Coarse-grained and emergent distributed parameter systems from data

数据驱动的粒子动力学：为非平衡系统中涌现行为保持结构的粗粒化

Data-driven particle dynamics: Structure-preserving coarse-graining for emergent behavior in non-equilibrium systems

本文提出了一种基于度量三重括号形式主义的框架，用于数据驱动的粒子动力学粗粒化，以保持非平衡系统中涌现行为的结构特性。

Fine-grained network traffic prediction from coarse data

ICT systems provide detailed information on computer network traffic. However, due to storage limitations, some of the information on past traffic is often only retained in an aggregated form. In this paper we show that Linear Gaussian State Space Models yield simple yet effective methods to make predictions based on time series at different aggregation levels. The models link coarse-grained and fine-grained time series to a single model that is able to provide fine-grained predictions. Our numerical experiments show up to 3.7 times improvement in expected mean absolute forecast error when for…

A new framework for extracting coarse-grained models from time series with multiscale structure

In many applications it is desirable to infer coarse-grained models from observational data. The observed process often corresponds only to a few selected degrees of freedom of a high-dimensional dynamical system with multiple time scales. In this work we consider the inference problem of identifying an appropriate coarse-grained model from a single time series of a multiscale system. It is known that estimators such as the maximum likelihood estimator or the quadratic variation of the path estimator can be strongly biased in this setting. Here we present a novel parametric inference methodolo…

Machine Learning of coarse-grained Molecular Dynamics Force Fields

Atomistic or ab-initio molecular dynamics simulations are widely used to predict thermodynamics and kinetics and relate them to molecular structure. A common approach to go beyond the time- and length-scales accessible with such computationally expensive simulations is the definition of coarse-grained molecular models. Existing coarse-graining approaches define an effective interaction potential to match defined properties of high-resolution models or experimental data. In this paper, we reformulate coarse-graining as a supervised machine learning problem. We use statistical learning theory to…

Ensemble Learning of Coarse-Grained Molecular Dynamics Force Fields with a Kernel Approach

Gradient-domain machine learning (GDML) is an accurate and efficient approach to learn a molecular potential and associated force field based on the kernel ridge regression algorithm. Here, we demonstrate its application to learn an effective coarse-grained (CG) model from all-atom simulation data in a sample efficient manner. The coarse-grained force field is learned by following the thermodynamic consistency principle, here by minimizing the error between the predicted coarse-grained force and the all-atom mean force in the coarse-grained coordinates. Solving this problem by GDML directly is…

Refining Coarse-grained Spatial Data using Auxiliary Spatial Data Sets with Various Granularities

We propose a probabilistic model for refining coarse-grained spatial data by utilizing auxiliary spatial data sets. Existing methods require that the spatial granularities of the auxiliary data sets are the same as the desired granularity of target data. The proposed model can effectively make use of auxiliary data sets with various granularities by hierarchically incorporating Gaussian processes. With the proposed model, a distribution for each auxiliary data set on the continuous space is modeled using a Gaussian process, where the representation of uncertainty considers the levels of granul…