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The role of numerical accuracy in training and evaluating neural network-based potential energy surfaces is examined for different experimental observables.
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Käser, S.; Unke, O. T.; Meuwly, M. Isomerization and decomposition reactions of acetaldehyde relevant to atmospheric processes from dynamics simulations on neural network-based potential energy surfaces. J. Chem. Phys. 2020
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Käser, S.; Richardson, J. O.; Meuwly, M. Transfer Learning for Affordable and High-Quality Tunneling Splittings from Instanton Calculations. J. Chem. Theory Comput. 2022
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2023
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