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Katja Hansen
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2010 – 2019
- 2012
- [b1]Katja Hansen:
Novel machine learning methods for computational chemistry. Berlin Institute of Technology, 2012 - [j8]Grigorios Skolidis, Katja Hansen, Guido Sanguinetti
, Matthias Rupp
:
Multi-task learning for pKa prediction. J. Comput. Aided Mol. Des. 26(7): 883-895 (2012) - [c1]Grégoire Montavon, Katja Hansen, Siamac Fazli, Matthias Rupp, Franziska Biegler, Andreas Ziehe, Alexandre Tkatchenko, O. Anatole von Lilienfeld, Klaus-Robert Müller:
Learning Invariant Representations of Molecules for Atomization Energy Prediction. NIPS 2012: 449-457 - 2011
- [j7]Fabian Rathke, Katja Hansen, Ulf Brefeld, Klaus-Robert Müller
:
StructRank: A New Approach for Ligand-Based Virtual Screening. J. Chem. Inf. Model. 51(1): 83-92 (2011) - [i2]John C. Snyder, Matthias Rupp, Katja Hansen, Klaus-Robert Müller, Kieron Burke:
Finding Density Functionals with Machine Learning. CoRR abs/1112.5441 (2011) - 2010
- [j6]Matthias Rupp, Timon Schroeter, Ramona Steri, Ewgenij Proschak, Katja Hansen, Heiko Zettl, Oliver Rau, Manfred Schubert-Zsilavecz, Klaus-Robert Müller
, Gisbert Schneider:
Kernel learning for ligand-based virtual screening: discovery of a new PPARγ agonist. J. Cheminformatics 2(S-1): 27 (2010) - [j5]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
:
Applicability Domains for Classification Problems: Benchmarking of Distance to Models for Ames Mutagenicity Set. J. Chem. Inf. Model. 50(12): 2094-2111 (2010) - [j4]David Baehrens, Timon Schroeter, Stefan Harmeling, Motoaki Kawanabe, Katja Hansen, Klaus-Robert Müller:
How to Explain Individual Classification Decisions. J. Mach. Learn. Res. 11: 1803-1831 (2010)
2000 – 2009
- 2009
- [j3]Katja Hansen, Fabian Rathke, Timon Schroeter, Georg Rast, Thomas Fox
, Jan M. Kriegl, Sebastian Mika:
Bias-Correction of Regression Models: A Case Study on hERG Inhibition. J. Chem. Inf. Model. 49(6): 1486-1496 (2009) - [j2]Katja Hansen, Sebastian Mika, Timon Schroeter, Andreas Sutter, Antonius ter Laak
, Thomas Steger-Hartmann, Nikolaus Heinrich, Klaus-Robert Müller
:
Benchmark Data Set for in Silico Prediction of Ames Mutagenicity. J. Chem. Inf. Model. 49(9): 2077-2081 (2009) - [i1]David Baehrens, Timon Schroeter, Stefan Harmeling, Motoaki Kawanabe, Katja Hansen, Klaus-Robert Müller:
How to Explain Individual Classification Decisions. CoRR abs/0912.1128 (2009) - 2008
- [j1]Anton Schwaighofer, Timon Schroeter, Sebastian Mika, Katja Hansen, Antonius ter Laak
, Philip Lienau, Andreas Reichel
, Nikolaus Heinrich, Klaus-Robert Müller
:
A Probabilistic Approach to Classifying Metabolic Stability. J. Chem. Inf. Model. 48(4): 785-796 (2008)
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