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Shen-Yong Chen

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Book Open access Aug 2026

TGD-CSP: Reliable Crystal Structure Prediction with Template-Guided Diffusion and Energy-Based Optimization

Crystal Structure Prediction (CSP), the task of determining stable atomic arrangements from chemical composition alone, remains a central challenge in computational materials science with direct implications for accelerating materials discovery. While recent diffusion-based generative models achieve impressive results...

Lu Yang, Tiantian Xu, Xiufeng Liu et al. · 0 citations
Book Open access Aug 2026

TGD-CSP: Reliable Crystal Structure Prediction with Template-Guided Diffusion and Energy-Based Optimization

Crystal Structure Prediction (CSP), the task of determining stable atomic arrangements from chemical composition alone, remains a central challenge in computational materials science with direct implications for accelerating materials discovery. While recent diffusion-based generative models achieve impressive results...

Lu Yang, Tiantian Xu, X. Liu et al. · 0 citations

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