Fig. 4. Characteristics of the 8D NP space and its BO-guided exploration for discovery of SINPs.

This 2D projection of our composition-embedded BO design space (see Material and Methods) is generated using the t-distributed stochastic neighbor embedding (t-SNE) method. Gray circles represent the entire compositional search space of our 8D compositional grid (see Material and Methods). Experimental data (both initial and acquired in the loop) are color-coded with the measured interface counts. Acquisition suggestions by the algorithm (large open circles) and synthesized suggestions (large blue circles) are overlaid on the same projection to provide visual insights on how the search space is traversed with the aid of the BO algorithm. Round E corresponds to the “exploratory” search toward modified targets carried out upon completion of the closed-loop iteration for quaternary SINPs.