“One of the continuing scandals in the physical sciences is that it remains in general impossible to predict the structure of even the simplest crystalline solids” (John Maddox)
OXtal is a new all-atom generative diffusion model addressing this holy grail problem
🔮Introducing OXtal – a new all-atom diffusion model for crystal structure prediction!
We tackle a grand challenge in computational chemistry: predicting the structure of crystalline solids directly from their chemical composition.
Paper: arxiv.org/abs/2512.06987
Blog Post: oxtal.github.io
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