The Hauser Group


machine learning

Academic Journals

  1. Ralf Meyer, Manuel Weichselbaum, Andreas W Hauser. Machine Learning Approaches toward Orbital-free Density Functional Theory: Simultaneous Training on the Kinetic Energy Density Functional and Its Functional Derivative. Journal of Chemical Theory and Computation, 16(9):5685-5694, 2020. details download
  2. Ralf Meyer, Andreas W. Hauser. Geometry optimization using Gaussian process regression in internal coordinate systems. The Journal of Chemical Physics, 152(8), 2020. details download
  3. Ralf Meyer, Klemens S Schmuck, Andreas W Hauser. Machine Learning in Computational Chemistry: An Evaluation of Method Performance for Nudged Elastic Band Calculations. Journal of Chemical Theory and Computation, 15(11):6513-6523, 2019. details download

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