A Graph Theoretical Approach for Testing Binomiality of Reversible Chemical Reaction Networks

TL;DR

This paper introduces a graph theoretical algorithm to test binomiality in chemical reaction networks, demonstrating comparable or superior performance to existing linear algebra methods and significantly faster results than Groebner basis approaches.

Contribution

It presents a novel graph-based algorithm for testing binomiality, improving efficiency over previous linear algebra methods and outperforming algebraic techniques like Groebner bases.

Findings

Graph algorithm performs similarly or better than linear algebra approach.

Significantly faster than Groebner basis and quantifier elimination methods.

Experimental results on biochemical models validate the efficiency of the proposed method.

Abstract

We study binomiality of the steady state ideals of chemical reaction networks. Considering rate constants as indeterminates, the concept of unconditional binomiality has been introduced and an algorithm based on linear algebra has been proposed in a recent work for reversible chemical reaction networks, which has a polynomial time complexity upper bound on the number of species and reactions. In this article, using a modified version of species--reaction graphs, we present an algorithm based on graph theory which performs by adding and deleting edges and changing the labels of the edges in order to test unconditional binomiality. We have implemented our graph theoretical algorithm as well as the linear algebra one in Maple and made experiments on biochemical models. Our experiments show that the performance of the graph theoretical approach is similar to or better than the linear algebra approach, while it is drastically faster than Groebner basis and quantifier elimination methods.