Machine Learning for Quantum Mechanical Properties of Atoms in Molecules
| dc.contributor.author | Rupp, Matthias | |
| dc.contributor.author | Ramakrishnan, Raghunathan | |
| dc.contributor.author | von Lilienfeld, O. Anatole | |
| dc.date.accessioned | 2020-12-15T12:16:55Z | |
| dc.date.available | 2020-12-15T12:16:55Z | |
| dc.date.issued | 2015-05-02T16:11:05Z | eng |
| dc.description.abstract | We introduce machine learning models of quantum mechanical observables of atoms in molecules. Instant out-of-sample predictions for proton and carbon nuclear chemical shifts, atomic core level excitations, and forces on atoms reach accuracies on par with density functional theory reference. Locality is exploited within nonlinear regression via local atom-centered coordinate systems. The approach is validated on a diverse set of 9 k small organic molecules. Linear scaling of computational cost in system size is demonstrated for saturated polymers with up to submesoscale lengths. | eng |
| dc.description.version | published | eng |
| dc.identifier.arxiv | 1505.00350v2 | eng |
| dc.identifier.doi | 10.1021/acs.jpclett.5b01456 | eng |
| dc.identifier.uri | https://kops.uni-konstanz.de/handle/123456789/52125 | |
| dc.language.iso | eng | eng |
| dc.rights | terms-of-use | |
| dc.rights.uri | https://rightsstatements.org/page/InC/1.0/ | |
| dc.subject | machine learning, chemical shifts, core level ionization energies, forces, density functional theory, kernel ridge regression, linear scaling | eng |
| dc.subject.ddc | 004 | eng |
| dc.title | Machine Learning for Quantum Mechanical Properties of Atoms in Molecules | eng |
| dc.type | JOURNAL_ARTICLE | eng |
| dspace.entity.type | Publication | |
| kops.citation.bibtex | @article{Rupp2015-05-02T16:11:05ZMachi-52125,
year={2015},
doi={10.1021/acs.jpclett.5b01456},
title={Machine Learning for Quantum Mechanical Properties of Atoms in Molecules},
number={16},
volume={6},
journal={Journal of Physical Chemistry Letters},
pages={3309--3313},
author={Rupp, Matthias and Ramakrishnan, Raghunathan and von Lilienfeld, O. Anatole}
} | |
| kops.citation.iso690 | RUPP, Matthias, Raghunathan RAMAKRISHNAN, O. Anatole VON LILIENFELD, 2015. Machine Learning for Quantum Mechanical Properties of Atoms in Molecules. In: Journal of Physical Chemistry Letters. American Chemical Society (ACS). 2015, 6(16), pp. 3309-3313. eISSN 1948-7185. Available under: doi: 10.1021/acs.jpclett.5b01456 | deu |
| kops.citation.iso690 | RUPP, Matthias, Raghunathan RAMAKRISHNAN, O. Anatole VON LILIENFELD, 2015. Machine Learning for Quantum Mechanical Properties of Atoms in Molecules. In: Journal of Physical Chemistry Letters. American Chemical Society (ACS). 2015, 6(16), pp. 3309-3313. eISSN 1948-7185. Available under: doi: 10.1021/acs.jpclett.5b01456 | eng |
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| kops.sourcefield | Journal of Physical Chemistry Letters. American Chemical Society (ACS). 2015, <b>6</b>(16), pp. 3309-3313. eISSN 1948-7185. Available under: doi: 10.1021/acs.jpclett.5b01456 | deu |
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