Clustering superconductors using unsupervised machine learning

Abstract

In this work we used unsupervised machine learning methods in order to find possible clustering structures in superconducting materials data sets. We used the SuperCon database, as well as our own data sets complied from literature, in order to explore how machine learning algorithms groups superconductors. Both conventional clustering methods like k-means, hierarchical or Gaussian mixtures, as well as clustering methods based on artificial neural networks like self-organizing maps, were used. For dimensionality reduction and visualization t-SNE was found to be the best choice. Our results indicate that machine learning techniques can achieve, and in some cases exceed, human level performance. Calculations suggest that the clustering of superconducting materials works best when machine learning techniques are used in concert with human knowledge of superconductors. We also show that in order to resolve fine subcluster structure in the data, clustering of superconducting materials should be done in stages.