GNNs with Gumbel-Sinkhorn layers sample stoichiometry-compliant crystal structures unsupervisedly and outperform heuristics while matching commercial solvers.
Stefano Curtarolo, Gus L
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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.