Riehl James R, Zimmerman Maxwell I, Singh Matthew F, Bowman Gregory R, Ching ShiNung
Department of Electrical and Systems Engineering, Washington University in St Louis, 1 Brookings Drive, St Louis, MO 63130, USA.
Department of Biochemistry and Molecular Biophysics, Washington University School of Medicine, 660 S Euclid Avenue, St Louis, MO 63110, USA.
J R Soc Interface. 2020 Sep;17(170):20200126. doi: 10.1098/rsif.2020.0126. Epub 2020 Sep 9.
Equilibria, or fixed points, play an important role in dynamical systems across various domains, yet finding them can be computationally challenging. Here, we show how to efficiently compute all equilibrium points of discrete-valued, discrete-time systems on sparse networks. Using graph partitioning, we recursively decompose the original problem into a set of smaller, simpler problems that are easy to compute, and whose solutions combine to yield the full equilibrium set. This makes it possible to find the fixed points of systems on arbitrarily large networks meeting certain criteria. This approach can also be used without computing the full equilibrium set, which may grow very large in some cases. For example, one can use this method to check the existence and total number of equilibria, or to find equilibria that are optimal with respect to a given cost function. We demonstrate the potential capabilities of this approach with examples in two scientific domains: computing the number of fixed points in brain networks and finding the minimal energy conformations of lattice-based protein folding models.
平衡点,即不动点,在各个领域的动力系统中都起着重要作用,但找到它们在计算上可能具有挑战性。在这里,我们展示了如何有效地计算稀疏网络上离散值、离散时间系统的所有平衡点。通过图划分,我们将原始问题递归地分解为一组更小、更简单且易于计算的问题,这些问题的解组合起来可得到完整的平衡集。这使得找到满足某些标准的任意大网络上系统的不动点成为可能。这种方法也可以在不计算完整平衡集的情况下使用,在某些情况下,完整平衡集可能会变得非常大。例如,可以使用此方法检查平衡点的存在性和总数,或者找到相对于给定成本函数最优的平衡点。我们通过两个科学领域的例子展示了这种方法的潜在能力:计算脑网络中的不动点数量以及找到基于晶格的蛋白质折叠模型的最小能量构象。