GNNs with Gumbel-Sinkhorn layers sample stoichiometry-compliant crystal structures unsupervisedly and outperform heuristics while matching commercial solvers.
Stefano Curtarolo, Gus L
2 Pith papers cite this work. Polarity classification is still indexing.
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2026 2verdicts
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A finite-displacement workflow is established to isolate numerical artifacts causing imaginary phonon modes in MOF-5 and to analyze remaining modes via mapping and Monte Carlo distortions for dynamical stability assessment.
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Crystal structure prediction using graph neural combinatorial optimization
GNNs with Gumbel-Sinkhorn layers sample stoichiometry-compliant crystal structures unsupervisedly and outperform heuristics while matching commercial solvers.
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A Practical Guide for Diagnosing Imaginary Phonon Modes in Metal--Organic Frameworks: The Case of MOF-5
A finite-displacement workflow is established to isolate numerical artifacts causing imaginary phonon modes in MOF-5 and to analyze remaining modes via mapping and Monte Carlo distortions for dynamical stability assessment.