Author

Ju Li

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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

Open access Aug 2026

Closed-Loop Solid-State Synthesis Planning for Materials Discovery With Large Language Models.

Developing reliable synthesis routes for complex materials remains a major bottleneck in accelerating materials discovery. This study establishes a large language model-based framework for predicting and optimizing synthesis conditions directly from the literature data. Key synthesis information, including target compo...

Dong Won Jeon, Dong Hwi Kim, Taeyang Jeon et al. · Advances in Materials · 0 citations