$C_4$-Equivariant Flow Matching on Anisotropic Power-Diagram Graphs for Microstructure Generation

Abstract

Acquiring realistic microstructure data through Electron Backscatter Diffraction (EBSD) is costly and time consuming, often relying on specialised equipment. As microstructures strongly influence material properties, generating realistic samples is essential for modelling the behaviour of polycrystalline materials. We introduce a generative model for synthesising realistic polycrystalline microstructures using flow matching and graph neural networks. By representing microstructures as anisotropic power diagrams, our model learns a compact geometric parametrisation and can render generated samples at arbitrary pixel resolution. A $C_4$-equivariant architecture incorporates rotational symmetry directly into the model, ensuring that rotations of the input noise produce corresponding rotations of the generated microstructure. We also demonstrate how training-free guidance can be used to generate complex microstructures, based on user defined objective function. In particular, we generate microstructures resembling a copper weld, cast metal slab, 3D-printed stainless steel and heterogeneous lamella titanium.