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physics.chem-ph2022★ 9 cited
Accurate global machine learning force fields for molecules with hundreds of atoms
Stefan Chmiela, Valentin Vassilev-Galindo, Oliver T. Unke +4
Global machine learning force fields (MLFFs), that have the capacity to capture collective many-atom interactions in molecular systems, currently only scale up to a few dozen atoms…
physics.chem-ph2022★ 41 cited
Towards Linearly Scaling and Chemically Accurate Global Machine Learning Force Fields for Large Molecules
Adil Kabylda, Valentin Vassilev-Galindo, Stefan Chmiela +2
Machine learning force fields (MLFFs) are gradually evolving towards enabling molecular dynamics simulations of molecules and materials with ab initio accuracy but at a small fract…