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physics.chem-ph2017★ 305 cited
WACSF - Weighted Atom-Centered Symmetry Functions as Descriptors in Machine Learning Potentials
Michael Gastegger, Ludwig Schwiedrzik, Marius Bittermann +2
We introduce weighted atom-centered symmetry functions (wACSFs) as descriptors of a chemical system's geometry for use in the prediction of chemical properties such as enthalpies o…
physics.chem-ph2017★ 519 cited
Machine Learning Molecular Dynamics for the Simulation of Infrared Spectra
Michael Gastegger, Jörg Behler, Philipp Marquetand
Machine learning has emerged as an invaluable tool in many research areas. In the present work, we harness this power to predict highly accurate molecular infrared spectra with unp…