Publications of Katja Hansen

Hansen, K.; Biegler, F.; Ramakrishnan, R.; Pronobis, W.; Lilienfeld, O. A. v.; Müller, K.-R.; Tkatchenko, A.: Machine Learning Predictions of Molecular Properties: Accurate Many-Body Potentials and Nonlocality in Chemical Space. The Journal of Physical Chemistry Letters 6 (11), pp. 2326 - 2331 (2015)

Snyder, J. C.; Rupp, M.; Hansen, K.; Blooston, L.; Müller, K.-R.; Burke, K.: Orbital-free bond breaking via machine learning. The Journal of Chemical Physics 139 (22), 224104 (2013)

Montavon, G.; Rupp, M.; Gobre, V.; Vazquez-Mayagoitia, A.; Hansen, K.; Tkatchenko, A.; Müller, K.-R.; von Lilienfeld, O. A.: Machine Learning of Molecular Electronic Properties in Chemical Compound Space. New Journal of Physics 15 (9), 095003 (2013)

Hansen, K.; Montavon, G.; Biegler, F.; Fazli, S.; Rupp, M.; Scheffler, M.; von Lilienfeld, O. A.; Tkatchenko, A.; Müller, K.-R.: Assessment and Validation of Machine Learning Methods for Predicting Molecular Atomization Energies. Journal of Chemical Theory and Computation 9 (8), pp. 3404 - 3419 (2013)

Skolidis, G.; Hansen, K.; Sanguinetti, G.; Rupp, M.: Multi-task learning for pK_a prediction. Journal of Computer-Aided Molecular Design 26 (7), pp. 883 - 895 (2012)

Pozun, Z. D.; Hansen, K.; Sheppard, D.; Rupp, M.; Müller, K.-R.; Henkelman, G.: Optimizing transition states via kernel-based machine learning. The Journal of Chemical Physics 136 (17), 174101 (2012)