Automated MOlecular DEsign using Optimization
AMODEO implements a framework to automate, augment, and accelerate steps in computer-aided molecular design. The problem is tackled in three stages:
- Composition design
Using approximate group contribution methods in the first stage, molecular compositions that fit design targets are identified.
- Structure determination
Isomer structures of solution compositions are determined systematically and structure-based property corrections are utilized to refine the solution pool.
- 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.
- 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.