Guided Diffusion for the Discovery of New Superconductors

• URL: http://arxiv.org/abs/2509.25186v1
• Date: Mon, 29 Sep 2025 17:59:52 GMT
• Title: Guided Diffusion for the Discovery of New Superconductors
• Authors: Pawan Prakash, Jason B. Gibson, Zhongwei Li, Gabriele Di Gianluca, Juan Esquivel, Eric Fuemmeler, Benjamin Geisler, Jung Soo Kim, Adrian Roitberg, Ellad B. Tadmor, Mingjie Liu, Stefano Martiniani, Gregory R. Stewart, James J. Hamlin, Peter J. Hirschfeld, Richard G. Hennig,
• Abstract summary: inverse design of materials with specific desired properties, such as high-temperature superconductivity, represents a formidable challenge in materials science.<n>We present a guided diffusion framework to accelerate the discovery of novel superconductors.
• Score: 4.592996089024724
• License: http://creativecommons.org/licenses/by/4.0/
• 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 7,183 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 $T_\mathrm{c}>5$ 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. This end-to-end workflow accelerates superconductor discovery while underscoring the challenge of predicting and synthesizing experimentally realizable materials.

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