About this Abstract |
Meeting |
2022 TMS Annual Meeting & Exhibition
|
Symposium
|
AI/Data Informatics: Computational Model Development, Validation, and Uncertainty Quantification
|
Presentation Title |
Topological Class Detection with Attention-based Neural Network |
Author(s) |
Hasan Muhammad Sayeed, Taylor D. Sparks |
On-Site Speaker (Planned) |
Hasan Muhammad Sayeed |
Abstract Scope |
Identifying topological materials is an important frontier in condensed matter physics. Availability of databases with thousands of topological materials thanks to symmetry indicator-based theoretical approaches and ab initio calculations makes it possible to leverage state-of-the-art machine learning techniques to predict topology of a given material. Recent works have shown the capability of ML in predicting the topology using descriptors derived from the compound’s stoichiometric formula. We use structure-agnostic compositionally-restricted attention-based network (CrabNet) to overcome the obstacles encountered by previous works. We add global quantities like crystal symmetry as features as it is evident that other than coarse-grained chemical compositions, topology depends on global quantities. CrabNet architecture has been successfully used for regression tasks before. We modify the architecture for classification tasks and predict topological class by learning inter-element interactions within the compound. We use the interpretability of CrabNet to probe into the relevance of different properties for prediction of topology. |
Proceedings Inclusion? |
Planned: |
Keywords |
Machine Learning, Computational Materials Science & Engineering, Other |