We represent the cumulative count of these individual elite molecules, along with their objective function values of all six runs in Figure . Here, an individual elite molecule is 545 defined as a candidate molecule that cannot be generated in the other case because of the absence of the individual fragments. In total, there are 234 individual elite molecules (on average 39 in each run) generated in the augmented case with a objective function value higher than 2.2, providing ample options for experts to identify an optimal solvent for practical or industrial applications.