Adversarial Reverse Mapping of Equilibrated Condensed-Phase Molecular Structures

Understand

A tight and consistent link between resolutions is crucial to further expand the impact of multiscale modeling for complex materials.

• We herein tackle the generation of condensed molecular structures as a refinement -- backmapping -- of a coarse-grained structure.
• Traditional schemes start from a rough coarse-to-fine mapping and perform further energy minimization and molecular dynamics simulations to equilibrate the system.
• In this study we introduce DeepBackmap: A deep neural network based approach to directly predict equilibrated molecular structures for condensed-phase systems.