Jul 2025
Enhancing Materials Discovery with Valence Constrained Design in Generative Modeling
CrysVCD is a modular framework that integrates chemical rules directly into the generative process, enabling orders-of-magnitude more efficient chemical valence checking compared with pure data-driven approaches with post-screening.
Mou-Yang Cheng, Wei-Liang Luo, Hao Tang et al.
· Nature Computational Science · 8 citations