Guided diffusion for the discovery of new superconductors

Abstract The inverse design of materials with specific desired properties, such as high-temperature superconductivity, represents a formidable challenge in materials science due to the vastness of chemical and structural space. We present a guided diffusion framework to accelerate the discovery of novel superconductors. A DiffCSP foundation model is pretrained on the Alexandria Database and fine-tuned on 7183 superconductors with first-principles-derived labels. Employing classifier-free guidance, we sample 200,000 structures, which lead to 34,027 unique candidates. A multistage screening process that combines machine learning and density functional theory (DFT) calculations to assess stability and electronic properties, identifies 773 candidates with DFT-calculated T c > 5 K. Notably, our generative model demonstrates effective property-driven design. Our computational findings were validated against experimental synthesis and characterization performed as part of this work, which highlighted challenges in sparsely charted chemistries and disorder. This end-to-end workflow accelerates superconductor discovery while underscoring the challenge of predicting and synthesizing experimentally realizable materials.