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Machine Learning Force Fields
Oliver T. Unke, Stefan Chmiela, Huziel E. Sauceda +5
In recent years, the use of Machine Learning (ML) in computational chemistry has enabled numerous advances previously out of reach due to the computational complexity of traditiona…
Molecular Force Fields with Gradient-Domain Machine Learning (GDML): Comparison and Synergies with Classical Force Fields
Huziel E. Sauceda, Michael Gastegger, Stefan Chmiela +2
Modern machine learning force fields (ML-FF) are able to yield energy and force predictions at the accuracy of high-level methods, but at a much lower computational cos…
Dynamical Strengthening of Covalent and Non-Covalent Molecular Interactions by Nuclear Quantum Effects at Finite Temperature
Huziel E. Sauceda, Valentin Vassilev-Galindo, Stefan Chmiela +2
Nuclear quantum effects (NQE) tend to generate delocalized molecular dynamics due to the inclusion of the zero point energy and its coupling with the anharmonicities in interatomic…