An ontology-based reasoning framework for reaction mechanisms simulation

Yee Chong Tang, Sharifuddin Mohd Zain, Noorsaadah Abdul Rahman, Rukaini Abdullah

Research output: Chapter in Book/Report/Conference proceedingConference contribution

1 Citation (Scopus)

Abstract

Many chemistry students have difficulty in understanding an organic chemistry subject called reaction mechanisms. Mastering the subject would require the application of chemical intuition and chemical commonsense adequately. This work discusses a novel framework using Qualitative Reasoning (QR) to provide means for learning reaction mechanisms through simulation. The framework consists of a number of functional components. These include substrate recognizer, qualitative model constructor, prediction engine, molecule update routine, explanation generator, and a knowledge base containing essential chemical facts and chemical theories. Chemical processes are represented as qualitative models using Qualitative Process Theory (QPT) ontology. The construction of these models is automated based on a set of QR algorithms. We have tested the framework on the SN1 and the SN2 reaction mechanisms. Representative cases of reaction simulation and causal explanation are also included to demonstrate how these models can serve as a cognitive tool fostering the acquisition of conceptual understanding via qualitative simulation.

Original languageEnglish
Title of host publicationKnowledge Science, Engineering and Management - Second International Conference, KSEM 2007, Proceedings
Pages18-29
Number of pages12
Publication statusPublished - 01 Dec 2007
Event2nd International Conference on Knowledge Science, Engineering and Management, KSEM 2007 - Melbourne, Australia
Duration: 28 Nov 200730 Nov 2007

Publication series

NameLecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)
Volume4798 LNAI
ISSN (Print)0302-9743
ISSN (Electronic)1611-3349

Other

Other2nd International Conference on Knowledge Science, Engineering and Management, KSEM 2007
CountryAustralia
CityMelbourne
Period28/11/0730/11/07

    Fingerprint

All Science Journal Classification (ASJC) codes

  • Theoretical Computer Science
  • Computer Science(all)

Cite this

Tang, Y. C., Zain, S. M., Rahman, N. A., & Abdullah, R. (2007). An ontology-based reasoning framework for reaction mechanisms simulation. In Knowledge Science, Engineering and Management - Second International Conference, KSEM 2007, Proceedings (pp. 18-29). (Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics); Vol. 4798 LNAI).