Publications of Katja Hansen

Hansen, K., 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).

Snyder, J.C., 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).

Montavon, G., 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).

Hansen, K., 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).

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

Pozun, Z.D., 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).