The simplified workflow of the COSMO-CAMD framework is illustrated in Figure . In COSMO-CAMD, molecular structures are generated through the genetic algorithm LEA3D. The concept of LEA3D relies on a fragment-based molecular description. After defining the 145 design problem, the candidate molecules for the initial population (or in the 0th generation) are randomly constructed using the molecular fragments from a given fragment library in the original COSMO-CAMD framework. In the proposed method, candidate molecules for the 0th generation are provided by the warm start. The number of the constructed candidate molecules per generation is referred to as the population size. The evaluation of candidate molecules is based on their values of the objective function.