In the third case study, we consider the design of solvents for enhanced kinetics of a Menschutkin reaction (see Fig. ), following the computer-aided molecular design (CAMD) formulation of Gui et al. . Choosing an appropriate solvent is crucial for liquid-phase reactions, as it can reduce the Gibbs free energy barrier (see Fig. ) and therefore promote fast reaction kinetics. The aim of optimization is to determine the optimal molecular structure of the solvent that maximizes the reaction rate constant k [L mol -1 s -1 ], for which we define the objective function as f (X) =ln k. We note that (1) is formulated as a minimization problem, thereby maximizing ln k is equivalent to minimizingln k. Here, ln k is used, which is a common practice when developing data-driven models and comparing with experimental data , because k can significantly differ across different solvents, sometimes by orders of magnitude.