CVT archives with learned chemical embeddings improve median global hypervolume and multi-objective quality diversity in NLO molecular design compared to grid-based archives.
2010.RDKit: Open-source cheminformatics
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Evolutionary algorithms can discover molecules with improved nonlinear optical properties by simultaneously optimizing hyperpolarizability ratio, HOMO-LUMO gap, polarizability, and energy per atom.
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CVT Archives and Chemical Embedding Measures for Multi-Objective Quality Diversity in Molecular Design
CVT archives with learned chemical embeddings improve median global hypervolume and multi-objective quality diversity in NLO molecular design compared to grid-based archives.
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Multi-Objective Evolutionary Design of Molecules with Enhanced Nonlinear Optical Properties
Evolutionary algorithms can discover molecules with improved nonlinear optical properties by simultaneously optimizing hyperpolarizability ratio, HOMO-LUMO gap, polarizability, and energy per atom.