LAUSR

This paper motivates and guides the use of derivative-free optimization methods to solve chemical product design problems. The proposed methodology incorporates derivative-free optimization into computer-aided molecular design frameworks. Doing so facilitates the exploitation of property prediction simulators to generate accurate property models and search the complete design space to increase solution diversity. We assess derivative-free optimization algorithms and demonstrate the viability of the proposed framework using a polymer configuration design example. Our computational results suggest that a collection of derivative-free algorithms can successfully search the chemical design space and identify good solutions with high computational efficiency.