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#crystal-structure-prediction

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arXiv cs.AI / cs.LG / cs.CL17d ago

TCSP3.0 fixes composition errors and lifts crystal prediction match rates

On T180, Top-1 rises from 28.3% to 72.2%, beating CrystalFlow and MaskGXT even before relaxation.

crystal-structure-prediction materials-science

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arXiv cs.AI / cs.LG / cs.CLOct 1, 2026

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

EP-Flow predicts disordered crystal structures from formulas without site-level disorder labels.

crystal-structure-prediction flow-matching

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