"crystal structure prediction" Papers

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Rao-Blackwell Gradient Estimators for Equivariant Denoising Diffusion

Vinh Tong, Trung-Dung Hoang, Anji Liu et al.

NEURIPS 2025arXiv:2502.09890
2
citations

Equivariant Diffusion for Crystal Structure Prediction

Peijia Lin, Pin Chen, Rui Jiao et al.

ICML 2024arXiv:2512.07289
24
citations

FlowMM: Generating Materials with Riemannian Flow Matching

Benjamin Kurt Miller, Ricky T. Q. Chen, Anuroop Sriram et al.

ICML 2024arXiv:2406.04713
87
citations