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DESIGN OF MOLECULES FOR PARETO-OPTIMUM FUNCTIONALITIES

By Suvrat Bhargava, George S. Dulikravich and Igor N. Egorov

Abstract

The proposed work involves optimization algorithms based on response surfaces and computer aided molecular design. This approach is based on the arrangement of individual atoms rather than the arrangement of certain clusters of atoms known as groups. Multi-objective optimization was performed instead of singleobjective optimization using the response surface method based upon self organizationconcept. Besides optimizing the number of atoms of different chemical elements in a chemical compound, the number of different types of bonds are also optimized. This approach distinguishes among possible isomers with the same chemical formula

Year: 2014
OAI identifier: oai:CiteSeerX.psu:10.1.1.418.1057
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