The levelwise version space algorithm and its application to molecular fragment finding

  • Authors:
  • Luc De Raedt;Stefan Kramer

  • Affiliations:
  • Albert-Ludwigs-University Freiburg, Institute for Computer Science, Freiburg im Breisgau, Germany;Albert-Ludwigs-University Freiburg, Institute for Computer Science, Freiburg im Breisgau, Germany

  • Venue:
  • IJCAI'01 Proceedings of the 17th international joint conference on Artificial intelligence - Volume 2
  • Year:
  • 2001

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Abstract

A tight integration of Mitchell's version space algorithm with Agrawal et al.'s Apriori algorithm is presented. The algorithm can be used to generate patterns that satisfy a variety of constraints on data. Constraints that can be imposed on patterns include the generality relation among patterns and imposing a minimum or a maximum frequency on data sets of interest. The theoretical framework is applied to an important application in chemo-informatics, i.e. that of finding fragments of interest within a given set of compounds. Fragments are linearly connected substructures of compounds. An implementation as well as preliminary experiments within the application are presented.