When algebra twinks system biology: a conjecture on the structure of Gröbner bases in complex chemical reaction networks

Abstract: We address the challenge of identifying all real positive steady states in chemical reaction networks (CRNs) governed by mass-action kinetics. Traditional numerical methods often require specific initial guesses and may fail to find all the solutions in systems exhibiting multistability. Gr\"obner bases offer an algebraic framework that systematically transforms polynomial equations into simpler forms, facilitating comprehensive solution enumeration. In this work, we propose a conjecture that CRNs with at most pairwise interactions yield Gr\"obner bases possessing a near-"triangular" structure, under appropriate assumptions. We illustrate this phenomenon using examples from a gene regulatory network and the Wnt signaling pathway, where the Gr\"obner basis approach reliably captures all real positive solutions. Our computational experiments reveal the potential of Gr\"obner bases to overcome limitations of local numerical methods for finding the steady states of complex biological systems, making them a powerful tool for understanding dynamical processes across diverse biochemical models.