In the context of the maximization problem, candidate molecules with higher values have a correspondingly higher selection probability for constructing the candidate molecules of the next generation. Here, different genetic operators, e.g., crossover and mutation (see Figure ), can be used to control the propagation process inside LEA3D. Subsequently, the candidate molecules of the new generation are again forwarded to the COSMO-RS model 160 for computing the necessary properties. This process is repeated until the a predefined maximum number of generations is reached. The final results are a ranked list of candidate molecules based on their values of the objective function.