Large language models for superconductor discovery

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Authors: Suman Itani, Yibo Zhang, Ranjit Itani, Jiadong Zang
Cited by: 0

Abstract

Large language models (LLMs) offer new opportunities for automated data extraction and property prediction across materials science, yet their use in superconductivity research remains limited. Here we construct a large experimental database of 78,203 records, covering 19,058 unique compositions, extracted from scientific literature using LLM driven workflow. Each entry includes chemical composition, critical temperature, measurement pressure, structural descriptors, and critical fields. We fine-tune several open-source LLMs for three tasks: (i) classifying superconductors vs. non-superconductors, (ii) predicting the superconducting transition temperature directly from composition or structure-informed inputs, and (iii) inverse design of candidate compositions conditioned on target T c . The fine-tuned LLMs achieve performance comparable to traditional feature-based models — and in some cases exceed them — while substantially outperforming their base versions and capturing meaningful chemical and structural trends. The inverse-design model generates chemically plausible compositions, including 28% novel candidates not seen in training. Finally, applying the trained predictors to GNoME database identifies unreported materials with predicted T c > 10 K . Although unverified, these candidates illustrate how integrating LLM-driven workflow can enable scalable hypothesis generation for superconductivity discovery.

Fields of Study & Subjects

Machine Learning in Materials Science Inorganic Chemistry and Materials Inorganic Fluorides and Related Compounds

Publication details

Journal / source
Journal of Magnetism and Magnetic Materials
Volume
652
Pages
174189–174189
Publication date
5 May 2026
Language
EN