SIGD: Symmetry and interface guided diffusion architectures for inverse design engineering of 2D semiconductor materials

Inverse design of materials (IDM) has increasingly becoming an integral part of of the manufacturing process. Despite significant advance in algorithmics for this task, it has still not yet achieved widespread acceptance, mainly due to a gap between the capabilities of current state-of-the-art algorithmics and the requirements of industry. For IDM to be truly useful for industrial use cases, it needs to be much more flexible and amenable to modifications stemming from specific material specifications and constraints. In this work, a symmetry and interface-guided diffusion model (SIGD), a robust and intuitive diffusion generative framework, was introduced for target design of 2D semiconductor structures. Our framework addresses the lack of robust and highly-controllable generative models in this important subfield of materials engineering, and provides a basis for a much more enlarged role of generative models in 2D semiconductor structures.