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Gaussian process regression for geometry optimization

, and . Journal of chemical physics, 148 (9): 094114 (2018)
DOI: 10.1063/1.5017103

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Chemical structure prediction based on machine learning. Universität Stuttgart, Stuttgart, Dissertation, (2020)Gaussian Process Regression for Transition State Search, and . J. Chem. Theory Comput., (2018)Gaussian Process Regression for Transition State Search, and . Journal of chemical theory and computation, 14 (11): 5777-5786 (2018)Hessian Matrix Update Scheme for Transition State Search Based on Gaussian Process Regression, and . Journal of Chemical Theory and Computation, 16 (8): 5083--5089 (July 2020)Gaussian process regression for geometry optimization, and . Journal of chemical physics, 148 (9): 094114 (2018)Gaussian Process Regression for Minimum Energy Path Optimization and Transition State Search, , and . The Journal of Physical Chemistry A, 123 (44): 9600-9611 (2019)Gaussian process regression for geometry optimization, and . J. Chem. Phys., 148 (9): 094114 (2018)