Katja Hansen
Publications by Year
Research Areas
Computational Drug Discovery Methods, Machine Learning in Materials Science, Analytical Chemistry and Chromatography, Protein Structure and Dynamics, Neural Networks and Applications
Most-Cited Works
- → Machine Learning Predictions of Molecular Properties: Accurate Many-Body Potentials and Nonlocality in Chemical Space(2015)838 cited
- → How to Explain Individual Classification Decisions(2009)760 cited
- → Finding Density Functionals with Machine Learning(2012)654 cited
- → Assessment and Validation of Machine Learning Methods for Predicting Molecular Atomization Energies(2013)634 cited
- → Machine learning of molecular electronic properties in chemical compound space(2013)392 cited
- → Benchmark Data Set for in Silico Prediction of Ames Mutagenicity(2009)355 cited
- → Applicability Domains for Classification Problems: Benchmarking of Distance to Models for Ames Mutagenicity Set(2010)252 cited
- → Orbital-free bond breaking via machine learning(2013)137 cited
- → Optimizing transition states via kernel-based machine learning(2012)111 cited
- Learning Invariant Representations of Molecules for Atomization Energy Prediction(2012)