Systematic coarse-graining of epoxy resins with machine learning-informed energy renormalization

  title={Systematic coarse-graining of epoxy resins with machine learning-informed energy renormalization},
  author={Andrea Giuntoli and Nitin K. Hansoge and Anton van Beek and Zhaoxu Meng and Wei Chen and Sinan Keten},
  journal={npj Computational Materials},
A persistent challenge in molecular modeling of thermoset polymers is capturing the effects of chemical composition and degree of crosslinking (DC) on dynamical and mechanical properties with high computational efficiency. We established a coarse-graining (CG) approach combining the energy renormalization method with Gaussian process surrogate models of molecular dynamics simulations. This allows a machine-learning informed functional calibration of DC-dependent CG force field parameters… 

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