325 citations · 386 across the 6 of their papers we have counts for
Showing 2023 · q-bio.QMShow all
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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…
q-bio.QM2023
Evaluating the roughness of structure-property relationships using pretrained molecular representations
David E. Graff, Edward O. Pyzer-Knapp, Kirk E. Jordan +2
Quantitative structure-property relationships (QSPRs) aid in understanding molecular properties as a function of molecular structure. When the correlation between structure and pro…