The success of machine learning approach to identify key correlation in large database is critically controlled by the reliability and accuracy of the data. Here, we demonstrate that rigorous material properties of radioactive nuclear fuels can be obtained by integrated approach of first principles calculations and the machine learning approach. The reliable database is established by density functional theory and molecular dynamics simulations, which is the input of the machine learning to analyze any correlation among the database. The outcomes are applied to evaluate thermodynamic, kinetic and electrochemical properties, which plays a key role for safe management of spent nuclear fuels.

• Minjoon Hong(Yonsei University, 50, Yonsei-ro, Seodaemun-gu, Seoul)
• Hoje Chun(Yonsei University, 50, Yonsei-ro, Seodaemun-gu, Seoul)
• Byungchan Han(Yonsei University, 50, Yonsei-ro, Seodaemun-gu, Seoul) Corresponding author