Further studies should investigate how an extension of the genetic algorithm scoring functions would impact the quality and disparity of the output molecules. This study has highlighted the importance of considering multiple reaction steps to hinder the introduction of barriers. The scoring function could therefore be extended to include more than two intermediates in order to perform multi-objective optimization of multiple reaction energies. This could either be reaction energies for selected forward and backwards reactions or for separate sub-reactions of the Schrock cycle. Furthermore, future scoring functions could consider the first N 2 protonation step and both types of charge transfer (protonation and reduction), in order to prevent the introduction of barriers of sub-reactions not involved in the scoring function. Other things to consider could be the effect of new ligands on the two possible pathways for the NH 3 N 2 exchange or the steric protection of the Mo atom.