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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

Assessing Synthetic Accessibility of Inorganic Materials via Reaction Pathway Analysis

Author(s)

Matthew McDermott

On-Site Speaker (Planned)

Matthew McDermott

Abstract Scope

A key challenge in the computational design of inorganic materials, especially those generated by AI, is determining whether predicted compounds can actually be synthesized in the lab. While prior efforts have estimated "synthesizability" using structural, thermodynamic, or heuristic metrics, these often fail to capture real-world synthetic constraints. We present an alternative approach that models reaction pathways leading to a target material. This framework offers a more practical assessment of "synthetic accessibility" by considering diverse precursors, thermodynamic driving forces, reaction selectivity, lab-accessible conditions, and route complexity. We find that many theoretically stable materials lack optimal synthesis routes using standard precursors and conditions. By expanding the reaction space to include broader element sets, intermediates, and processing parameters, our platform identifies novel pathways to compounds that are otherwise difficult to synthesize. This approach is delivered through a cloud-based tool designed for integration into modern discovery workflows.

Proceedings Inclusion?

Planned:

Keywords

Modeling and Simulation, Computational Materials Science & Engineering, Ceramics

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