An Experiment on Mining Chemical Reaction Databases

Sandra Berasaluce 1 Claude Laurenço Amedeo Napoli 1 Gilles Niel
1 ORPAILLEUR - Knowledge representation, reasonning
INRIA Lorraine, LORIA - Laboratoire Lorrain de Recherche en Informatique et ses Applications
Abstract : In this paper, we present an experiment on knowledge discovery in chemical reaction databases. Chemical reactions are the main elements on which relies synthesis in organic chemistry, and this is why chemical reactions databases are of first importance. From a problem-solving process perspective, synthesis in organic chemistry must be considered at several levels of abstraction: mainly a strategic level where general synthesis methods are involved, and a tactic level where actual chemical reactions are applied. The research work presented in this paper is aimed at discovering general synthesis methods from chemical reaction databases in order to design generic and reusable synthesis plans. The knowledge discovery process relies on frequent levelwise itemset search and association rule extraction, but also on chemical knowledge involved within every step of the knowledge discovery process. Moreover, the overall process is supervised by an expert of the domain.
Keywords : extraction de connaissances knowledge-based system knowledge discovery in chemistry data mining frequent level-wise itemset search association rule systèmes de connaissances en chimie recherche de motifs fréquents extraction de règles d'association
Type de document :
Communication dans un congrès
Le Thi Hoai An and Pham Dinh Tao. Modelling, Computation and Optimization in Information Systems and Management Sciences - MCO'04, 2004, Metz, France, Hermes Science Publishing, London, pp.535--542, 2004
Liste complète des métadonnées

Littérature citée [9 références]  Voir  Masquer  Télécharger
https://hal.inria.fr/inria-00107778
Contributeur : Publications Loria <>
Soumis le : jeudi 19 octobre 2006 - 09:08:57
Dernière modification le : jeudi 11 janvier 2018 - 06:19:53
Document(s) archivé(s) le : mercredi 29 mars 2017 - 13:11:38

Fichier

A04-R-084.pdf

Identifiants

  • HAL Id : inria-00107778, version 1

Collections

INRIA | LORIA | UNIV-LORRAINE

Citation

Sandra Berasaluce, Claude Laurenço, Amedeo Napoli, Gilles Niel. An Experiment on Mining Chemical Reaction Databases. Le Thi Hoai An and Pham Dinh Tao. Modelling, Computation and Optimization in Information Systems and Management Sciences - MCO'04, 2004, Metz, France, Hermes Science Publishing, London, pp.535--542, 2004. 〈inria-00107778〉

Exporter

BibTeX TEI DC DCterms EndNote

Partager

Métriques

Consultations de la notice

269

Téléchargements de fichiers

101

Contact


archive-ouverte@inria.fr