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Meeting

2026 TMS Annual Meeting & Exhibition

Symposium

AI/ML/Data Informatics for Materials Discovery: Bridging Experiment, Theory, and Modeling

Presentation Title

How do we know when a new material is discovered? The "what is a material problem"

Author(s)

Simon J. Billinge

On-Site Speaker (Planned)

Simon J. Billinge

Abstract Scope

Materials discovery using AI and ML is the plat du jour at the moment. Algorithms are discovering millions of new materials. Or are they? The actual gains are questioned by chemists. I will argue in this talk that the issue is that we don't have a well enough described definition of what a material is, and when a a new material is different. I call this the "what is a material problem". If we don't have that definition, we simply cannot discuss the discovery of new materials. Here, I will explore this limitation and propose more rigorous paths forward. I will describe some advances in AI/ML that are helping us take a completely new look at solving structure. As well as helping us solve conventional unsolved problems, these new methods are helping us to think about structure in new ways.

Proceedings Inclusion?

Planned:

Keywords

Machine Learning, Phase Transformations, Computational Materials Science & Engineering

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