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

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.

Claudio Pereti, Kevin Bernot, Thierry Guizouarn, František Laufek, Anna Vymazalová, Luca Bindi, Roberta Sessoli, Duccio Fanelli