Finally, we run a simulated example of a typical solvent search scenario. The authors of the work note that the phenolic group of the solvents lead to a higher HMF partition coefficient with water. Thus, we run a target search of the simplest such solvent (phenol) against the dataset. In general, since the study was used for screening good solvents, we would expect that phenol to have a high degree of similarity with the dataset. In fact, phenol was studied by the authors. Using it as a query molecule is done for illustrative purposes to mimic the situation when a collection of molecules with favorable properties are known and a new molecule that resembles this molecule set is sought. In such a case, a high-throughput in-silico search over multiple candidates can be made using AIMSim. Only the SMILES string or some other structural identifier of the candidates is needed. As a control, we also run a target search using ammonia, a molecule which we expect to be very different from the solvents studied in the work.