Crystal-GFN: sampling crystals with desirable properties and constraints

Abstract

International audienceAccelerating material discovery holds the potential to greatly help mitigate the climate crisis. Discovering new solid-state materials such as electrocatalysts, superionic conductors or photovoltaic materials can have a crucial impact, for instance, in improving the efficiency of renewable energy production and storage. In this paper, we introduce Crystal-GFN, a generative model of crystal structures that sequentially samples structural properties of crystalline materials, namely the space group, composition and lattice parameters. This domain-inspired approach enables the flexible incorporation of physical and structural constraints, as well as the use of any available predictive model of a desired physico-chemical property as an objective function. To design stable materials, one must target the candidates with the lowest formation energy, which is used as an objective to evaluate the capabilities of Crystal-GFN. The formation energy of a crystal structure is predicted here by a new proxy model trained on MatBench. The results demonstrate that Crystal-GFN is able to sample diverse crystals with low formation energy