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 networks as a universal machine learning framework for molecules and crystals.Chemistry of Materials, 31 (9):3564–3572, 2019
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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.