有機結晶へのマテリアルズインフォマティクス応用

抄録

Organic crystals have presented flexible features in contrast with inorganic crystals, and are expected for the future applications of optoelectronics and active matters. Pharmaceuticals are also the utilization of the organic crystal family. This article presents the basis of the data science in organic crystals, and a few examples of application of my research. An attempt is to screen the structural phase transition of organic crystals, and another topic is to compare structural representation of molecular and crystal structures regressed by graph neural network.