Physical property prediction method and physical property prediction device

摘要

PROBLEM TO BE SOLVED: To provide an apparatus and a method having high interpretability and reliability and capable of high-speed and highly accurate prediction of physical properties. SOLUTION: This is a physical property prediction device 1 for predicting a physical property value of a compound, and a calculation unit 2 uses an electron density calculated from a wave function corresponding to the molecular structure of the compound as input data and is calculated from the molecular structure. Neural network calculation unit N10 learned with a dataset whose output data is potential, neural network calculation unit N20 learned by a dataset whose output data is the physical property value of a compound with a wave function as input data, and a prediction target. A wave function whose output obtained by inputting the electron density calculated using the wave function corresponding to the molecular structure of the compound into the neural network calculation unit N10 matches the potential calculated from the molecular structure of the predicted compound. It includes a control unit 10 that identifies and inputs the specified wave function to the neural network calculation unit N20. [Selection diagram] Fig. 3