Furthermore, the candidate molecule hex-3-ene-1,5-diyne emerges as the optimal solvent in this case study. As illustrated in Figure , the molecular structure of this optimal solvent comprises one ethylene and two acetylene chemical substructures. These two chemical substructure are consistently found across all fourteen fragment libraries used in this case study, as provided in the Supporting Information. This consistency explains why, in this case study, no candidate molecules superior to those identified in the cold start were found.