Kernel-based machine learning models for fast and accurate estimation of electronic structure calculations outcomes.

Bibliography
* Matthias Rupp: Machine Learning for Quantum Mechanics in a Nutshell, International Journal of Quantum Chemistry, 115(16): 1058–1073, 2015. DOI http://dx.doi.org/10.1002/qua.24954
* Matthias Rupp, Raghunathan Ramakrishnan, O. Anatole von Lilienfeld: Machine Learning for Quantum Mechanical Properties of Atoms in Molecules, Journal of Physical Chemistry Letters, 6(16): 3309–3313, 2015. DOI http://dx.doi.org/10.1021/acs.jpclett.5b01456
* John C. Snyder, Matthias Rupp, Katja Hansen, Klaus-Robert Müller, Kieron Burke: Finding Density Functionals with Machine Learning, Physical Review Letters, 108(25): 253002, 2012. DOI http://dx.doi.org/10.1103/PhysRevLett.108.253002
* Matthias Rupp, Alexandre Tkatchenko, Klaus-Robert Müller, O. Anatole von Lilienfeld: Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning, Physical Review Letters, 108(5): 058301, 2012. DOI http://dx.doi.org/10.1103/PhysRevLett.108.058301

Complete list at https://mrupp.info/publications.html