Accurate Molecular Dynamics Enabled by Efficient Physically Constrained Machine Learning Approaches
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Publisher
Springer International Publishing
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http://link.springer.com/content/pdf/10.1007/978-3-030-40245-7_7
Reference101 articles.
1. M.E. Tuckerman, Ab initio molecular dynamics: basic concepts, current trends and novel applications. J. Phys. Condens. Matter 14(50), R1297 (2002)
2. M. Rupp, A. Tkatchenko, K.-R. Müller, O.A. Von Lilienfeld. Fast and accurate modeling of molecular atomization energies with machine learning. Phys. Rev. Lett. 108(5), 58301 (2012)
3. K. Hansen, G. Montavon, F. Biegler, S. Fazli, M. Rupp, M. Scheffler, O.A. von Lilienfeld, A. Tkatchenko, K.-R. Müller, Assessment and validation of machine learning methods for predicting molecular atomization energies. J. Chem. Theory Comput. 9(8), 3404–3419 (2013)
4. K. Hansen, F. Biegler, R. Ramakrishnan, W. Pronobis, O.A. von Lilienfeld, K.-R. Müller, A. Tkatchenko, Machine learning predictions of molecular properties: accurate many-body potentials and nonlocality in chemical space. J. Phys. Chem. Lett. 6(12), 2326–2331 (2015)
5. M. Rupp, R. Ramakrishnan, O.A. von Lilienfeld, Machine learning for quantum mechanical properties of atoms in molecules. J. Phys. Chem. Lett. 6(16), 3309–3313 (2015)
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