Tipping points of evolving epidemiological networks: Machine learning-assisted, data-driven effective modeling.

We study the tipping point collective dynamics of an adaptive susceptible-infected-susceptible (SIS) epidemiological network in a data-driven, machine learning-assisted manner. We identify a parameter-dependent effective stochastic differential equation (eSDE) in terms of physically meaningful coarse mean-field variables through a deep-learning ResNet architecture inspired by numerical stochastic integrators. We construct an approximate effective bifurcation diagram based on the identified drift term of the eSDE and contrast it with the mean-field SIS model bifurcation diagram. We observe a subcritical Hopf bifurcation in the evolving network's effective SIS dynamics that causes the tipping point behavior; this takes the form of large amplitude collective oscillations that spontaneously-yet rarely-arise from the neighborhood of a (noisy) stationary state. We study the statistics of these rare events both through repeated brute force simulations and by using established mathematical/computational tools exploiting the right-hand side of the identified SDE. We demonstrate that such a collective SDE can also be identified (and the rare event computations also performed) in terms of data-driven coarse observables, obtained here via manifold learning techniques, in particular, Diffusion Maps. The workflow of our study is straightforwardly applicable to other complex dynamic problems exhibiting tipping point dynamics.

Learning effective stochastic differential equations from microscopic simulations: Linking stochastic numerics to deep learning.

We identify effective stochastic differential equations (SDEs) for coarse observables of fine-grained particle- or agent-based simulations; these SDEs then provide useful coarse surrogate models of the fine scale dynamics. We approximate the drift and diffusivity functions in these effective SDEs through neural networks, which can be thought of as effective stochastic ResNets. The loss function is inspired by, and embodies, the structure of established stochastic numerical integrators (here, Euler-Maruyama and Milstein); our approximations can thus benefit from backward error analysis of these underlying numerical schemes. They also lend themselves naturally to "physics-informed" gray-box identification when approximate coarse models, such as mean field equations, are available. Existing numerical integration schemes for Langevin-type equations and for stochastic partial differential equations can also be used for training; we demonstrate this on a stochastically forced oscillator and the stochastic wave equation. Our approach does not require long trajectories, works on scattered snapshot data, and is designed to naturally handle different time steps per snapshot. We consider both the case where the coarse collective observables are known in advance, as well as the case where they must be found in a data-driven manner.

Kinetic Monte Carlo simulations of travelling pulses and spiral waves in the lattice Lotka-Volterra model.

Kinetic Monte Carlo simulations are used to study the stochastic two-species Lotka-Volterra model on a square lattice. For certain values of the model parameters, the system constitutes an excitable medium: travelling pulses and rotating spiral waves can be excited. Stable solitary pulses travel with constant (modulo stochastic fluctuations) shape and speed along a periodic lattice. The spiral waves observed persist sometimes for hundreds of rotations, but they are ultimately unstable and break-up (because of fluctuations and interactions between neighboring fronts) giving rise to complex dynamic behavior in which numerous small spiral waves rotate and interact with each other. It is interesting that travelling pulses and spiral waves can be exhibited by the model even for completely immobile species, due to the non-local reaction kinetics.

Simulation of traveling interface pulses in bistable surface reactions.

A couple of bistable oxidation reactions on Rh(110), the CH_{3}OH+O_{2} and the NH_{3}+O_{2} reactions, exhibit localized excitations at the interface between oxygen-poor and oxygen-rich phase that propagate in a pulselike manner along the interface. A three-variable reaction-diffusion model is set up based on a mechanism that explains the localized excitations as being caused by temporary structural defects generated in the vicinity of the interface. The structural defects are a consequence of different densities of surface atoms in the oxygen-induced reconstruction phases and in the nonreconstructed (1×1) phase. One- and two-dimensional simulations show that traveling interface pulses (TIPs) exist in a region of so-called double metastability adjacent to the equistability point of the bistable system. As in the experiment, we observe triangular-shaped TIPs that move fast along the interface. Diffusional anisotropy is not required for the occurrence of TIPs. All essential features of the experiment are reproduced by the simulations.