kcal/mol for the cucurbit[n]urils, cyclodextrins, and octa-acids, respectively. However, the coefficient of determination R 2 for the whole training set decreased slightly from 0.7 to 0.6 (Figure ). The individual analysis reveals that cucurbit[n]urils gained an improvement in R 2 from 0.2 to 0.4, while cyclodextrin complexes decreased from 0.5 to 0.3 (Table ). For the octa-acids, the R 2 stayed the same at around 0.2. The MSE for each host class also improved significantly to about -1.0 kcal/mol for cucurbit[n]urils and octa-acids and -0.1 kcal/mol for cyclodextrins. The evolution of the ForceBalance optimization is summarized in Figure . The objective function, defined in Eq (8), starts at about 450 and drops to 140 after one iteration (Figure ). After nine iterations, the objective function fluctuates around 8-10, and the convergence criterion is reached at iteration 22.