Table 1 Discovered optimal compositions obtained from Bayesian optimization using different mapping features (Snorm, Xnorm, and Znorm)

From: Element mapping-based Bayesian optimization framework enabling direct materials design: a case study on NASICON-type cathode materials

Mapping feature

Snorm

Xnorm

Znorm

Optimal composition (M12.00-yM2y)

Pd1.75Re0.25

Co1.00Ir1.00

Pd1.75Re0.25

Pd1.75Re0.25

Pd1.50Re0.50

Co0.75Ir1.25

Pd1.50Re0.50

Pd1.50Re0.50

Pd1.50Ta0.50

Co0. 50V1.50

Ir1.00Pb1.00

Au1.25Mo0.75

Pd1.25V0.75

Os0.75Pb1.25

Ir0.75Pb1.25

Au1.25Ta0.75

Pd1.75W0.25

Os0.50Pb1.50

Mo0.75Tl1.25

Mo0.75Tl1.25

Pb0.50Pd1.50

Mn0.75V1.25

Au1.25Nb0.75

Os0.75Pb1.25

Pb0.75Pd1.25

 

Au1.25Mo0.75

Os0.50Pb1.50

Pb1.50Pd0.50

 

Pb0.75Pt1.25

 

Hf0.50Pd1.50

 

Mn0.50Pb1.50

 

Mo0. 50Pd1.50

   

Total

16

9

6