Katja Hansen

Machine Learning Predictions of Molecular Properties: Accurate Many-Body Potentials and Nonlocality in Chemical Space

Katja Hansen, Franziska Biegler, Raghunathan Ramakrishnan et al. · The Journal of Physical Chemistry Letters · 2015 · 856 citations · Full text

Natural Sciences, Chemistry, Physics +17

How to Explain Individual Classification Decisions

David Baehrens, Timon Schroeter, Stefan Harmeling et al. · ArXiv.org · 2009 · 762 citations · Full text

Computing, Computer Science, Feature Engineering +11

Finding Density Functionals with Machine Learning

John Snyder, Matthias Rupp, Katja Hansen et al. · Physical Review Letters · 2012 · 667 citations · Full text

Natural Sciences, Chemistry, Physics +11

Assessment and Validation of Machine Learning Methods for Predicting Molecular Atomization Energies

Katja Hansen, Grégoire Montavon, Franziska Biegler et al. · Journal of Chemical Theory and Computation · 2013 · 645 citations · Full text

Natural Sciences, Chemistry, Machine Learning +16

Machine learning of molecular electronic properties in chemical compound space

Grégoire Montavon, Matthias Rupp, Vivekanand V. Gobre et al. · MPG.PuRe (Max Planck Society) · 2013 · 396 citations · Full text

Natural Sciences, Chemistry, Computational Chemistry +16