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Machine learning for quantum mechanics in a nutshell
Author(s) -
Rupp Matthias
Publication year - 2015
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24954
Subject(s) - kernel (algebra) , computer science , ridge , nonlinear system , quantum , kernel method , artificial intelligence , machine learning , statistical physics , algorithm , quantum mechanics , physics , mathematics , support vector machine , discrete mathematics , paleontology , biology
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. © 2015 Wiley Periodicals, Inc.