About this Abstract |
Meeting |
TMS Specialty Congress 2024
|
Symposium
|
2nd World Congress on Artificial Intelligence in Materials & Manufacturing (AIM 2024)
|
Presentation Title |
Electronic Structure Prediction of Multi-million Atom Systems Through Uncertainty Quantification Enabled Transfer Learning |
Author(s) |
Shashank Pathrudkar, Ponkrshnan Thiagarajan, Shivang Agarwal, Amartya Banerjee, Susanta Ghosh |
On-Site Speaker (Planned) |
Shashank Pathrudkar |
Abstract Scope |
The ground state electron density obtainable using Kohn-Sham Density Functional Theory (KS-DFT) simulations - contains a wealth of material information, making its prediction via machine learning (ML) models attractive. However, the computational expense of KS-DFT scales cubically with system size which tends to stymie training data generation, making it difficult to develop accurate ML models that are applicable across many scales and system configurations. Here, we address this fundamental challenge by employing transfer learning to leverage the multi-scale nature of the data. Our ML models employ descriptors involving scalar products, comprehensively sample system configurations through thermalization, and quantify uncertainty in electron density predictions using Bayesian neural networks. We show that our models incur significantly lower data generation costs while allowing confident - and when verifiable, accurate - predictions for a wide variety of bulk systems well beyond training, including systems with defects, different alloy compositions, and at unprecedented, multi-million-atom scales. |
Proceedings Inclusion? |
Definite: Other |