Material design program

A material design program for making a computer perform the following procedures:

• (A) Procedure A of requesting an operator to input a molecular structure of an organic compound (A) or a fragment as a starting point, displaying a stereoscopic image of the inputted molecular structure in a VR space, and simultaneously storing the inputted molecular structure in a memory;
• (B) Procedure B of, when the operator modifies the molecular structure of the organic compound (A) or the fragment and creates a new organic compound (B) in the VR space, displaying a stereoscopic image of a molecular structure of the organic compound (B) in the VR space and simultaneously storing the molecular structure of the organic compound (B) in the memory;
• (C) Procedure C of creating an explanatory variable (XB) that may correlate with an objective variable (YB), which is a physical property value of the organic compound (B), based on the molecular structure of the organic compound (B) and storing the explanatory variable (XB) in the memory;
• (D) Procedure D of estimating the objective variable (YB) from the explanatory variable (XB) by using a machine learning model in which the relationship between an objective variable (YC) of an organic compound (C) the molecular structure and physical property value of which are known and an explanatory variable (XC) that may correlate with the objective variable (YC) has been learned beforehand, displaying the estimated objective variable (YB) in the VR space, and simultaneously storing the objective variable (YB) in the memory;
• and
• (E) Procedure E of repeating Procedure B to Procedure D when the operator selects a new modification of the organic compound (B) after Procedure D.