Matminer: An open source toolkit for materials data mining

Matminer: An open source toolkit for materials data mining

TitleMatminer: An open source toolkit for materials data mining
Publication TypeJournal Article
Year of Publication2018
AuthorsLogan Ward, Alexander Dunn, Alireza Faghaninia, Nils ER 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
JournalComputational Materials Science
Volume152
Pagination60 - 69
Date Published05/2018
ISSN09270256
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.

DOI10.1016/j.commatsci.2018.05.018
Short TitleComputational Materials Science
Refereed DesignationRefereed