Siamese Foundation Models for Crystal Structure Prediction

arXiv:2503.10471v2 Announce Type: replace-cross Abstract: 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. The generator is pretrained via a two