OXtal recovers experimental organic crystal structures with conformer RMSD below 0.5 Å and over 80% packing similarity using a lattice-free diffusion model trained on 600K structures.
Reverse-time diffusion equation models
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Diffusion models solve noisy (non)linear inverse problems via approximated posterior sampling that blends diffusion steps with manifold gradients without strict consistency projection.
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OXtal: An All-Atom Diffusion Model for Organic Crystal Structure Prediction
OXtal recovers experimental organic crystal structures with conformer RMSD below 0.5 Å and over 80% packing similarity using a lattice-free diffusion model trained on 600K structures.
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Flow Matching Guide and Code
Flow Matching is a generative modeling framework with mathematical foundations, design choices, extensions, and open-source PyTorch code for applications like image and text generation.