Automated MOlecular DEsign using Optimization

Schematic diagram illustrating the AMODEO framework for Automated Molecular Design using Optimization. The diagram shows three main stages: Composition Design, Structure Determination, and Extended Design, each with corresponding processes and algorithms to identify, refine, and optimize molecular compositions and structures.

AMODEO implements a framework to automate, augment, and accelerate steps in computer-aided molecular design. The problem is tackled in three stages:

  1. Composition design
    Using approximate group contribution methods in the first stage, molecular compositions that fit design targets are identified.
  2. Structure determination
    Isomer structures of solution compositions are determined systematically and structure-based property corrections are utilized to refine the solution pool.
  3. Extended design
    The scope of CAMD is extended beyond group contribution methods by utilizing problem-specific property models.

Composition identification and structure determination are decoupled to achieve computational efficiency. At each design stage, optimization and graph theoretic algorithms and models generate a large and diverse pool of candidates using an assortment of property models.

Publications

  • A. Samudra and N. V. Sahinidis, Optimization based framework for computer-aided molecular design, AIChE Journal link
  • A. Samudra and N. V. Sahinidis, Design of heat transfer media components for retail food refrigeration, Ind. Eng. Chem. Res link
  • A. Samudra and N. V. Sahinidis, Design of secondary refrigerants: A combined optimization--enumeration approach, Proceedings of the 7th International Conference on the Foundations of Computer-Aided Process Design, CRC Press, 879-886, 2009.