Machine Learning for the Materials Scientist, Part 1: Data -- Citrine Informatics

Citrine is a company that builds data infrastructure and predictive data analysis software for the materials industry. Machine learning is a key tool in our toolbox. I have had a few professors and students in materials departments ask me (1) how machine learning could help in their research; and (2) how to quickly come up to speed in machine learning without going back to school for a degree in computer science. While a variety of machine learning courses and how-tos exist on the web already (see here, here, or here), none are specific to the field of materials science. I think the best way to master a new concept is by directly applying it, so this tutorial will show you how to build a machine learning-based model of a canonical solid-state materials property: band gap.