CrysVCD generates valence-balanced compositions with an elemental language model and then constructs their crystal structures with a diffusion model, reporting improved stability and functional property targeting.
journal title Inverse design in search of materials with target functionalities
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cond-mat.mtrl-sci 1years
2025 1verdicts
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Enhancing Materials Discovery with Valence Constrained Design in Generative Modeling
CrysVCD generates valence-balanced compositions with an elemental language model and then constructs their crystal structures with a diffusion model, reporting improved stability and functional property targeting.