| 초록 |
In this presentation we present a methodology of designing molecules and materials using big data analysis and explain this through two examples. The methodology consists of two major stages, the first step is a modelling step to predict the physical properties or product qualities (2) and the second step is to invert the prediction model through numerical optimization to obtain the structure of the objective molecule or the composition of the material. When describing each step, the key elements such as preparation of data, selection of variables, experimental design of potential space, etc. are emphasized using the following example: (1) targeted drug development (2) Functional polymer design. |
