About this Abstract |
Meeting |
2024 TMS Annual Meeting & Exhibition
|
Symposium
|
AI/Data Informatics: Computational Model Development, Verification, Validation, and Uncertainty Quantification
|
Presentation Title |
Enhancing Materials Discovery in Vast Composition Spaces: Integrating ML Techniques with FUSE |
Author(s) |
Hasan Muhammad Sayeed, Chris Collins, Matthew Rosseinsky, Taylor D. Sparks |
On-Site Speaker (Planned) |
Hasan Muhammad Sayeed |
Abstract Scope |
In order to explore vast composition spaces and predict crystal structures more efficiently, we have enhanced the capabilities of the Flexible Unit Structure Engine (FUSE) through the integration of machine learning (ML) techniques for volume/atom prediction and crystal structure prediction. FUSE is a powerful tool widely used in computationally led materials discovery across a wide composition range. Our approach involves two key components. Firstly, classical ML models to accurately predict volume/atom ratios, enabling efficient estimation of unit cell sizes for various compositions. Secondly, we incorporate a well-established ML-driven crystal structure prediction technique, which utilizes advanced methods like graph networks to correlate crystal structures and formation enthalpies. To expedite the search for lowest formation enthalpy crystal structures, this technique leverages an optimization algorithm, greatly accelerates the discovery of experimentally realizable compounds. This integration presents a promising pathway for efficient materials exploration, expanding the boundaries of knowledge in complex composition spaces. |
Proceedings Inclusion? |
Planned: |
Keywords |
Machine Learning, Computational Materials Science & Engineering, Modeling and Simulation |