AI RESEARCH
Siamese Foundation Models for Crystal Structure Prediction
arXiv CS.AI
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ArXi:2503.10471v2 Announce Type: replace-cross Predicting crystal structures from chemical compositions is a fundamental challenge in materials discovery, complicated by complex 3D geometries that distinguish it from fields like protein folding. Here, we present Diffusion-based Crystal Omni (DAO), a pretrain-finetune framework for crystal structure prediction integrating two Siamese foundation models: a structure generator and an energy predictor.