Reproducibility in Computational Materials Science: Lessons from 'A General-Purpose Machine Learning Framework for Predicting Properties of Inorganic Materials'

The integration of machine learning techniques in materials discovery has become prominent in materials science research and has been accompanied by an increasing trend towards open-source data and tools to propel the field. Despite the increasing usefulness and capabilities of these tools, developers neglecting to follow reproducible practices creates a significant barrier for researchers looking to use or build upon their work. In this study, we investigate the challenges encountered while attempting to reproduce a section of the results presented in “A general-purpose machine learning framework for predicting properties of inorganic materials.” Our analysis identifies four major categories of challenges: (1) reporting computational dependencies, (2) recording and sharing version logs, (3) sequential code organization, and (4) clarifying code references within the manuscript. The result is a proposed set of tangible action items for those aiming to make code accessible to, and useful for the community.