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physics.comp-ph2011★ 662 cited
Finding Density Functionals with Machine Learning
John C. Snyder, Matthias Rupp, Katja Hansen +2
Machine learning is used to approximate density functionals. For the model problem of the kinetic energy of non-interacting fermions in 1d, mean absolute errors below 1 kcal/mol on…
physics.chem-ph2011★ 2.4k cited
Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning
Matthias Rupp, Alexandre Tkatchenko, Klaus-Robert Müller +1
We introduce a machine learning model to predict atomization energies of a diverse set of organic molecules, based on nuclear charges and atomic positions only. The problem of solv…