Author

Wen-Bing Huang

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Preprint Sep 2026

Generative crystallographic phasing through invariant relationships

Crystal structure determination requires the phases of scattered waves -- yet diffraction measures only their intensities. Direct methods exploit phase invariants but become less reliable as diffraction information diminishes. Learned phase prediction has lowered the resolution barrier, yet remains primarily confined t...

Qi Li, Rui Jiao, Li-Ming Wu et al. · 0 citations

#machine learning Preprint Oct 2026

EP-Flow: Disordered Crystal Structure Prediction without Site-Level Annotations

Generative models have made rapid progress in ordered crystal structure prediction, yet many functional materials are intrinsically disordered, with substitutional mixing, vacancies, or interstitial species controlling their properties. Existing crystal generators either assume deterministic site occupations or require...

Qiu-Liang Liu, Li-Ming Wu, Qi Li et al. · 0 citations