About this Abstract |
Meeting |
2025 TMS Annual Meeting & Exhibition
|
Symposium
|
AI/Data Informatics: Computational Model Development, Verification, Validation, and Uncertainty Quantification
|
Presentation Title |
A Generative Deep Learning Initialization Strategy to Accelerate Genetic Algorithms for Crystal Structure Prediction |
Author(s) |
Sam Dong, Ajinkya Hire, Jason Gibson, Richard Hennig |
On-Site Speaker (Planned) |
Sam Dong |
Abstract Scope |
Genetic algorithms (GAs) for crystal structure prediction (CSP) have been heavily used in materials discovery efforts. However, the reliance on expensive energy calculations using first-principles methods, coupled with the overall complexity of finding global energy minima, can lead to high computational cost and premature convergence. Current GAs for CSP employ random initialization strategies, which can lead to initial populations with unphysical structures and drawn-out relaxation times. Similarly, poor initial populations far from global energy minima can hinder GAs from finding thermodynamically stable structures.
We introduce a Wasserstein generative adversarial network structure generator (WGAN-SG), trained on thermodynamically stable structures, to generate our initial population. Results show the WGAN-SG was able to generate novel initial structures that lie closer to local and global energy minima, effectively reducing the computational expense of individual relaxation calculations by 33% and accelerating the discovery of stable ground phases during a phase diagram search by 400%. |
Proceedings Inclusion? |
Planned: |
Keywords |
Machine Learning, Other, Other |