Author

Sadman Sadeed Omee

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Open access Sep 2026

Crystal Structure Prediction of Inorganic Materials: A Benchmark and Modern Evaluation

Crystal structure prediction (CSP) of inorganic materials is a fundamental challenge in computational materials science, yet the field has historically lacked well‐defined benchmarks and comprehensive evaluations. We address this gap by introducing CSP180, a standardized benchmark of 180 inorganic materials, and eval...

Lai Wei, Sadman Sadeed Omee, Rong-Zhi Dong et al. · Advanced Intelligent Discove... · 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