Publikation: Machine learning for quantum mechanics in a nutshell
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2015
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International Journal of Quantum Chemistry. Wiley-Blackwell. 2015, 115(16), pp. 1058-1073. ISSN 0020-7608. eISSN 1097-461X. Available under: doi: 10.1002/qua.24954
Zusammenfassung
Models that combine quantum mechanics (QM) with machine learning (ML) promise to deliver the accuracy of QM at the speed of ML. This hands‐on tutorial introduces the reader to QM/ML models based on kernel learning, an elegant, systematically nonlinear form of ML. Pseudocode and a reference implementation are provided, enabling the reader to reproduce results from recent publications where atomization energies of small organic molecules are predicted using kernel ridge regression.
Zusammenfassung in einer weiteren Sprache
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004 Informatik
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machine learning, quantum chemistry, tutorial, kernel ridge regression, implementation
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RUPP, Matthias, 2015. Machine learning for quantum mechanics in a nutshell. In: International Journal of Quantum Chemistry. Wiley-Blackwell. 2015, 115(16), pp. 1058-1073. ISSN 0020-7608. eISSN 1097-461X. Available under: doi: 10.1002/qua.24954BibTex
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year={2015},
doi={10.1002/qua.24954},
title={Machine learning for quantum mechanics in a nutshell},
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journal={International Journal of Quantum Chemistry},
pages={1058--1073},
author={Rupp, Matthias}
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