The best-performing individuals from the final population are shown in Figure . All molecules possess one ligand coordinating via a nitrile group to the transition metal and another one coordinating via a carbonyl group or the nitrogen atom of a pyridine derivative. All six unique ligands are purchasable building blocks via Sigma-Aldrich and/or Mcule. Figure shows a bar chart of the different coordination sites of the discovered catalysts at different evolutionary steps. In the initial population of the GA, which was selected to have low E values, N-heterocyclic carbenes (NHCs) are the most common coordination sites followed by pyridine derivatives and phosphines. Neither NHCs nor phosphines are found as binding sites after 20 generations of the GA. This could be partially due to a low modified SA score for phosphines and NHCs. Instead more pyridine derivatives are found and nitriles are discovered as a favourable coordination site. After 40 generations, even more ligands coordinating via nitrile groups are found while the number of ligands containing pyridine derivatives as binding sites decreases. Instead, ligands that coordinate via a carbonyl group are preferred. This shows, that the GA actually traverses chemical space since the final population contains mainly coordination sites that are not present in the starting population and not just interpolated between chemical structures present in the starting population.