The number of generations is set to 20 in this study. Two cases are performed with six computational runs each. For additional details about the case study setup, please refer to the Supporting Information. In the benchmark case, the convergence of six runs shows significant fluctuations. The molecule 2-ethoxypropane is identified as the optimal solvent for phenol extraction, appearing in the results in three out of six runs. In contrast, in the augmented case, the same candidate molecule, 1-methoxy-3-methyl-2-butene, is consistently identified as the optimal solvent within ten generations for across all 6 runs. Moreover, 1-methoxy-3-methyl-2-butene did not occur in the benchmark case. Thanks to the screening-guided warm start, the maximum objective function value f D max of the 0th generation of the augmented case is even higher than that of the optimal designed candidate molecule in the benchmark case (cf. dashed line in Figure ). In addition to its fast convergence and high robustness, the warm-started 485 COSMO-CAMD framework outperforms the original framework by generating a superior optimal candidate molecule. Please note that our results are based exclusively on computational calculations and do not include experimental validation of the designed molecular structures.