No Arabic abstract
We present a computer-assisted approach to coarse-graining the evolutionary dynamics of a system of nonidentical oscillators coupled through a (fixed) network structure. The existence of a spectral gap for the coupling network graph Laplacian suggests that the graph dynamics may quickly become low-dimensional. Our first choice of coarse variables consists of the components of the oscillator states -their (complex) phase angles- along the leading eigenvectors of this Laplacian. We then use the equation-free framework [1], circumventing the derivation of explicit coarse-grained equations, to perform computational tasks such as coarse projective integration, coarse fixed point and coarse limit cycle computations. In a second step, we explore an approach to incorporating oscillator heterogeneity in the coarse-graining process. The approach is based on the observation of fastdeveloping correlations between oscillator state and oscillator intrinsic properties, and establishes a connection with tools developed in the context of uncertainty quantification.
Lumping a Markov process introduces a coarser level of description that is useful in many contexts and applications. The dynamics on the coarse grained states is often approximated by its Markovian component. In this letter we derive finite-time bounds on the error in this approximation. These results hold for non-reversible dynamics and for probabilistic mappings between microscopic and coarse grained states.
We propose and illustrate an approach to coarse-graining the dynamics of evolving networks (networks whose connectivity changes dynamically). The approach is based on the equation-free framework: short bursts of detailed network evolution simulations are coupled with lifting and restriction operators that translate between actual network realizations and their (appropriately chosen) coarse observables. This framework is used here to accelerate temporal simulations (through coarse projective integration), and to implement coarsegrained fixed point algorithms (through matrix-free Newton-Krylov GMRES). The approach is illustrated through a simple network evolution example, for which analytical approximations to the coarse-grained dynamics can be independently obtained, so as to validate the computational results. The scope and applicability of the approach, as well as the issue of selection of good coarse observables are discussed.
Coarse graining enables the investigation of molecular dynamics for larger systems and at longer timescales than is possible at atomic resolution. However, a coarse graining model must be formulated such that the conclusions we draw from it are consistent with the conclusions we would draw from a model at a finer level of detail. It has been proven that a force matching scheme defines a thermodynamically consistent coarse-grained model for an atomistic system in the variational limit. Wang et al. [ACS Cent. Sci. 5, 755 (2019)] demonstrated that the existence of such a variational limit enables the use of a supervised machine learning framework to generate a coarse-grained force field, which can then be used for simulation in the coarse-grained space. Their framework, however, requires the manual input of molecular features upon which to machine learn the force field. In the present contribution, we build upon the advance of Wang et al.and introduce a hybrid architecture for the machine learning of coarse-grained force fields that learns their own features via a subnetwork that leverages continuous filter convolutions on a graph neural network architecture. We demonstrate that this framework succeeds at reproducing the thermodynamics for small biomolecular systems. Since the learned molecular representations are inherently transferable, the architecture presented here sets the stage for the development of machine-learned, coarse-grained force fields that are transferable across molecular systems.
We study the coarse-graining approach to derive a generator for the evolution of an open quantum system over a finite time interval. The approach does not require a secular approximation but nevertheless generally leads to a Lindblad-Gorini-Kossakowski-Sudarshan generator. By combining the formalism with Full Counting Statistics, we can demonstrate a consistent thermodynamic framework, once the switching work required for the coupling and decoupling with the reservoir is included. Particularly, we can write the second law in standard form, with the only difference that heat currents must be defined with respect to the reservoir. We exemplify our findings with simple but pedagogical examples.
We consider the application of fluctuation relations to the dynamics of coarse-grained systems, as might arise in a hypothetical experiment in which a system is monitored with a low-resolution measuring apparatus. We analyze a stochastic, Markovian jump process with a specific structure that lends itself naturally to coarse-graining. A perturbative analysis yields a reduced stochastic jump process that approximates the coarse-grained dynamics of the original system. This leads to a non-trivial fluctuation relation that is approximately satisfied by the coarse-grained dynamics. We illustrate our results by computing the large deviations of a particular stochastic jump process. Our results highlight the possibility that observed deviations from fluctuation relations might be due to the presence of unobserved degrees of freedom.