All binding free energy prediction sets were compared with experimental data via the following statistical measurements: RMSE (root mean-squared error), R 2 (coefficient of determination), (Kendall Tau correlation coefficient), m (linear regression slope), ME (mean error), and MAE (mean absolute error). Any uncertainty in the error metrics was determined via bootstrapping with replacement, as described previously . Methods for each host-guest system dataset (TrimerTrip, GDCC, and CD derivatives)