About this Abstract |
Meeting |
2025 TMS Annual Meeting & Exhibition
|
Symposium
|
AI/Data Informatics: Computational Model Development, Verification, Validation, and Uncertainty Quantification
|
Presentation Title |
A Complete AI-Accelerated Workflow for Superconductor Discovery |
Author(s) |
Jason Gibson, Ajinkya Hire, Benjamin Geisler, Phil Dee, Peter Hirschfeld, Richard Hennig |
On-Site Speaker (Planned) |
Jason Gibson |
Abstract Scope |
In recent years, there has been a surge of interest in electron-phonon superconductors. However, a significant barrier in high-throughput screening of potential superconductors lies in the prohibitively expensive calculation of the Eliashberg spectral function (a2F), a key determinant of the superconducting critical temperature. Our past work on developing a bootstrapped ensemble of tempered equivariant graph neural networks (BETE-NET) has shown the ability of machine learning to bypass the costly a2F calculations. In this talk, I will detail the improved second-generation BETE-NET models, which were trained on an order of magnitude more data and obtained prediction MAEs of just 0.9K for critical temperature. I will then describe our AI-accelerated workflow that leverages elemental substitution, machine-learned interatomic potentials, and BETE-NET to identify novel superconductors. The preliminary search has already confirmed 30 candidates with critical temperatures greater than 5K, and among them, 8 with a critical temperature greater than 15K. |
Proceedings Inclusion? |
Planned: |
Keywords |
Machine Learning, Computational Materials Science & Engineering, |