Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

09/12/2011

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by   Matthias Rupp, et al.

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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 non-linear 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 small organic molecules yields a mean absolute error of 10 kcal/mol. Applicability is demonstrated for the prediction of molecular atomization potential energy curves.