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. 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. 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. download

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