when an atom has one bond formed only in the reactant and another bond formed only in the product, the correlation between the breaking/formation of those two bonds cannot be described. Improving this to generate paths that are closer to the actual TSs is one of the future challenges. Additionally, making the optimization method more robust is another direction. Carefully performing direct MaxFlux optimization from the path ends, like the growing string method 7 and the NEB method in ref 18, could enable application to more complex systems, such as topologically constrained structural changes of biomacromolecules.