Metal-organic chalcogenide assemblies (MOChAs) are hybrid crystals exhibiting unique electronic properties due to the confinement of electrons. This project aims to better understand the geometry of MOChAs in order to design new ones. In particular, spectra will be used as a descriptor of the local environments of silver atoms bonded to sulfur, selenium, or tellurium, using data from the Cambridge Structural Database and the Materials Project. The insights derived from analyzing these geometries will serve as a fitness function for a genetic algorithm, an approach that emulates the evolutionary process of natural selection, to generate new potential MOChAs.

As an aspiring researcher, I am looking forward to gaining more research experience through the SuperUROP program. I am interested in the applications of AI for science and also enjoyed taking 6.S966 (Symmetry and its Application to Machine Learning) last spring. This SuperUROP provides the perfect opportunity to apply what I learned in that course to an interesting problem at the intersection of AI and computational chemistry/materials science.