Neighborhood hypergraph model for topological data analysis

Abstract

Abstract Hypergraph, as a generalization of the notions of graph and simplicial complex, has gained a lot of attention in many fields. It is a relatively new mathematical model to describe the high-dimensional structure and geometric shapes of data sets. In this paper,we introduce the neighborhood hypergraph model for graphs and combine the neighborhood hypergraph model with the persistent (embedded) homology of hypergraphs. Given a graph,we can obtain a neighborhood complex introduced by L. Lovász and a filtration of hypergraphs parameterized by aweight function on the power set of the vertex set of the graph. Theweight function can be obtained by the construction fromthe geometric structure of graphs or theweights on the vertices of the graph. We show the persistent theory of such filtrations of hypergraphs. One typical application of the persistent neighborhood hypergraph is to distinguish the planar square structure of cisplatin and transplatin. Another application of persistent neighborhood hypergraph is to describe the structure of small fullerenes such as C20. The bond length and the number of adjacent carbon atoms of a carbon atom can be derived from the persistence diagram. Moreover, our method gives a highly matched stability prediction (with a correlation coefficient 0.9976) of small fullerene molecules.