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 · 832 citations

Engineering, Computational Chemistry, Chemistry +19

How to Explain Individual Classification Decisions

David Baehrens, Timon Schroeter, Stefan Harmeling et al. · ArXiv.org · 2009 · 760 citations · Full text

Artificial Intelligence, Engineering, Machine Learning +24

Finding Density Functionals with Machine Learning

John Snyder, Matthias Rupp, Katja Hansen et al. · Physical Review Letters · 2012 · 651 citations · Full text

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 · 631 citations · Full text

Engineering, Machine Learning, Machine Learning Tool +19

Machine learning of molecular electronic properties in chemical compound space

Grégoire Montavon, Matthias Rupp, Vivekanand V. Gobre et al. · Repository for Publications and Research Data (ETH Zurich) · 2013 · 391 citations · Full text