Abstract: The material design program makes a computer perform: (A) Procedure A of displaying a molecular structure of an organic compound (A) or a fragment as a starting point in a VR space; (B) Procedure B of, when modifying the molecular structure and creating a new organic compound (B) in the VR space, displaying a molecular structure of the organic compound (B) in the VR space; (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); (D) Procedure D of estimating the objective variable (YB) of an organic compound (B) by using a machine learning model; and (E) Procedure E of, when selecting a new modification of the organic compound (B), repeating Procedure B to Procedure D.