Figure 4.

(Left) Average RMSE_η across random cross validation partitions, as a function of η. Dashed lines denote models trained on data consisting only of mean drop energies of unique molecules (“Means data”), and solid lines denote models trained on data including all repeat observations (“All data”). (Right) Average predicted drop energy (logE₅₀), across 10 random cross-validations, from VSURF method trained all data, compared to observed mean drop energy for all unique molecules. Molecules with five or more repeated observations are highlighted in color.