Publications of Katja Hansen

Journal Article (6)

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).
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).
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).
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).
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).
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).
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