2 papers
physics.chem-ph2021
Machine learning based energy-free structure predictions of molecules (closed and open-shell), transition states, and solids
Dominik Lemm, Guido Falk von Rudorff, O. Anatole von Lilienfeld
The computational prediction of atomistic structure is a long-standing problem in physics, chemistry, materials, and biology. Within conventional force-field or {\em ab initio} cal…
physics.comp-ph2020
Coarse Graining Molecular Dynamics with Graph Neural Networks
Brooke E. Husic, Nicholas E. Charron, Dominik Lemm +9
Coarse graining enables the investigation of molecular dynamics for larger systems and at longer timescales than is possible at atomic resolution. However, a coarse graining model…