A machine learning enabled hybrid optimization framework for efficient coarse-graining of a model polymer

Z Shireen and H Weeratunge and A Menzel and AW Phillips and RG Larson and K Smith-Miles and E Hajizadeh, NPJ COMPUTATIONAL MATERIALS, 8, 224 (2022).

DOI: 10.1038/s41524-022-00914-4

This work presents a framework governing the development of an efficient, accurate, and transferable coarse-grained (CG) model of a polyether material. The framework combines bottom-up and top-down approaches of coarse-grained model parameters by integrating machine learning (ML) with optimization algorithms. In the bottom-up approach, bonded interactions of the CG model are optimized using deep neural networks (DNN), where atomistic bonded distributions are matched. In the top-down approach, optimization of nonbonded parameters is accomplished by reproducing the temperature-dependent experimental density. We demonstrate that developed framework addresses the thermodynamic consistency and transferability issues associated with the classical coarse-graining approaches. The efficiency and transferability of the CG model is demonstrated through accurate predictions of chain statistics, the limiting behavior of the glass transition temperature, diffusion, and stress relaxation, where none were included in the parametrization process. The accuracy of the predicted properties are evaluated in context of molecular theories and available experimental data.

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