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Fast and accurate modeling of molecular atomization energies with machine learning

Matthias Rupp
Alexandre Tkatchenko
Klaus-Robert Müller
O. Anatole von Lilienfeld

January 31, 2012

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 solving the molecular Schrödinger equation is mapped onto a nonlinear statistical regression problem of reduced complexity. Regression models are trained on and compared to atomization energies computed with hybrid density-functional theory. Cross validation over more than seven thousand organic molecules yields a mean absolute error of ∼10  kcal/mol. Applicability is demonstrated for the prediction of molecular atomization potential energy curves.