(3) When given the conformational searching results at the FF level, a chosen priority list generation setting and outputs of partial re-optimizations at the DFT level, CONFPASS generates the χnew vs ropt plot and suggests whether further re-optimization is needed with a confidence value, %Conf. All the false predictions above ropt = 0.45 are attributed to instances where the model predicts 'stop' when it should not. Thus, 1-%Conf when ropt > 0.45 is also equivalent to the percentage of false stop predictions. We calculated %Conf values from the p LR of the global LR model predictions from the cross-validation test. In Figure , the mean %Conf values from the test are plotted against ropt for all 150 molecules. %Conf = 50% is the margin between stop and continue predictions. On average, 14% (ropt = 0.135) of the conformers need to be optimized to achieve %Conf = 50%. When ropt = 0.5 (50% optimized), the average %Conf is 91%. For the most flexible molecules in the dataset (ie molecules with >170 conformers), %Conf at ropt = 0.5 is over 95% (SI Section 7.E). On average, %Conf no longer deviates below 90% after re-optimizing 47% of the conformers. When %Conf > 90%, conformers contributing to approximately 86% of the Boltzmann distribution population should be covered (SI Section 7.E).