Author

Weiwei Xie

2 papers indexed here

We haven’t gathered this author’s papers yet. Follow them and we’ll fetch their work.

Not the right person? Other researchers publish under this name.

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

Open access Aug 2026

Enhancing materials discovery with valence-constrained design in generative modeling.

Diffusion-based deep generative models have emerged as powerful tools for inverse materials design. Yet many existing approaches overlook essential chemical constraints, such as oxidation-state balance, which can lead to chemically invalid structures. Here we introduce 'crystal generator with valence-constrained design...

Mouyang Cheng, Weiliang Luo, Hao Tang et al. · Nature Computational Science · 0 citations