publications

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2014

Gütlein, Martin; Karwath, Andreas; Kramer, Stefan

CheS-Mapper 2.0 for visual validation of (Q)SAR models Journal Article

J. Cheminformatics, 6 (1), pp. 41, 2014.

Abstract | Links | BibTeX | Tags: cheminformatics, data mining, graph mining, validation, visualization

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

2012

Seeland, Madeleine; Karwath, Andreas; Kramer, Stefan

A structural cluster kernel for learning on graphs Conference

The 18th ACM SIGKDD International Conference on Knowledge Discovery and Data Mining, KDD 2012, ACM ACM, New York, NY, USA, 2012, ISBN: 978-1-4503-1462-6.

Abstract | Links | BibTeX | Tags: cheminformatics, clustering, data mining, kernels, QSAR, suport vector machines

Gütlein, Martin; Karwath, Andreas; Kramer, Stefan

CheS-Mapper - Chemical Space Mapping and Visualization in 3D Journal Article

J. Cheminformatics, 4 , pp. 7, 2012.

Abstract | Links | BibTeX | Tags: cheminformatics, clustering, dimensionality reduction, QSAR, visualization

2009

Schulz, Hannes; Kersting, Kristian; Karwath, Andreas

ILP, the Blind, and the Elephant: Euclidean Embedding of Co-proven Queries Conference

Inductive Logic Programming, 19th International Conference, ILP 2009, Springer-Verlag Berlin Heidelberg Springer Verlag, Berlin Heidelberg, Germany, 2009, ISBN: 978-3-642-13839-3.

Abstract | Links | BibTeX | Tags: cheminformatics, dimensionality reduction, inductive logic programming, relational learning, scientific knowledge, visualization

2006

Karwath, Andreas; De Raedt, Luc

SMIREP: Predicting Chemical Activity from SMILES Journal Article

Journal of Chemical Information and Modeling, 46 (6), pp. 2432 - 2444, 2006.

Abstract | Links | BibTeX | Tags: cheminformatics, graph mining, machine learning, QSAR, relational learning, scientific knowledge

Karwath, Andreas; Kersting, Kristian

Relational Sequence Alignments Conference

Proc. The 4th International Workshop on Mining and Learning with Graphs, MLG 2006, % editor = Thomas Gärtner and Gemma C. Garriga and Thorsten Meinl, % month = September, 2006, (workshop).

BibTeX | Tags: bioinformatics, cheminformatics, relational learning, scientific knowledge

2004

Bringmann, Björn; Karwath, Andreas

Frequent SMILES Miscellaneous

Lernen, Wissensentdeckung und Adaptivität, Workshop GI Fachgruppe Maschinelles Lernen, part of LWA, 2004, (Berlin, Germany).

Abstract | BibTeX | Tags: cheminformatics, graph mining, machine learning

Karwath, Andreas; De Raedt, Luc

Predictive Graph Mining Conference

The International Workshop on Mining Graphs, Trees and Sequences, MGTS 2004, 2004, (workshop).

BibTeX | Tags: cheminformatics, graph mining, machine learning, QSAR

Karwath, Andreas; De Raedt, Luc

Predictive Graph Mining Conference

The 7th International Conference of Discovery Science, DS 2004, 3245 , Lecture Notes in Artificial Intelligence Springer-Verlag Berlin Heidelberg Springer Verlag, Berlin Heidelberg, Germany, 2004, ISBN: 978-3-540-23357-2.

Abstract | Links | BibTeX | Tags: cheminformatics, graph mining, machine learning, QSAR