Fig. 2. Outcomes from targeted syntheses of DFT-predicted materials.

Results summary from the synthesis efforts targeting 58 new compounds, plotted against their decomposition energies (log scale). Arrows indicate values near zero. A total of 41 targets were successfully synthesized (blue bars), whereas the remaining 17 could not be obtained by the A-Lab (red bars). Targets optimized in the active-learning stage of the A-Lab are marked by diagonal lines; all other targets were only attempted using recipes proposed by ML algorithms trained on literature data. The scatter points above each bar represent the outcomes of attempted recipes for each target, ordered from top to bottom in the sequence in which they were performed. The inset pie charts show the fraction of successful targets (left) and recipes (right). Analyses performed after the fact suggest that the calculated decomposition energies for three targets, marked with stars, may be suspect owing to computational errors (see text).