A multi-task graph model scores crystals for dynamical stability and enriches stable generative candidates ~2.7× on PhononBench and up to ~5–6× under hard DFT screening.
Crystalflow: a flow-based generative model for crystalline materials
2 Pith papers cite this work. Polarity classification is still indexing.
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cond-mat.mtrl-sci 2years
2026 2roles
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CrystalREPA closes the representation gap between crystal generators and universal MLIPs via contrastive alignment, yielding more stable and valid generated crystals while revealing that MLIP teacher quality is better predicted by representation distinguishability than by leaderboard accuracy.
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PhononScore: a phonon-aware scoring function for dynamical stability
A multi-task graph model scores crystals for dynamical stability and enriches stable generative candidates ~2.7× on PhononBench and up to ~5–6× under hard DFT screening.
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CrystalREPA: Transferring Physical Priors from Universal MLIPs to Crystal Generative Models
CrystalREPA closes the representation gap between crystal generators and universal MLIPs via contrastive alignment, yielding more stable and valid generated crystals while revealing that MLIP teacher quality is better predicted by representation distinguishability than by leaderboard accuracy.