4 papers
Multi-Objective Evolutionary Design of Molecules with Enhanced Nonlinear Optical Properties
Dominic Mashak, Jacob Schrum, S. A. Alexander
Nonlinear optical (NLO) materials are essential for many photonic, telecommunication, and laser technologies, yet discovering better NLO molecules is computationally challenging du…
Benchmarking Hartree-Fock and DFT for Molecular Hyperpolarizability: Implications for Evolutionary Design
Dominic Mashak, S. A. Alexander
Evolutionary algorithms for molecular design require computationally efficient yet accurate fitness functions. We systematically benchmark Hartree-Fock and density functional theor…
CVT Archives and Chemical Embedding Measures for Multi-Objective Quality Diversity in Molecular Design
Dominic Mashak, Jacob Schrum
Nonlinear optical (NLO) materials are essential for photonic technologies, yet discovering optimal NLO molecules requires balancing multiple competing objectives across vast chemic…
Finding Molecules with Specific Properties: Simulated Annealing vs. Evolution
Dominic Mashak, S. A. Alexander
We compare the ability of a simulated annealing program and an evolutionary algorithm to find molecules with large molecular average hyperpolarizabilities. This property is an impo…