Publications of Katja Hansen

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Journal Article (6)

2015
Journal Article
Hansen, Katja, Franziska Biegler, Raghunathan Ramakrishnan, Wiktor Pronobis, O.Anatole v. Lilienfeld, Klaus-Robert Müller and Alexandre Tkatchenko: Machine Learning Predictions of Molecular Properties: Accurate Many-Body Potentials and Nonlocality in Chemical Space.
MPG.PuRe
DOI
publisher-version
2013
Journal Article
Hansen, Katja, Grégoire Montavon, Franziska Biegler, Siamac Fazli, Matthias Rupp, Matthias Scheffler, O.Anatole von Lilienfeld, Alexandre Tkatchenko and Müller Klaus-Robert: Assessment and Validation of Machine Learning Methods for Predicting Molecular Atomization Energies.
MPG.PuRe
DOI
Journal Article
Montavon, Grégoire, Matthias Rupp, Vivekanand Gobre, Alvaro Vazquez-Mayagoitia, Katja Hansen, Alexandre Tkatchenko, Klaus-Robert Müller and O.Anatole von Lilienfeld: Machine Learning of Molecular Electronic Properties in Chemical Compound Space.
MPG.PuRe
DOI
publisher-version
Journal Article
Snyder, John C., Matthias Rupp, Katja Hansen, Leo Blooston, Klaus-Robert Müller and Kieron Burke: Orbital-free bond breaking via machine learning.
MPG.PuRe
DOI
pre-print
publisher-version
2012
Journal Article
Pozun, Zachary D., Katja Hansen, Daniel Sheppard, Matthias Rupp, Klaus-Robert Müller and Graeme Henkelman: Optimizing transition states via kernel-based machine learning.
MPG.PuRe
DOI
Journal Article
Skolidis, Grigorios, Katja Hansen, Guido Sanguinetti and Matthias Rupp: Multi-task learning for pKa prediction.
MPG.PuRe
DOI
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