Katja Hansen

According to our database, Katja Hansen authored at least 11 papers between 2008 and 2012.

Collaborative distances:

• Dijkstra number of four.
• Erdős number of three.

2012

Novel machine learning methods for computational chemistry.

Katja Hansen

PhD thesis, 2012

Multi-task learning for pKa prediction.

Grigorios Skolidis, Katja Hansen, Guido Sanguinetti, Matthias Rupp

J. Comput. Aided Mol. Des., 2012

Learning Invariant Representations of Molecules for Atomization Energy Prediction.

Grégoire Montavon, Katja Hansen, Siamac Fazli, Matthias Rupp, Franziska Biegler, Andreas Ziehe, Alexandre Tkatchenko, O. Anatole von Lilienfeld, Klaus-Robert Müller

Proceedings of the Advances in Neural Information Processing Systems 25: 26th Annual Conference on Neural Information Processing Systems 2012. Proceedings of a meeting held December 3-6, 2012

2011

StructRank: A New Approach for Ligand-Based Virtual Screening.

Fabian Rathke, Katja Hansen, Ulf Brefeld, Klaus-Robert Müller

J. Chem. Inf. Model., 2011

Finding Density Functionals with Machine Learning

John C. Snyder, Matthias Rupp, Katja Hansen, Klaus-Robert Müller, Kieron Burke

CoRR, 2011

2010

How to Explain Individual Classification Decisions.

David Baehrens, Timon Schroeter, Stefan Harmeling, Motoaki Kawanabe, Katja Hansen, Klaus-Robert Müller

J. Mach. Learn. Res., 2010

Applicability Domains for Classification Problems: Benchmarking of Distance to Models for Ames Mutagenicity Set.

Iurii Sushko, Sergii Novotarskyi, Robert Körner, Anil Kumar Pandey, Artem Cherkasov, Jiazhong Li, Paola Gramatica, Katja Hansen, Timon Schroeter, Klaus-Robert Müller, Lili Xi, Huanxiang Liu, Xiaojun Yao, Tomas Öberg, Farhad Hormozdiari, Phuong Dao, Süleyman Cenk Sahinalp, Roberto Todeschini, Pavel G. Polishchuk, Anatoly G. Artemenko, Victor Kuzmin, Todd Martin, Douglas M. Young, Denis Fourches, Eugene N. Muratov, Alexander Tropsha, Igor I. Baskin, Dragos Horvath, Gilles Marcou, Christophe Muller, Alexandre Varnek, Volodymyr V. Prokopenko, Igor V. Tetko

J. Chem. Inf. Model., 2010

Kernel learning for ligand-based virtual screening: discovery of a new PPARγ agonist.

Matthias Rupp, Timon Schroeter, Ramona Steri, Ewgenij Proschak, Katja Hansen, Heiko Zettl, Oliver Rau, Manfred Schubert-Zsilavecz, Klaus-Robert Müller, Gisbert Schneider

J. Cheminformatics, 2010

2009

Bias-Correction of Regression Models: A Case Study on hERG Inhibition.

Katja Hansen, Fabian Rathke, Timon Schroeter, Georg Rast, Thomas Fox, Jan M. Kriegl, Sebastian Mika

J. Chem. Inf. Model., 2009

Benchmark Data Set for in Silico Prediction of Ames Mutagenicity.

Katja Hansen, Sebastian Mika, Timon Schroeter, Andreas Sutter, Antonius ter Laak, Thomas Steger-Hartmann, Nikolaus Heinrich, Klaus-Robert Müller

J. Chem. Inf. Model., 2009

2008

A Probabilistic Approach to Classifying Metabolic Stability.

Anton Schwaighofer, Timon Schroeter, Sebastian Mika, Katja Hansen, Antonius ter Laak, Philip Lienau, Andreas Reichel, Nikolaus Heinrich, Klaus-Robert Müller

J. Chem. Inf. Model., 2008