The history of materials informatics (MI)
I will explain materials informatics, abbreviated as MI, in an easy-to-understand and enjoyable way.
From the 19th century to the early 20th century, the focus of materials research was on "experimentation." Researchers combined reagents, observed reactions, and recorded results—truly an era of "trial and error." In the latter half of the 20th century, with the advancement of computers, "computational materials science" expanded. In particular, first-principles calculations (DFT: Density Functional Theory) became a significant turning point, enabling the prediction of material properties without conducting experiments by analyzing the movement of electrons based on quantum mechanics. On the other hand, many phenomena were difficult to reproduce with calculations alone, leading to the emergence of combinatorial chemistry in the 1990s, which allowed for the simultaneous synthesis and evaluation of tens of thousands of compounds. Furthermore, cheminformatics developed, digitizing chemical structures and experimental data to predict molecular properties. These movements converged, giving rise to a new research methodology of "exploring new materials by utilizing vast amounts of data." This has become the foundation of modern materials informatics (MI). *For more details, please download the PDF document or feel free to contact us.*
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