Fig. 4: Unsupervised discovery of AB₂-type compounds as cathodes for Li-S batteries.

a Dendrogram generated by the AHC method in AlphaMat. The dashed line shows the position where all compounds are partitioned into seven groups, marked as G₁–G₇ from left to right and distinguished by different colors. b Statistic of known compounds in each group. Gray bars represent the number of compounds in each group after clustering, and red represents the number of known compounds in each group. c Ratio of known compounds (black line) and the ratio of desired compounds (blue line) of each group. d Violin plots of ΔE in seven groups. The outer shells of the violins bound all data, narrow horizontal lines bound 90% of the data, thick horizontal lines bound 50% of the data, and white dots represent means.