Recommender System for Discovery of New Inorganic Compounds
The Physical Sciences in NFDI continues its colloquium series with a lecture by Prof. Isao Tanaka, research group leader at the Department of Materials Science and Engineering, Kyoto University.
Prof. Tanaka will give a talk about methods to establish recommender systems useful for efficient discovery of currently unknown chemically relevant compositions (CRCs) of inorganic ionic compounds from vast candidates. 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. Recommender system was also used to predict successful processing conditions for new compounds based on our parallel experiment-dataset.
Join us for this fascinating talk in person at Erwin Schrödinger Center or online. Registration is required for online participation.