The National Institute of Advanced Industrial Science and Technology (AIST; President: Ryoji Chubachi) has established the Research Center for Computational Design of Advanced Functional Materials (CD-FMat; Director: Yoshihiro Asai) on November 1, 2015. This is the third research center in the Department of Materials and Chemistry (Director: Norimitsu Murayama), whose aim is to strengthen the value chain of components and materials.

In the past few years, research projects in materials informatics, including the "Materials Genome" project in the United States, have been established around the world. Using computational simulation and artificial intelligence-related technologies in an integrated manner, these projects aim to significantly reduce the research time required to develop materials, and have the potential to transform the nature of the patent process.

This research center will not only develop new computational methods to elucidate the often conflicting properties of functional materials and devices, but will also work to make these computational methods more large-scale and coarse-grained. In this way, the center will build approaches to the multi-scale computational design of materials that connect the microscale to the macroscale, and will promote the development of technologies to determine the relationships between the function and property parameters of materials, the chemical structure of materials, and their synthesis processes. As part of its core function of carrying out intensive research on issues raised by companies and other partners, the center will strive to develop materials design methodologies and disseminate them to industry, and will also build an open innovation hub to apply these design methodologies more widely in cooperation with universities and research institutes.

Images of the Research Center for Computational Design of Advanced Functional Materials Overview of the research and development (left), and overview of the center's organization and mission (right)

In recent years, materials development and synthesis processes have become increasingly sophisticated. As a result, novel functional materials have emerged, like functional materials composed of composites, as exemplified by the incorporation of nanoparticles into materials, and others have become more sophisticated, with multiple, often conflicting, properties achievable in a single material. As a result, materials development and synthesis processes have also become need to be more sophisticated.

In the case of functional materials, where it is challenging to build databases covering the vast possibilities generated by the complexities of chemical composition and structure, it is expected to be difficult to explore in the "backward" direction, i.e. using the database to predict the material from the function to be performed, therefore it is necessary to increase the capabilities of computational simulation techniques for exploration in the "forward" direction, i.e. predicting function from material, in order to make available alternative capabilities to replace experiments.

To speed up the creation of new materials to drive the industry, it is important to create simulation technologies to directly evaluate material functions, multi-scale technologies to handle composite materials, and eventually to combine both of them. Building this kind of basic technological infrastructure for the computational design of materials is expected to significantly expand the effective application of materials informatics.

The Research Center for Computational Design of Advanced Functional Materials will, in collaboration with the Artificial Intelligence Research Center established on May 1, 2015, promote the use of informatics in material development research strongly.