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Author

A. Naik

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Open access Aug 2026

Artificial Intelligence for Advanced Functional Materials: Progress and Emerging Frontiers

This Perspective examines how recent advances in data‐driven modeling, high‐performance simulation, and autonomous experimentation are converging to accelerate the discovery of functional materials for next‐generation technologies—from energy storage and biomedicine to nanoelectronics and quantum devices.

Cristiano Malica, Kostya S. Novoselov, Seongmin Kim et al. · 0 citations
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

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