This page presents research in applying Quality Diversity Algorithms to
evolving molecules for various applications. We have specifically worked on evolving non-linear optical (NLO) materials
represented as SMILES strings, and are expanding into other applications as well.
Our code is available on GitHub here. Our paper,
"Multi-Objective Evolutionary Design of Molecules with Enhanced Nonlinear Optical Properties" is on arXiv
here. We also have some work exploring the use of CVT archives titled
"CVT Archives and Chemical Embedding Measures for Multi-Objective Quality Diversity in Molecular Design"
(available here).
GECCO Video Presentation
A short pre-recorded presentation is required by the conference for remote attendees, and that video is shared below: