Coarse-graining auto-encoders for molecular dynamics

Molecular dynamics simulations provide theoretical insight into the microscopic behavior of condensed-phase materials and, as a predictive tool, enable computational design of new compounds. However, because of the large spatial and temporal scales of thermodynamic and kinetic phenomena in materials...

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Bibliographic Details
Main Authors: Wang, Wujie (Author), Gomez-Bombarelli, Rafael (Author)
Other Authors: Massachusetts Institute of Technology. Department of Materials Science and Engineering (Contributor)
Format: Article
Language:English
Published: Springer Science and Business Media LLC, 2020-09-10T12:36:58Z.
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