58 citations · 105 across the 3 of their papers we have counts for
3 papers
Graph Neural Network Based Coarse-Grained Mapping Prediction
Zhiheng Li, Geemi P. Wellawatte, Maghesree Chakraborty +3
The selection of coarse-grained (CG) mapping operators is a critical step for CG molecular dynamics (MD) simulation. It is still an open question about what is optimal for this cho…
Reconstruction of the interatomic forces from dynamic Scanning Transmission Electron Microscopy data
M. Chakraborty, M. Ziatdinov, O. Dyck +3
We explore the possibility for the reconstruction of the generative physical models describing interactions between atomic units in solids from observational electron microscopy da…
Encoding and Selecting Coarse-Grain Mapping Operators with Hierarchical Graphs
Maghesree Chakraborty, Chenliang Xu, Andrew D. White
Coarse grain (CG) molecular dynamics (MD) can simulate systems inaccessible to fine grain (FG) MD simulations. A CG simulation decreases the degrees of freedom by mapping atoms fro…