Databases on the Properties of Substances and Computer-assisted Design of Inorganic Compounds

P. 469–480.

Kiselyova N. N., V.A. Dudarev, Stolyarenko A. V.

The virtually integrated distributed system of databases on the properties
of inorganic substances and materials of the A.A. Baikov Institute of Metallurgy
and Materials Science, Russian Academy of Sciences is considered. The
information-analytical system for automation of process of new inorganic compounds
computer-assisted design based on machine learning methods usage for
search for regularities in information of the databases on inorganic substances
and materials properties is discussed. The results this system application for compound
design that have not yet been synthesized are presented.

Keywords: database, machine learning and data mining, Inorganic Substance and Material

In book

Data Analytics and Management in Data Intensive Domains. Proceedings of the ХХI International Conference DAМDID/RCDL' 2019 (October 15–18, 2019, Kazan, Russia)

Ziganurova L., Shchur L. Kazan: Kazan Federal University, 2019.