publications

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2013

Gütlein, Martin; Helma, Christoph; Karwath, Andreas; Kramer, Stefan

A Large-Scale Empirical Evaluation of Cross-Validation and External Test Set Validation in (Q)SAR Journal Article

Molecular Informatics, 32 (5-6), pp. 516-528, 2013.

Abstract | Links | BibTeX | Tags: cheminformatics, crossvalidation, external validation, QSAR

2010

Hardy, Barry J; Douglas, Nicki; Helma, Christoph; Rautenberg, Micha; Jeliazkova, Nina; Jeliazkov, Vedrin; Nikolova, Ivelina; Benigni, Romualdo; Tcheremenskaia, Olga; Kramer, Stefan; Girschick, Tobias; Buchwald, Fabian; Wicker, Jörg; Karwath, Andreas; Gütlein, Martin; Maunz, Andreas; Sarimveis, Haralambos; Melagraki, Georgia; Afantitis, Antreas; Sopasakis, Pantelis; Gallagher, David; Poroikov, Vladimir; Filimonov, Dmitry; Zakharov, Alexey V; Lagunin, Alexey; Gloriozova, Tatyana; Novikov, Sergey; Skvortsova, Natalia; Druzhilovsky, Dmitry; Chawla, Sunil; Ghosh, Indira; Ray, Surajit; Patel, Hitesh; Escher, Sylvia

Collaborative development of predictive toxicology applications Journal Article

J. Cheminformatics, 2 , pp. 7, 2010.

Abstract | Links | BibTeX | Tags: crossvalidation, data mining, QSAR, scientific knowledge

2009

Gütlein, Martin; Frank, Eibe; Hall, Mark A; Karwath, Andreas

Large-scale attribute selection using wrappers Conference

The IEEE Symposium on Computational Intelligence and Data Mining, CIDM 2009, IEEE, 2009, ISBN: 978-1-4244-2765-9.

Abstract | Links | BibTeX | Tags: crossvalidation, machine learning