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 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.