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Condensed Matter > Disordered Systems and Neural Networks

Title: A deep learning approach to the measurement of long-lived memory kernels from Generalised Langevin Dynamics

Abstract: Memory effects are ubiquitous in a wide variety of complex physical phenomena, ranging from glassy dynamics and metamaterials to climate models. The Generalised Langevin Equation (GLE) provides a rigorous way to describe memory effects via the so-called memory kernel in an integro-differential equation. However, the memory kernel is often unknown, and accurately predicting or measuring it via e.g. a numerical inverse Laplace transform remains a herculean task. Here we describe a novel method using deep neural networks (DNNs) to measure memory kernels from dynamical data. As proof-of-principle, we focus on the notoriously long-lived memory effects of glassy systems, which have proved a major challenge to existing methods. Specifically, we learn a training set generated with the Mode-Coupling Theory (MCT) of hard spheres. Our DNNs are remarkably robust against noise, in contrast to conventional techniques which require ensemble averaging over many independent trajectories. Finally, we demonstrate that a network trained on data generated from analytic theory (hard-sphere MCT) generalises well to data from simulations of a different system (Brownian Weeks-Chandler-Andersen particles). We provide a general pipeline, KernelLearner, for training networks to extract memory kernels from any non-Markovian system described by a GLE. The success of our DNN method applied to glassy systems suggests deep learning can play an important role in the study of dynamical systems that exhibit memory effects.
Subjects: Disordered Systems and Neural Networks (cond-mat.dis-nn); Soft Condensed Matter (cond-mat.soft); Statistical Mechanics (cond-mat.stat-mech)
Journal reference: J. Chem. Phys. 158, 244115 (2023)
DOI: 10.1063/5.0149764
Cite as: arXiv:2302.13682 [cond-mat.dis-nn]
  (or arXiv:2302.13682v2 [cond-mat.dis-nn] for this version)

Submission history

From: Max Kerr Winter [view email]
[v1] Mon, 27 Feb 2023 11:38:25 GMT (844kb,D)
[v2] Wed, 28 Jun 2023 06:01:55 GMT (2918kb)

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