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The design of materials with tailored properties is crucial for technological progress.
A simplex method for function minimization
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The materials project: a materials genome approach to accelerating materials innovation. apl mater 1: 011002, 2013
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Efficient stochastic generation of special quasirandom structures
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Categorical flow matching on statistical manifolds
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Space group constrained crystal generation
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Equivariant diffusion for crystal structure prediction
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Do graph neural networks work for high entropy alloys?
Hengrui Zhang, Ruishu Huang, Jie Chen, James M Rondinelli, and Wei Chen · 2024
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Deep learning generative model for crystal structure prediction
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Crystalflow: A flow-based generative model for crystalline materials
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A periodic bayesian flow for material generation
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Dis-gen: Disordered crystal structure generation
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Symmetry-aware bayesian flow networks for crystal generation
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A generative model for inorganic materials design
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