Preprint
Aug 2026
Machine-learning octet $AB$-type binary compounds across chemical space with domain knowledge of the interatomic bond
It is demonstrated that explicitly incorporating the domain knowledge of the interatomic bonds can significantly and systematically improve the prediction of $\beta$-ZnS/NaCl stability and an increasing amount of bond-informed recursion features improves the predictive accuracy.
Rohan D. Kumar, Mariano Forti, A. Naik et al.
· 0 citations