Items where Author is "Rupp, Matthias"

2018

Rupp, Matthias and von Lilienfeld, O. Anatole and Burke, Kieron. (2018) Editorial: Special Topic on Data-enabled Theoretical Chemistry. Journal of Chemical Physics, 148 (24). p. 241401.

2015

Ramakrishnan, Raghunathan and Dral, Pavlo O. and Rupp, Matthias and von Lilienfeld, O. Anatole. (2015) Big Data Meets Quantum Chemistry Approximations: The Δ-Machine Learning Approach. Journal of Chemical Theory and Computation, 11 (5). pp. 2087-2096.

von Lilienfeld, O. Anatole and Ramakrishnan, Raghunathan and Rupp, Matthias and Knoll, Aaron. (2015) Fourier series of atomic radial distribution functions: A molecular fingerprint for machine learning models of quantum chemical properties. International Journal of Quantum Chemistry, 115 (16). pp. 1084-1093.

Rupp, Matthias and Ramakrishnan, Raghunathan and von Lilienfeld, O. Anatole. (2015) Machine Learning for Quantum Mechanical Properties of Atoms in Molecules. Journal of Physical Chemistry Letters, 6 (16). pp. 3309-3313.

2014

Ramakrishnan, Raghunathan and Dral, Pavlo O. and Rupp, Matthias and von Lilienfeld, O. Anatole. (2014) Quantum chemistry structures and properties of 134 kilo molecules. Scientific data, 1. p. 140022.

2013

Hansen, Katja and Montavon, Grégoire and Biegler, Franziska and Fazli, Siamac and Rupp, Matthias and Scheffler, Matthias and von Lilienfeld, O. Anatole and Tkatchenko, Alexandre and Müller, Klaus-Robert. (2013) Assessment and Validation of Machine Learning Methods for Predicting Molecular Atomization Energies. Journal of Chemical Theory and Computation, 9 (8). pp. 3404-3419.

Montavon, Gregoire and Rupp, Matthias and Gobre, Vivekanand and Vazquez-Mayagoitia, Alvaro and Hansen, Katja and Tkatchenko, Alexandre and Mueller, Klaus-Robert and von Lilienfeld, O. Anatole. (2013) Machine learning of molecular electronic properties in chemical compound space. New Journal of Physics, 15. 095003.

2012

Rupp, Matthias and Tkatchenko, Alexandre and Mueller, Klaus-Robert and von Lilienfeld, O. Anatole. (2012) Comment on "Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning" Reply. Physical Review Letters, 109 (5). 059802.

Rupp, Matthias and Tkatchenko, Alexandre and Müller, Klaus-Robert and von Lilienfeld, O. Anatole. (2012) Fast and accurate modeling of molecular atomization energies with machine learning. Physical Review Letters, 108 (5). 058301.