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Incorporating Molecular Signature Descriptors in Reverse Problem Formulations

Authors
Identifiers
DOI: 10.1016/s1570-7946(09)70233-0
Keywords
  • Molecular Design
  • Signature Description
  • Reverse Problem
Disciplines
  • Computer Science
  • Design

Abstract

Abstract The recently introduced concept of reverse problem formulation has been helpful for the solution of integrated process and product design problems from a properties perspective. A new algorithm has been developed that utilizes molecular property operators based on molecular signatures to obtain the molecular structures corresponding to the property targets estimated during the process design step. The algorithm allows property models based on different Topological indices (TI) and group contribution models to be represented on the same property platform.

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