17 citations · 17 across the 1 of their papers we have counts for
2 papers
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…
physics.chem-ph2020
Accurate Many-Body Repulsive Potentials for Density-Functional Tight-Binding from Deep Tensor Neural Networks
Martin Stöhr, Leonardo Medrano Sandonas, Alexandre Tkatchenko
We combine density-functional tight-binding (DFTB) with deep tensor neural networks (DTNN) to maximize the strengths of both approaches in predicting structural, energetic, and vib…