A Materials Map Integrating Experimental and Computational Data via Graph-Based Machine Learning for Enhanced Materials Discovery

Materials informatics (MI), emerging from the integration of materials science and data science, is expected to significantly accelerate material development and discovery. The data used in MI are derived from both computational and experimental studies; however, their integration remains challenging. In our previous study, we reported the integration of these datasets by applying a machine learning model that is trained on the experimental dataset to the compositional data stored in the computational database. In this study, we use the obtained datasets to construct materials maps, which visualize the relationships between material properties and structural features, aiming to support experimental researchers. The materials map is constructed using the MatDeepLearn (MDL) framework, which implements materials property prediction using graph-based representations of material structure and deep learning modeling. Through statistical analysis, we find that the MDL framework using the message passing neural network (MPNN) architecture efficiently extracts features reflecting the structural complexity of materials. Moreover, we find that this advantage does not necessarily translate into improved accuracy in the prediction of material properties. We attribute this unexpected outcome to the high learning performance inherent in MPNN, which can contribute to the structuring of data points within the materials map.