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Machine Learning for Materials Chemistry: New Frontiers and Emerging Paradigms

Shyue Ping Ong; Chad Risko; Osvaldo N. Oliveira

The convergence of data science, artificial intelligence, and materials chemistry has ushered in the transformative era of materials informatics. Machine learning (ML) techniques are now an integral part of the materials scientist's toolkit - accelerating discovery, optimizing synthesis and processing, elucidating structure-property relationships, and even controlling devices in real time. Nevertheless, this transformation is still evolving; new conceptual frameworks, algorithmic advances, interpretability challenges, and integration with experiments are critically needed and remain active points of research.

National University of Singapore
College of Design and Engineering
Department of Materials Science and Engineering
9 Engineering Drive 1, Blk EA, #03-09
Singapore 117575
Singapore 

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