Figure 6.

The number of molecules that were discarded at each stage (left) and passed to the next stage (right) for the case when the target RP range was set to $\left[2.5\mathrm{V},3.2\mathrm{V}\right]$

The results were obtained based on 5-fold cross-validation for different amounts of available computational budget ($x$ axis). As before, when the computational budget was tightly constrained, the most efficient first stage $S_1$ (top left, green dotted curve) filtered out a significant number of materials and passed only a relatively few candidate materials that are expected to satisfy the target criteria. In general, the number of molecules discarded in the first stage decreased gradually as the computational budget increased, allowing subsequent screening stages with higher accuracy to get more actively involved in screening.