Knowledge representation and simulation of nucleophilic substitution reaction using qualitative reasoning approach

Yee Chong Tang, S. M. Zain, N. Abdul Rahman

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

Abstract

This paper describes an Artificial Intelligence (AI) technique called Qualitative Reasoning (QR) for knowledge representation and simulation of organic reaction mechanisms. Even though there are many applications of AI technique in organic chemistry, none has involved QR approach in problem solving. The primary goal of QR research is to understand human-like commonsense reasoning. A software architecture has been designed which consists of two main components, the reasoning and the explanation modules. In qualitative modeling, chemical intuition and chemical commonsense that are required to understand the behavior of reaction mechanisms are represented using the modeling constructs of a QR ontology called Qualitative Process Theory (QPT). Several model fragments have been developed that served as embedded intelligence to the system. A simulation scenario based on these models is presented together with explanation generation for a particular aspect of the system behavior.

Original languageEnglish
Title of host publication2006 IEEE Region 10 Conference, TENCON 2006
DOIs
Publication statusPublished - 08 Aug 2007
Event2006 IEEE Region 10 Conference, TENCON 2006 - Hong Kong, China
Duration: 14 Nov 200617 Nov 2006

Publication series

NameIEEE Region 10 Annual International Conference, Proceedings/TENCON

Other

Other2006 IEEE Region 10 Conference, TENCON 2006
CountryChina
CityHong Kong
Period14/11/0617/11/06

Fingerprint

Knowledge representation
Artificial intelligence
Substitution reactions
Software architecture
Ontology
Organic Chemistry

All Science Journal Classification (ASJC) codes

  • Computer Science Applications
  • Electrical and Electronic Engineering

Cite this

Tang, Y. C., Zain, S. M., & Abdul Rahman, N. (2007). Knowledge representation and simulation of nucleophilic substitution reaction using qualitative reasoning approach. In 2006 IEEE Region 10 Conference, TENCON 2006 [4142145] (IEEE Region 10 Annual International Conference, Proceedings/TENCON). https://doi.org/10.1109/TENCON.2006.343880
Tang, Yee Chong ; Zain, S. M. ; Abdul Rahman, N. / Knowledge representation and simulation of nucleophilic substitution reaction using qualitative reasoning approach. 2006 IEEE Region 10 Conference, TENCON 2006. 2007. (IEEE Region 10 Annual International Conference, Proceedings/TENCON).
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Tang, YC, Zain, SM & Abdul Rahman, N 2007, Knowledge representation and simulation of nucleophilic substitution reaction using qualitative reasoning approach. in 2006 IEEE Region 10 Conference, TENCON 2006., 4142145, IEEE Region 10 Annual International Conference, Proceedings/TENCON, 2006 IEEE Region 10 Conference, TENCON 2006, Hong Kong, China, 14/11/06. https://doi.org/10.1109/TENCON.2006.343880

Knowledge representation and simulation of nucleophilic substitution reaction using qualitative reasoning approach. / Tang, Yee Chong; Zain, S. M.; Abdul Rahman, N.

2006 IEEE Region 10 Conference, TENCON 2006. 2007. 4142145 (IEEE Region 10 Annual International Conference, Proceedings/TENCON).

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

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Tang YC, Zain SM, Abdul Rahman N. Knowledge representation and simulation of nucleophilic substitution reaction using qualitative reasoning approach. In 2006 IEEE Region 10 Conference, TENCON 2006. 2007. 4142145. (IEEE Region 10 Annual International Conference, Proceedings/TENCON). https://doi.org/10.1109/TENCON.2006.343880