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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)
Coauthor Index
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