Author

A. Ganose

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Preprint Oct 2026

GEODE: Symmetry-Preserving Cartesian Diffusion for Crystal Generation

Most known inorganic crystals exhibit symmetric atomic arrangements, yet generative models often fail to reproduce them. Explicitly enforcing these symmetries has so far yielded fewer stable and novel structures than unconstrained generation. We introduce Generative Equivariant Orbit Diffusion Engine (GEODE), to our kn...

Yuchen Lou, A. Ganose · 0 citations

Jul 2026

Autoregressive latent diffusion for 3D molecule generation

KRONOS is introduced, a latent autoregressive diffusion framework that generates molecules in the latent space of a pre-trained autoencoder, jointly modeling molecular graph topology and geometry, while retaining the flexibility of autoregressive generation.

Federico Ottomano, Gaopeng Ren, Yingzhen Li et al. · arXiv.org · 0 citations