Polyhedral geometry and combinatorics of an autocatalytic ecology in chemical and cluster chemical reaction networks


Developing a mathematical understanding of autocatalysis in chemical reaction networks has both theoretical and practical implications. For a class of autocatalysis, which we term ‘stoichiometric autocatalysis’, we show that it is possible to classify them in equivalence classes and develop mathematical results about their behavior. We also provide a linear-programming algorithm to exhaustively enumerate them and a scheme to visualize their polyhedral geometry and combinatorics. We then define cluster chemical reaction networks, a framework for coarse-graining realistic chemical reactions using conservation laws. We find that the list of minimal autocatalytic subnetworks in a maximally connected cluster chemical reaction network with one conservation law grows exponentially in the number of species. We end our discussion with open questions concerning autocatalysis and multidisciplinary opportunities for future investigation.