Insufficiency of chemical network model integration using a high-order Taylor series method

The rate of change for the concentrations of chemical substances in a set of reactions is modeled by a nonlinear dynamical system, which warrants the use of numerical integration methods for differential equations. Previous work advocates the use of a specialized high-order Taylor series method because of an observed reduction in computation time. Contrastingly, we show combinatorial and computational difficulties of the standard Taylor series method, which may dramatically increase computational time or reduce the quality of output. We provide two implementations, a naïve algorithm and an algorithm employing dynamic programming; we are able to overcome only some numerical obstacles and therefore conclude that the Taylor series approach is insufficient for large sets of reactions having many chemical substances.