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Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

Fast and Accurate Modeling of Molecular...

Temat: Fast and Accurate Modeling of Molecular Atomization...

"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."

http://arxiv.org/abs/1109.2618

http://www.newscientist.com/article/mg21328514.900-mol...

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