Publications of Katja Hansen

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Journal Article (6)

2015
Journal Article
K. Hansen, F. Biegler, R. Ramakrishnan, W. Pronobis, O.A.v. Lilienfeld, K.-R. Müller and A. Tkatchenko: Machine Learning Predictions of Molecular Properties: Accurate Many-Body Potentials and Nonlocality in Chemical Space. The Journal of Physical Chemistry Letters 6 (11), 2326–2331 (2015).
MPG.PuRe
DOI
publisher-version
2013
Journal Article
K. Hansen, G. Montavon, F. Biegler, S. Fazli, M. Rupp, M. Scheffler, O.A. von Lilienfeld, A. Tkatchenko and Müller Klaus-Robert: Assessment and Validation of Machine Learning Methods for Predicting Molecular Atomization Energies. Journal of Chemical Theory and Computation 9 (8), 3404–3419 (2013).
MPG.PuRe
DOI
Journal Article
G. Montavon, M. Rupp, V. Gobre, A. Vazquez-Mayagoitia, K. Hansen, A. Tkatchenko, K.-R. Müller and O.A. von Lilienfeld: Machine Learning of Molecular Electronic Properties in Chemical Compound Space. New Journal of Physics 15 (9), 095003 (2013).
MPG.PuRe
DOI
publisher-version
Journal Article
J.C. Snyder, M. Rupp, K. Hansen, L. Blooston, K.-R. Müller and K. Burke: Orbital-free bond breaking via machine learning. The Journal of Chemical Physics 139 (22), 224104 (2013).
MPG.PuRe
DOI
pre-print
publisher-version
2012
Journal Article
Z.D. Pozun, K. Hansen, D. Sheppard, M. Rupp, K.-R. Müller and G. Henkelman: Optimizing transition states via kernel-based machine learning. The Journal of Chemical Physics 136 (17), 174101 (2012).
MPG.PuRe
DOI
Journal Article
G. Skolidis, K. Hansen, G. Sanguinetti and M. Rupp: Multi-task learning for pKa prediction. Journal of Computer-Aided Molecular Design 26 (7), 883–895 (2012).
MPG.PuRe
DOI
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