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

Abstract

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.

Application of Machine Learning in Material Synthesis and Property Prediction

“…However, the authors noted that incorrect entries in the database can lead to outliers in the predictions. Pereti et al [119] proposed an ML approach to identify new superconducting materials. They utilized DeepSet technology, which allows them to input the chemical constituents of the compounds without predetermined ordering (Figure 13b).…”

“…(a) Workflow of the integrated model-based ML methods for accurate Tc prediction and new superconductor material mining, adapted with permission from[117]. (b) A schematic layout of the DeepSet architecture, adapted with permission from[119].…”

Is Ba3In2O6 a high-Tc superconductor?

“…Recently, a novel approach to predict superconductors has emerged. Machine learning utilizes huge materials databases to compare known superconducting materials and identify materials with similar structures not yet identified as superconductors [7][8][9]. One of the most exciting materials this approach has predicted is Ba 3 In 2 O 6 .…”