题　目：Recommender system for discovery of new inorganic compounds

报告人：Isao Tanaka (Professor, Department of Materials Science and Engineering, Kyoto University, Japan；Senior Chief Researcher, Japan Fine Ceramics Center)

时　间：2023年11月10日（周五），10：00-11：30

地　点：李薰楼468会议室

报告摘要：We have adopted methods to establish recommender systems useful for efficient discovery of currently unknown chemically relevant compositions (CRCs) of inorganic ionic compounds from vast candidates [1,2]. Using information of compounds registered in inorganic crystal structure database (ICSD) and tensor-based recommender system, we systematically calculated recommendation scores for chemical compositions of up to 23 billion five-element ionic systems. The high success rate, despite not using any prior knowledge or first principles theoretical results, proves the powerfulness of current recommendation systems. Synthesis experiments were made at the chemical compositions with high recommendation scores. Novel oxides and nitrides were efficiently discovered accordingly [3,4]. Recommender system was also used to predict successful processing conditions for new compounds based on our parallel experiment-dataset [5,6].

[1] A. Seko et al, Phys. Rev. Mater. 2, 013805 (2018).

[2] A. Seko et al., J Chem Phys 148, 7, (2018).

[3] K. Suzuki et al., J Mater Chem A 8, 11582 (2020).

[4] Y. Koyama et al., J. Chem. Phys. 154, 224117 (2021).

[5] H. Hayashi et al, Chem. Mater. 31, 9984 (2019).

[6] H. Hayashi et al, J. Am. Ceram. Soc.,105 853 (2021).

 

个人简介：Professor Isao Tanaka is actively working in the field of first principles calculations and data-centric science with special interests on application of the state-of-the-art theoretical tools for issues in materials science and engineering for metals and ceramics. In parallel to the theoretical works, he shows leading edge activities also in experimental works to characterize the nano/micro-structures of materials and also synthesis of novel inorganic compounds. He received a number of awards including Philipp Franz von Siebold Preis from President of Federal Republic of Germany in 2008. He was recipient of Lee Hsun Lecture Award from IMR in 2012.