2 papers
cond-mat.mtrl-sci2025
Transformer-Enhanced Variational Autoencoder for Crystal Structure Prediction
Ziyi Chen, Yang Yuan, Siming Zheng +4
Crystal structure forms the foundation for understanding the physical and chemical properties of materials. Generative models have emerged as a new paradigm in crystal structure pr…
cond-mat.mtrl-sci2025
CrySPAI: A new Crystal Structure Prediction Software Based on Artificial Intelligence
Zongguo Wang, Ziyi Chen, Yang Yuan +1
Crystal structure predictions based on the combination of first-principles calculations and machine learning have achieved significant success in materials science. However, most o…