Vector Field Oriented Diffusion Model for Crystal Material Generation

This article proposes a new diffusion model for materials science. The diffusion process is performed on both atomic position and lattice shape and is based on a MPNN and vector fields.

Diffusion process on periodic materials

How to cite

@article{klipfel_diff_aaai_2024,
    author={Astrid Klipfel and Ya{\"{e}}l Fr{\'{e}}gier and Adlane Sayede and Zied Bouraoui},
    title={Vector Field Oriented Diffusion Model for Crystal Material Generation},
    year={2024},
    journal={Proceedings of the AAAI Conference on Artificial Intelligence}
}