Unifying machine learning and quantum chemistry -- a deep neural network for molecular wavefunctions

24 Jun 2019K. T. SchüttM. GasteggerA. TkatchenkoK. -R. MüllerR. J. Maurer

Machine learning advances chemistry and materials science by enabling large-scale exploration of chemical space based on quantum chemical calculations. While these models supply fast and accurate predictions of atomistic chemical properties, they do not explicitly capture the electronic degrees of freedom of a molecule, which limits their applicability for reactive chemistry and chemical analysis... (read more)

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