| About this Abstract |
| Meeting |
TMS Specialty Congress 2025
|
| Symposium
|
8th World Congress on Integrated Computational Materials Engineering (ICME 2025)
|
| Presentation Title |
Advancing Materials Discovery: A Novel Generative Model for Inverse Design of Vanadium Oxide Crystal Structures |
| Author(s) |
Danial Ebrahimzadeh, Sarah Sharif, Yaser 'Mike' Banad |
| On-Site Speaker (Planned) |
Yaser 'Mike' Banad |
| Abstract Scope |
The discovery of high-performance materials is vital for addressing technical challenges in modern industries. Inverse design methodologies have revolutionized the search for tailored materials. We present a novel generative model combining an enhanced Generative Adversarial Network (GAN) and improved Variational Autoencoder (VAE) for invertible crystal structure encoding. Unlike traditional methods, our model excels in generating and optimizing crystal structures, validated in V-O compositions. Comparative analysis shows superior efficiency, achieving lower loss and better convergence than previously used GAN model. Our model discovered 151 stable and 107 metastable structures of 1394 DFT-evaluated structures within the stability and metastability range, derived from the Materials Project (MP) dataset. Additionally, our findings suggest updates to the stability range in the convex hull of MP. This work marks a significant advancement in inverse design, paving the way for transformative developments in materials science |
| Proceedings Inclusion? |
Undecided |