- author = "Robert Kirk DeLisle and Steven L. Dixon",
- title = "Induction of Decision Trees via Evolutionary Programming",
- journal = "Journal of Chemical Information and Modeling",
- year = "2004",
- volume = "44",
- number = "3",
- pages = "862--870",
- keywords = "genetic algorithms, genetic programming, EP, EPTree",
-
DOI = "
doi:10.1021/ci034188s",
- abstract = "Decision trees have been used extensively in cheminformatics for modelling various biochemical endpoints including receptor-ligand binding, ADME properties, environmental impact, and toxicity. The traditional approach to inducing decision trees based upon a given training set of data involves recursive partitioning which selects partitioning variables and their values in a greedy manner to optimise a given measure of purity. This methodology has numerous benefits including classifier interpretability and the capability of modeling nonlinear relationships. The greedy nature of induction, however, may fail to elucidate underlying relationships between the data and endpoints. Using evolutionary programming, decision trees are induced which are significantly more accurate than trees induced by recursive partitioning. Furthermore, when assessed on previously unseen data in a 10-fold cross-validated manner, evolutionary programming induced trees exhibit a significantly higher accuracy on previously unseen data. This methodology is compared to single-tree and multiple-tree recursive partitioning in two domains (aerobic biodegradability and hepatotoxicity) and shown to produce less complex classifiers with average increases in predictive accuracy of 5-10\% over the traditional method.",
-
notes = "http://pubs.acs.org/journals/jcisd8/index.html
American Chemical Society, ACS Publications Division
S0095-2338(03)04188-X
Department of Molecular Modeling, Pharmacopeia, P.O. Box 5350, Princeton, New Jersey 08543-5350, and Schrodinger, 120 West 45th Street, 32nd Floor, New York, New York 10036
http://ai-depot.com/Tutorial/DecisionTrees-EP.html",
