Matminer: An open source toolkit for materials data mining

Logan Ward, Alexander Dunn, Alireza Faghaninia, Nils E.R. Zimmermann, Saurabh Bajaj, Qi Wang, Joseph Montoya, Jiming Chen, Kyle Bystrom, Maxwell Dylla, Kyle Chard, Mark Asta, Kristin A. Persson, G. Jeffrey Snyder, Ian Foster, Anubhav Jain*

*Corresponding author for this work

Research output: Contribution to journalArticle

45 Scopus citations

Abstract

As materials data sets grow in size and scope, the role of data mining and statistical learning methods to analyze these materials data sets and build predictive models is becoming more important. This manuscript introduces matminer, an open-source, Python-based software platform to facilitate data-driven methods of analyzing and predicting materials properties. Matminer provides modules for retrieving large data sets from external databases such as the Materials Project, Citrination, Materials Data Facility, and Materials Platform for Data Science. It also provides implementations for an extensive library of feature extraction routines developed by the materials community, with 47 featurization classes that can generate thousands of individual descriptors and combine them into mathematical functions. Finally, matminer provides a visualization module for producing interactive, shareable plots. These functions are designed in a way that integrates closely with machine learning and data analysis packages already developed and in use by the Python data science community. We explain the structure and logic of matminer, provide a description of its various modules, and showcase several examples of how matminer can be used to collect data, reproduce data mining studies reported in the literature, and test new methodologies.

Original languageEnglish (US)
Pages (from-to)60-69
Number of pages10
JournalComputational Materials Science
Volume152
DOIs
StatePublished - Sep 2018

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Keywords

  • Data mining
  • Machine learning
  • Materials informatics
  • Open source software

ASJC Scopus subject areas

  • Computer Science(all)
  • Chemistry(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Physics and Astronomy(all)
  • Computational Mathematics

Cite this

Ward, L., Dunn, A., Faghaninia, A., Zimmermann, N. E. R., Bajaj, S., Wang, Q., Montoya, J., Chen, J., Bystrom, K., Dylla, M., Chard, K., Asta, M., Persson, K. A., Snyder, G. J., Foster, I., & Jain, A. (2018). Matminer: An open source toolkit for materials data mining. Computational Materials Science, 152, 60-69. https://doi.org/10.1016/j.commatsci.2018.05.018