Generating Symmetric Materials using Latent Flow Matching
Tackling the task of materials generation, we aim to enhance the previously proposed All-atom Diffusion Transformer (ADiT) by introducing SymADiT, a symmetry-aware variant. To do so, we use a representation of materials based on Wyckoff positions. We follow ADiT and perform generative modelling in latent space, adapted to our symmetry-aware representation. By forcing the output of the generative model to adhere to the symmetry restrictions imposed by the generated crystal's space group and each atom's Wyckoff-position, the generated materials exhibit more realistic symmetry properties. We benchmark our method against both symmetry-aware and symmetry-agnostic models for materials generatio...
| Authors | Anmar Karmush, Cedric Mathieu Brandenburg, Soheil Ershadrad et al. |
|---|---|
| Primary category | cs.LG |
| Published | 11 May 2026 |
| Last updated at source | 11 May 2026 |
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