MATERIAL PROPERTY PREDICTION DEVICE AND MATERIAL PROPERTY PREDICTION METHOD

摘要

The present invention efficiently generates effective compound feature quantities reflecting expert knowledge, and thereby accurately predicts physical properties of an unknown compound.　A device for predicting a material property using a case-by-case material database storing a plurality of case databases. The case databases include a plurality of records that record structural information about material structures in association with material properties about properties of materials. This device is characterized in including: a chemical space designation unit that receives a designation of at least one case database; an autoencoder learning unit that generates an autoencoder for converting structural information corresponding to the case database received by the chemical space designation unit to multi-variables; and a material property prediction unit that predicts material properties using the multi-variables converted by the autoencoder generated by the autoencoder learning unit.