OxiGen: Oxidation-State-Aware Crystal Generation

Excerpt

arXiv:2610.08296v1 Announce Type: new Abstract: Generative models have the potential to accelerate inorganic materials discovery by enabling inverse design, but generating experimentally realisable crystals remains challenging. Oxidation states are widely used to assess the compositional validity of crystals and guide inorganic materials discovery. While existing generative models for crystals can generate materials with charge-neutral oxidation-state assignments, they poorly reproduce the distr