CrystaLLM-π preprint is out

The CrystaLLM-π preprint is on arXiv! We inject continuous properties straight into the transformer’s attention, so the model keeps what it learned in pre-training while being steered towards a target. Example applications in the paper include recovering structures from X-ray diffraction patterns, and discover new photovoltaic candidates that we then checked with DFT.

Cyprien Bone
Cyprien Bone
PhD Researcher, Generative Modelling for Materials

Working on generative models for inorganic crystals at UCL.