
UNATE: UNsupervised ATomic Embedding for crystal structures property prediction
Materials discovery is bottlenecked by labeled data scarcity and expensive simulations. UNATE addresses this by combining denoising autoencoders with contrastive learning to extract atomic representations from unlabeled crystal structures, then applying these embeddings to downstream property prediction tasks. The approach yields 2.7% gains over fully supervised baselines and scales more efficiently in low-data regimes, suggesting self-supervised pretraining can reduce reliance on costly domain-specific labeling in computational materials science.54


















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