Automated determination of hybrid particle-field parameters by machine learning

Abstract

The hybrid particle-field molecular dynamics method is an efficient alternative to standard particle-based coarse grained approaches. In this work, we propose an automated protocol for optimisation of the effective parameters that define the interaction energy density functional, based on Bayesian optimisation. The machine-learning protocol makes use of an arbitrary fitness function defined upon a set of observables of relevance, which are optimally matched by an iterative process. Employing phospholipid bilayers as test systems, we demonstrate that the parameters obtained through our protocol are able to reproduce reference data better than currently employed sets derived by Flory-Huggins models. The optimisation procedure is robust and yields physically sound values. Moreover, we show that the parameters are satisfactorily transferable among chemically analogous species. Our protocol is general, and does not require heuristic a posteriori rebalancing. Therefore it is particularly suited for optimisation of reliable hybrid particle-field potentials of complex chemical mixtures, and extends the applicability corresponding simulations to all those systems for which calibration of the density functionals may not be done via simple theoretical models.