Username:
mrupp

Title:
Dr.

First Name:
Matthias

Last Name:
Rupp

Published Name:
Matthias Rupp

OpenKIM User ID:
a4c773d3-7e18-4c57-b2c0-176f0e630843



Institution:
Fritz Haber Institute of the Max Planck Society

Department:
Theory

Country:
DE

Website:
https://www.mrupp.info

Biography:


Description of Work:
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


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