Toward a Mobility-Preserving Coarse-Grained Model: A Data-Driven Approach

Coarse-grained molecular dynamics (MD) simulation is a promising alternative to all-atom MD simulation for the fast calculation of system properties, which is imperative in designing materials with a specific target property. There have been several coarse-graining strategies developed over the past few years that provide accurate structural properties of the system. However, these coarse-grained models share a major drawback in that they introduce an artificial acceleration in molecular mobility. In this paper, we report a data-driven approach to generate coarse-grained models that preserve the all-atom molecular mobility. We designed a machine learning model in the form of an artificial neural network, which directly predicts the simulation-ready mobility-preserving coarse-grained potential as an output given the all-atom force field (FF) parameters as inputs. As a proof of principle, we took 2,3,4-trimethylpentane as a model system and described the development of machine learning models in detail. We quantify the artificial acceleration in molecular mobility by defining the acceleration factor as the ratio of the coarse-grained and the all-atom diffusion coefficient. The predicted coarse-grained potential generated by the best machine learning model can bring down the acceleration factor to a value of ∼2, which could be otherwise as large as 7 for a typical value of 3 × 10^-9 m² s^-1 for the all-atom diffusion coefficient. We believe our method will be of interest in the community as a route to generating coarse-grained potentials with accurate dynamics.