journal article·2026-08Open access

Large language models for superconductor discovery

Suman Itani, Yibo Zhang, Ranjit Itani, Jiadong Zang

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 an 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 Tc. 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 the GNoME database identifies unreported materials with predicted Tc > 10 K. Although unverified, these candidates illustrate how integrating an LLM-driven workflow can enable scalable hypothesis generation for superconductivity discovery.
Source: openaire · Quality: candidate unverified · Source record ↗

Research context

OpenAlex topics: Machine Learning in Materials Science · Inorganic Chemistry and Materials · Inorganic Fluorides and Related Compounds

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

References (72)

Show source-provided references
1. Electric power applications of superconductivity10.1109/JPROC.2004.833674 ↗
2. Building logical qubits in a superconducting quantum computing system10.1038/s41534-016-0004-0 ↗
3. Possible high t c superconductivity in the ba- la- cu- o system10.1007/BF01303701 ↗
4. Iron-based layered superconductor la [o1-x f x] feas (x=0.05- 0.12) with t c=26 k10.1021/ja800073m ↗
5. Conventional superconductivity at 203 kelvin at high pressures in the sulfur hydride system10.1038/nature14964 ↗
6. Superconductor discovery in the emerging paradigm of materials informatics10.1021/acs.chemmater.4c01757 ↗
7. Theory of superconductivity10.1103/PhysRev.108.1175 ↗
8. Microscopic theory of superconductivity10.1103/PhysRev.106.162 ↗
9. Ab initio methods for superconductivity10.1038/s42254-024-00738-9 ↗
10. Chapter v superconductivity in the periodic system
11. Exploration of new superconductors and functional materials, and fabrication of superconducting tapes and wires of iron pnictides10.1088/1468-6996/16/3/033503 ↗
12. M.D. Group, Mdr supercon datasheet ver.220808.
13. Machine learning modeling of superconducting critical temperature10.1038/s41524-018-0085-8 ↗
14. A data-driven statistical model for predicting the critical temperature of a superconductor10.1016/j.commatsci.2018.07.052 ↗
15. Deep learning model for finding new superconductors10.1103/PhysRevB.103.014509 ↗
16. From individual elements to macroscopic materials: in search of new superconductors via machine learning10.1038/s41524-023-01023-6 ↗
17. Critical temperature prediction of superconductors based on atomic vectors and deep learning10.3390/sym12020262 ↗
18. A deep learning approach to search for superconductors from electronic bands10.1088/3050-287X/adf6cb ↗
19. Prediction of the critical temperature of superconductors based on two-layer feature selection and the optuna-stacking ensemble learning model10.1021/acsomega.2c06324 ↗
20. Critical temperature prediction for a superconductor: A variational bayesian neural network approach10.1109/TASC.2020.2971456 ↗
21. Predicting superconducting transition temperature through advanced machine learning and innovative feature engineering10.1038/s41598-024-54440-y ↗
22. Deep learning-based superconductivity prediction and experimental tests10.1140/epjp/s13360-024-05947-w ↗
23. Unveiling future superconductors through machine learning
24. Machine learning and first-principles calculations for the prediction and analysis of superconductivity in mg–b–n systems10.1039/D5TC00708A ↗
25. Machine-learning predictions of critical temperatures from chemical compositions of superconductors10.1021/acs.jcim.4c01137 ↗
26. Machine learning of superconducting critical temperature from eliashberg theory10.1038/s41524-021-00666-7 ↗
27. Lesser · 2025
28. Bond sensitive graph neural networks for predicting high temperature superconductors
29. Predicting the critical superconducting temperature using the random forest, mlp neural network, m5 model tree and multivariate linear regression10.1016/j.aej.2023.11.034 ↗
30. Closed-loop superconducting materials discovery10.1038/s41524-023-01131-3 ↗
31. Pscg-net: A multiscale crystal graph neural network for accelerated materials discovery10.1021/acs.jcim.5c01460 ↗
32. A general-purpose machine learning framework for predicting properties of inorganic materials10.1038/npjcompumats.2016.28 ↗
33. 3Dsc-a dataset of superconductors including crystal structures10.1038/s41597-023-02721-y ↗
34. Liu · 2023
35. Commentary: The materials project: A materials genome approach to accelerating materials innovation10.1063/1.4812323 ↗
36. The inorganic crystal structure data base10.1021/ci00038a003 ↗
37. Recent developments in the inorganic crystal structure database: theoretical crystal structure data and related features10.1107/S160057671900997X ↗
38. Chemdataextractor: a toolkit for automated extraction of chemical information from the scientific literature10.1021/acs.jcim.6b00207 ↗
39. Magnetic and superconducting phase diagrams and transition temperatures predicted using text mining and machine learning10.1038/s41524-020-0287-8 ↗
40. Gptarticleextractor: An automated workflow for magnetic material database construction10.1016/j.jmmm.2024.172001 ↗
41. Fine-tuning large language models for chemical text mining10.1039/D4SC00924J ↗
42. The northeast materials database for magnetic materials10.1038/s41467-025-64458-z ↗
43. Large language model-driven database for thermoelectric materials10.1016/j.commatsci.2025.113855 ↗
44. Leveraging large language models for predictive chemistry10.1038/s42256-023-00788-1 ↗
45. Atomgpt: Atomistic generative pretrained transformer for forward and inverse materials design10.1021/acs.jpclett.4c01126 ↗
46. Diffractgpt: Atomic structure determination from x-ray diffraction patterns using a generative pretrained transformer10.1021/acs.jpclett.4c03137 ↗
47. Cao · 2025
48. Gruver · 2024
49. Crystal structure generation with autoregressive large language modeling10.1038/s41467-024-54639-7 ↗
50. Jiang · 2023
51. Grattafiori · 2024
52. Yang · 2025
53. Abdin · 2024
54. Lora: Low-rank adaptation of large language models
55. AI · 2025
56. Taori · 2023
57. von Werra · 2020
58. Attention is all you need
59. Python materials genomics (pymatgen): A robust, open-source python library for materials analysis10.1016/j.commatsci.2012.10.028 ↗
60. Neutron scattering study of the ferromagnetic superconductor uge 210.1103/PhysRevB.64.174509 ↗
61. Coexistence of superconductivity and ferromagnetism in urhge10.1038/35098048 ↗
62. Anyon delocalization transitions out of a disordered fractional quantum anomalous hall insulator10.1073/pnas.2520608122 ↗
63. Crystallography open database (cod): an open-access collection of crystal structures and platform for world-wide collaboration10.1093/nar/gkr900 ↗
64. Crystallography open database – an open-access collection of crystal structures10.1107/S0021889809016690 ↗
65. Scaling deep learning for materials discovery10.1038/s41586-023-06735-9 ↗
66. Metallic hydrogen: a high-temperature superconductor?10.1103/PhysRevLett.21.1748 ↗
67. Transition temperature of strong-coupled superconductors10.1103/PhysRev.167.331 ↗
68. Transition temperature of strong-coupled superconductors reanalyzed10.1103/PhysRevB.12.905 ↗
69. The occurrence of singularities in the elastic frequency distribution of a crystal10.1103/PhysRev.89.1189 ↗
70. Van hove singularities and high-t c superconductivity: a review10.1142/S0217979291000791 ↗
71. Van hove singularities and spectral smearing in high-temperature superconducting h 3 s10.1103/PhysRevB.93.104526 ↗
72. Rational design of superconducting metal hydrides via chemical pressure tuning10.1002/anie.202207589 ↗