Energetic research and development on the use of computational science and simulations for molecular and material design has been conducted in various fields such as pharmaceuticals and inorganic materials for purposes such as creation of new drug discovery infrastructure and functional materials. However, organic and polymeric materials have multi-scale hierarchical structures that cannot be expressed simply by molecular structure. Such hierarchical structures greatly influence material functions, so a computational simulation approach was not yet established and a new approach was desired.

AIST developed a multi-scale simulation system as a core technology to support the development of innovative functional materials, in collaboration with the Research Association of High-Throughput Design and Development for Advanced Functional Materials (ADMAT), and released the simulation system to the public. This multi-scale simulation system was created by developing, expanding, and linking computational simulators based on theories and methods for functional materials. The system consists of nine simulators that mainly target organic and polymeric functional materials. Use of this multi-scale simulation system together with AI technology and data science is expected to greatly shorten material development periods by domestic industry.