In this study, the GA was initialized with a population size of 32 oligomers. Each oligomer was composed of a pair of monomers, repeated four time in an alternate fashion (i.e. ABABABAB, where A and B are the first and second monomers in the oligomer, respectively). During the Selection step, we use the GFN2-xTBcalculated HOMO-LUMO gap as the fitness function and eliminate half of the population, that is, 16 oligomers, with the largest HOMO-LUMO gap. In the Crossover step we create 16 new offsprings by randomly choosing two monomers from the surviving population, which brings the total population size back to 32. During the Mutation step, every oligomer has a 40% chance to have one of its monomers replaced by a random monomer from the entire list of possible monomers. We have used the same hyperparameters for the GA from a previous study done in our group as they have shown to be effective for similar molecular systems . The GA terminates the Selection-Crossover-Mutation cycle after 40 generations, which we have found to be sufficient in finding the minimal calculated HOMO-LUMO gap (Figure ). However, since random chance is an integral part of the GA, a single run of the GA can miss many potential oligomers with a low HOMO-LUMO gap-unless the GA is left to run indefinitely, which is an impossible task. For the purpose of saving run time and increasing the chance of finding oligomers with a low HOMO-LUMO gap, we ran the GA ten times in parallel.