About this Abstract |
Meeting |
2024 TMS Annual Meeting & Exhibition
|
Symposium
|
AI/Data Informatics: Computational Model Development, Verification, Validation, and Uncertainty Quantification
|
Presentation Title |
J-1: Accelerating Materials Discovery Using Conditional Generative Adversarial Networks |
Author(s) |
Sam Dong, Richard G. Hennig |
On-Site Speaker (Planned) |
Sam Dong |
Abstract Scope |
Data-driven machine learning methods have the potential to expedite the rate of materials design by bypassing bottlenecks found in contemporary algorithms used for crystal structure prediction. In the case of generative models, novel crystal structures with specified functional properties can be discovered. A key limitation in crystal structure generation lies in the need for a robust descriptor, which is invariant to translations, rotations and permutations, while remaining invertible to atomic coordinates. Here, we propose a descriptor that meets both of these requirements by encoding invertible and invariant information necessary for crystal reconstruction into an invertible matrix representation. These descriptors will then be used to train a conditional Generative Adversarial Network (cGAN) where synthetic novel materials with targeted characteristics such as low formation will be generated through the sampling of the cGAN’s latent space. |
Proceedings Inclusion? |
Planned: |
Keywords |
Machine Learning, Computational Materials Science & Engineering, Other |