A systematic methodology for multi-objective molecular design via analytic hierarchy process

This paper presents a novel methodology for solving multi-objective Computer Aided Molecular Design (CAMD) problems. One of the major challenges in multi-objective CAMD problems is the subjectivity involved in assigning the weighting factors to each property that is optimised. It is difficult to def...

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Main Authors: Ooi, Jecksin, Promentilla, Michael Angelo B., Tan, Raymond Girard R., Ng, Denny K.S., Chemmangattuvalappil, Nishanth G.
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Published: Animo Repository 2017
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Online Access:https://animorepository.dlsu.edu.ph/faculty_research/1657
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spelling oai:animorepository.dlsu.edu.ph:faculty_research-26562022-06-21T05:39:41Z A systematic methodology for multi-objective molecular design via analytic hierarchy process Ooi, Jecksin Promentilla, Michael Angelo B. Tan, Raymond Girard R. Ng, Denny K.S. Chemmangattuvalappil, Nishanth G. This paper presents a novel methodology for solving multi-objective Computer Aided Molecular Design (CAMD) problems. One of the major challenges in multi-objective CAMD problems is the subjectivity involved in assigning the weighting factors to each property that is optimised. It is difficult to define the relative importance of each property in CAMD problems as target properties that belong to different categories cannot be compared on a common scale. It is crucial to solve this issue as distinct solutions will be generated due to different weighting factors of each property. In this work, a systematic framework that combines CAMD and Analytic Hierarchy Process (AHP) is developed to deal with the ambiguities involved in assessing the relative importance weightings of target properties in multi-objective molecular design problem. Through AHP, molecular design problems can be approached as a hierarchical decision structure and different categories of target properties are combined in the same analysis. Besides, AHP has the ability to generate numerical priorities from the subjective knowledge in evaluating the relative importance of properties using pairwise comparison. A case study on solvent design for oil extraction from palm pressed fibre is solved to illustrate the proposed methodology. © 2017 Institution of Chemical Engineers 2017-01-01T08:00:00Z text text/html https://animorepository.dlsu.edu.ph/faculty_research/1657 https://animorepository.dlsu.edu.ph/context/faculty_research/article/2656/type/native/viewcontent Faculty Research Work Animo Repository Multiple criteria decision making Molecular structure Chemical Engineering
institution De La Salle University
building De La Salle University Library
continent Asia
country Philippines
Philippines
content_provider De La Salle University Library
collection DLSU Institutional Repository
topic Multiple criteria decision making
Molecular structure
Chemical Engineering
spellingShingle Multiple criteria decision making
Molecular structure
Chemical Engineering
Ooi, Jecksin
Promentilla, Michael Angelo B.
Tan, Raymond Girard R.
Ng, Denny K.S.
Chemmangattuvalappil, Nishanth G.
A systematic methodology for multi-objective molecular design via analytic hierarchy process
description This paper presents a novel methodology for solving multi-objective Computer Aided Molecular Design (CAMD) problems. One of the major challenges in multi-objective CAMD problems is the subjectivity involved in assigning the weighting factors to each property that is optimised. It is difficult to define the relative importance of each property in CAMD problems as target properties that belong to different categories cannot be compared on a common scale. It is crucial to solve this issue as distinct solutions will be generated due to different weighting factors of each property. In this work, a systematic framework that combines CAMD and Analytic Hierarchy Process (AHP) is developed to deal with the ambiguities involved in assessing the relative importance weightings of target properties in multi-objective molecular design problem. Through AHP, molecular design problems can be approached as a hierarchical decision structure and different categories of target properties are combined in the same analysis. Besides, AHP has the ability to generate numerical priorities from the subjective knowledge in evaluating the relative importance of properties using pairwise comparison. A case study on solvent design for oil extraction from palm pressed fibre is solved to illustrate the proposed methodology. © 2017 Institution of Chemical Engineers
format text
author Ooi, Jecksin
Promentilla, Michael Angelo B.
Tan, Raymond Girard R.
Ng, Denny K.S.
Chemmangattuvalappil, Nishanth G.
author_facet Ooi, Jecksin
Promentilla, Michael Angelo B.
Tan, Raymond Girard R.
Ng, Denny K.S.
Chemmangattuvalappil, Nishanth G.
author_sort Ooi, Jecksin
title A systematic methodology for multi-objective molecular design via analytic hierarchy process
title_short A systematic methodology for multi-objective molecular design via analytic hierarchy process
title_full A systematic methodology for multi-objective molecular design via analytic hierarchy process
title_fullStr A systematic methodology for multi-objective molecular design via analytic hierarchy process
title_full_unstemmed A systematic methodology for multi-objective molecular design via analytic hierarchy process
title_sort systematic methodology for multi-objective molecular design via analytic hierarchy process
publisher Animo Repository
publishDate 2017
url https://animorepository.dlsu.edu.ph/faculty_research/1657
https://animorepository.dlsu.edu.ph/context/faculty_research/article/2656/type/native/viewcontent
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