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EXPERIMENTS IN PREDICTING BIODEGRADABILITY 

Authors: Hendrik Blockeel a;  Sascarono Dzcaroneroski b;  Boris Kompare c;  Stefan Kramer d;  Bernhard Pfahringer e; Wim Van Laer a
Affiliations:   a Katholieke Universiteit Leuven, Department of Computer Science, Leuven, Belgium
b Jozef Stefan Institute, Department of Intelligent Systems, Ljubljana, Slovenia
c University of Ljubljana, Ljubljana, Slovenia
d Technische Universitaumlt Muumlnchen, Department of Computer Science, Muumlnchen, Germany
e University of Waikato, Department of Computer Science, Hamilton, New Zealand
DOI: 10.1080/08839510490279131
Publication Frequency: 10 issues per year
Published in: journal Applied Artificial Intelligence, Volume 18, Issue 2 February 2004 , pages 157 - 181
Number of References: 26
Formats available: HTML (English) : PDF (English)
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Abstract

This paper is concerned with the use of AI techniques in ecology. More specifically, we present a novel application of inductive logic programming (ILP) in the area of quantitative structure-activity relationships (QSARs). The activity we want to predict is the biodegradability of chemical compounds in water. In particular, the target variable is the half-life for aerobic aqueous biodegradation. Structural descriptions of chemicals in terms of atoms and bonds are derived from the chemicals' SMILES encodings. The definition of substructures is used as background knowledge. Predicting biodegradability is essentially a regression problem, but we also consider a discretized version of the target variable. We thus employ a number of relational classification and regression methods on the relational representation and compare these to propositional methods applied to different propositionalizations of the problem. We also experiment with a prediction technique that consists of merging upper and lower bound predictions into one prediction. Some conclusions are drawn concerning the applicability of machine learning systems and the merging technique in this domain and the evaluation of hypotheses.
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