Chemically inspired Erdős–Rényi hypergraphs

Abstract

High-order structures have been recognised as suitable models for systems going beyond the binary relationships for which graph models are appropriate. Despite their importance and surge in research on these structures, their random cases have been only recently become subjects of interest. One of these high-order structures is the chemical hypergraph, which relates couples of subsets (hypervertices) of an arbitrary number of vertices. Here we develop the Erdős–Rényi model for chemical hypergraphs, which corresponds to the random realisation of edges of the complete chemical hypergraph. A particular feature of random chemical hypergraphs is that the ratio between their expected number of edges and their expected degree or size is 3/2 for large number of vertices. We highlight the suitability of chemical hypergraphs for modelling large collections of chemical reactions and the importance of random chemical hypergraphs to analyse the unfolding of chemistry.