Author

Jian-Jun Hu

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#machine learning Preprint Sep 2026

Deep Generative Crystal Structure Prediction: A Benchmark Study and a Controlled Test of Prototype Dependence

Deep generative models are widely reported to enable de novo crystal structure prediction (CSP), but their capability has not been measured consistently against template-based methods. We evaluate 12 representative generative CSP models, spanning latent-variable, diffusion, flow-matching, autoregressive, and manifold r...

Lai Wei, Rong-Zhi Dong, Ying Feng et al. · 0 citations

#artificial intelligence Preprint Sep 2026

uFlowCSP: Crystal Structure Prediction using Mean flow generative models

Crystal structure prediction (CSP) is fundamental to computational materials discovery. Generative models including CDVAE, DiffCSP, FlowMM, and CrystalFlow learn stable-crystal distributions directly, but diffusion and flow-matching inference requires tens to thousands of sequential network evaluations per candidate. W...

Sourin Dey, Dipannoy Das Gupta, Wei Lai et al. · 0 citations