Integrating multiple materials science projects in a single neural network

Abstract

In data-intensive science, machine learning plays a critical role in processing big data. However, the potential of machine learning has been limited in the field of materials science because of the difficulty in treating complex real-world information as a digital language. Here, we propose to use graph-shaped databases with a common format to describe almost any materials science experimental data digitally, including chemical structures, processes, properties, and natural languages. The graphs can express real world’s data with little information loss. In our approach, a single neural network treats the versatile materials science data collected from over ten projects, whereas traditional approaches require individual models to be prepared to process each individual database and property. The multitask learning of miscellaneous factors increases the prediction accuracy of parameters synergistically by acquiring broad knowledge in the field. The integration is beneficial for developing general prediction models and for solving inverse problems in materials science.