A graphical representation is shown in Figure , and a more detailed summary of LoGo CV is presented in the SI. After the generation of test RMSE for all data sections, the mean and standard deviation can be calculated and used as indicators for model performance. Figure illustrates the comparison of different surrogate models and different data representations. Linear regression failed to conduct extrapolative predictions using features containing bit vectors as input and thus was dropped. Expanding the scope of the out-ofsample prediction, we chose to introduce two additional commonly used surrogate models: