From individual elements to macroscopic materials: in search of new superconductors via machine learning - Archive ouverte HAL
Article Dans Une Revue Npj Computational Materials Année : 2023

From individual elements to macroscopic materials: in search of new superconductors via machine learning

Résumé

An approach to supervised classification and regression of superconductive materials is proposed which builds on the DeepSet technology. This enables us to provide the chemical constituents of the examined compounds as an input to the algorithm, while avoiding artefacts that could originate from the chosen ordering in the list. The performance of the method are successfully challenged for both classification (tag a given material as superconducting) and regression (quantifying the associated critical temperature). We then searched through the International Mineralogical Association list with the trained neural network. Among the obtained superconducting candidates, three materials were selected to undergo a thorough experimental characterization. Superconductivity has been indeed confirmed for the synthetic analogue of michenerite, PdBiTe, and observed for the first time in monchetundraite, Pd2NiTe2, at critical temperatures in good agreement with the theory predictions. This latter is the first certified superconducting material to be identified by artificial intelligence methodologies.

Domaines

Chimie
Fichier principal
Vignette du fichier
hal-04115783.pdf (1.44 Mo) Télécharger le fichier
Origine Fichiers éditeurs autorisés sur une archive ouverte

Dates et versions

hal-04115783 , version 1 (09-06-2023)

Identifiants

Citer

Claudio Pereti, Kevin Bernot, Thierry Guizouarn, Frantisek Laufek, Anna Vymazalova, et al.. From individual elements to macroscopic materials: in search of new superconductors via machine learning. Npj Computational Materials, 2023, 9 (1), pp.71. ⟨10.1038/s41524-023-01023-6⟩. ⟨hal-04115783⟩
40 Consultations
44 Téléchargements

Altmetric

Partager

More