Materials Informatics is a new research field born from the integration of data science and materials science. Traditionally, materials development has been driven by the properties of materials derived from computations and experiments, establishing a close relationship between data science and materials science. As a result, defining the exact starting point of Materials Informatics is difficult.

The term "Materials Informatics" started appearing in academic papers around 2004. In the following paper written by Professor K. Rajan in 2005, the fundamental concepts that align with the current philosophy of Materials Informatics were already described.

https://www.sciencedirect.com/science/article/pii/S1369702105711238?via%3Dihub