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most citedGANs Trained by a Two Time-Scale Update Rule Converge to a Local Nash Equilibrium

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physics.chem-ph2022★ 17 cited

Accurate Machine Learned Quantum-Mechanical Force Fields for Biomolecular Simulations

Oliver T. Unke, Martin Stöhr, Stefan Ganscha +8

Molecular dynamics (MD) simulations allow atomistic insights into chemical and biological processes. Accurate MD simulations require computationally demanding quantum-mechanical ca…