PSinNFDI Colloquium with Isao Tanaka

On April 14, 2024, Prof. Isao Tanaka (Kyoto University, Japan) gave the talk "Recommender System for Discovery of New Inorganic Compounds" in the Physical Sciences in NFDI colloquium.

Prof. Tanaka gave a presentation on 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. The recommender system was also used to predict successful processing conditions for new compounds based on our parallel experiment-dataset.

Physical Sciences in NFDI is a collaboration of the NFDI consortia DAPHNE4NFDI, FAIRmat, MaRDI, NFDIMatWerk, NFDI4Cat, NFDI4Chem and PUNCH4NFDI. We bring together experts on a wide range of topics in physics, chemistry, mathematics and computer science. In our lecture series, we invite leading scientists to present good data practices to an international, interdisciplinary audience.
https://www.nfdi.de/physical-sciences...