DAO pretrains Siamese diffusion-based models on stable/unstable crystal data to achieve 100% experimental match on Cr6Os2 and 2000x speedup over DFT on real superconductors.
Graph contrastive learning for materials.arXiv preprint arXiv:2211.13408, 2022
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Siamese Foundation Models for Crystal Structure Prediction
DAO pretrains Siamese diffusion-based models on stable/unstable crystal data to achieve 100% experimental match on Cr6Os2 and 2000x speedup over DFT on real superconductors.