Enhancing Materials Discovery with Valence Constrained Design in Generative Modeling
Mouyang Cheng, Weiliang Luo, Hao Tang, Bowen Yu, Yongqiang Cheng, Weiwei Xie, Ju Li, Heather J. Kulik, and Mingda Li
基于扩散的深层生成模型已成为逆材料设计的强大工具。 然而,许多现有的方法忽略了基本的化学约束,如氧化状态平衡,这可能导致化学无效结构。 在这里,我们介绍了CrysVCD(带有Valence-Constrained Design的Crystal发生器),这是一个将化学规则直接集成到生成过程中的模块化框架。 CrysVCD首先采用基于变压器的元素语言模型来生成价平衡的成分,然后使用扩散模型来生成晶体结构。 与筛选后纯数据驱动方法相比,价差约束使数量顺序更高效的化学价位检查。 在稳定性指标上微调时,CrysVCD达到85
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 CrysVCD (Crystal generator with Valence-Constrained Design), a modular framework that integrates chemical rules directly into the generative process. CrysVCD first employs a transformer-based elemental language model to generate v...