Machine learning in materials genome initiative: A review

Yingli Liu^a^,^b, Chen Niu^a, Zhuo Wang^c^,^f^,^a^,^*(

), Yong Gan^d, Yan Zhu^a, Shuhong Sun^e, Tao Shen^a^,^b^,^**(

)

Fig. 6.. (Color online) E_HL - α log-log plot of the molecule dataset, shown by green symbols, with the predicted fingerprints shown by red diamonds within the regime of desired properties, i.e.,0.6≤α≤0.7??³/atom and E_HL≥7.0?eV. In the inset, the predicted and calculated properties of the molecules reconstructed from three predicted fingerprints, i.e., C, D, and E, are shown by solid and open symbols: triangles for C, circles for D, and squares for E. The dashed line sketches the limit α ～ 1/E_HL addressed in the text [137].