In this paper, a novel Computer Aided Molecular Design (CAMD) framework is developed to solve multi-objective molecular design problems. CAMD can be formulated as a multi-objective optimisation problem when there are multiple target properties to be optimised simultaneously. A major obstacle faced by multi-objective CAMD problems is the difficulty in assigning weighting factors to the target properties, since the relative importance of these factors is not always defined. It is particularly difficult to compare target properties which belong to different categories, such as physicochemical, safety, health and environmental properties, on a common scale. This paper presents a systematic CAMD algorithm built on Fuzzy Analytic Hierarchy Process (FAHP) to deal with the ambiguity involved in evaluating the weights of target properties in multi-objective CAMD problem. Instead of using exact numerical values, FAHP approach expresses the pairwise comparison of target properties through triangular fuzzy numbers, which allow the degree of confidence of decision maker to be quantified. Hence, the proposed approach can address the uncertainties arising from ambiguity involved during value judgement elicitation in multi-objective CAMD problems. The solutions generated provide a better balance of performance for a set of identified target properties. The proposed methodology is illustrated through a case study on designing a better solvent for extracting residual oil from palm pressed fibre.
- Computer Aided Molecular Design (CAMD)
- Fuzzy Analytic Hierarchy Process (FAHP)
- Multi-objective molecular design
- Multi-objective optimisation
ASJC Scopus subject areas
- Chemical Engineering(all)
- Computer Science Applications