most citedBenchmarking GNNs for OOD Materials Property Prediction with Uncertainty Quantification

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cond-mat.mtrl-sci2025

Equivariant Diffusion for Crystal Structure Prediction

Peijia Lin, Pin Chen, Rui Jiao +6

In addressing the challenge of Crystal Structure Prediction (CSP), symmetry-aware deep learning models, particularly diffusion models, have been extensively studied, which treat CS…