Fast and accurate modeling of molecular atomization energies with machine learning |
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Authors: | Rupp Matthias Tkatchenko Alexandre Müller Klaus-Robert von Lilienfeld O Anatole |
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Institution: | Machine Learning Group, Technical University of Berlin, Franklinstr 28/29, 10587 Berlin, Germany. |
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Abstract: | 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 Schr?dinger 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. |
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