Space Group Conditional Flow Matching

Inorganic crystals are periodic, highly symmetric arrangements of atoms in three-dimensional space. Their structures are constrained by the symmetry operations of a crystallographic space group and restricted to lie in specific affine subspaces known as Wyckoff positions. The frequency an atom appears in the crystal and its rough positioning are determined by its Wyckoff positions. Most generative models that predict atomic coordinates overlook these symmetry constraints, leading to unrealistically high populations of proposed crystals exhibiting limited symmetry. We introduce Space Group Conditional Flow Matching (SGFM), a novel generative framework that samples significantly closer to the target population of highly symmetric, stable crystals. We achieve this by conditioning the entire generation process on a given space group and set of Wyckoff positions; specifically, we define a conditionally symmetric noise distribution and a group-conditioned, equivariant, parametric vector field that restricts the motion of atoms to their initial Wyckoff position. Our form of group-conditioned equivariance is achieved using an efficient reformulation of group averaging tailored for symmetric crystals. It reduces the computational overhead of symmetrization to a negligible level. SGFM achieves state-of-the-art performance in De Novo Generation on the MP-$20$ benchmark.