Symmetry- and Property-Aware Crystal Generation with Reinforcement Learning for Inverse Materials Design

Abstract

The inverse design of crystalline materials ultimately seeks structures with desired physical properties. However, for many functional responses, a favorable numerical value is meaningful only when supported by the symmetry of the underlying crystal. Without the appropriate crystallographic constraints, an apparent response may be ill defined, accidental, or not symmetry protected. Here we introduce SPARC, a symmetry- and property-aware reinforcement learning framework that optimizes physical objectives while preserving the structural conditions required for their realization. We demonstrate SPARC on two complementary tasks. The first targets strong uniaxial dielectric anisotropy, a tensorial response that is well defined only within appropriate crystal classes. The second maximizes the spectroscopic limited maximum efficiency, a scalar device-level objective without a prescribed symmetry class, allowing the framework to identify favorable crystallographic motifs. These results show that symmetry is not merely an additional design constraint, but a physical foundation for generating candidates with meaningful, robust, and realizable functional properties.