including the Optimum. - Jenna C. Fromer; Runzhong Wang; Mrunali Manjrekar; Austin Tripp; José Miguel Hernández-Lobato; Connor W. Coley (J. Chem. Inf. Model., 2025)