New Knowledge Obtaining in Structural-predicate Models of Knowledge

An effective mathematical method of new knowledge obtaining on the structure of complex objects with required properties is developed. The method comprehensively takes into account information on the properties and relations of primary objects, composing the complex objects. It is based on measurement of distances between the predicate groups with some interpretation of them. The optimal measure for measurement of these distances with the maximal discernibleness of different groups of predicates is constructed. The method is tested on solution of the problem of obtaining of new compound with electro-optical properties.

Application of Artificial Intelligence Methods to Computer Design of Inorganic Compounds

In this paper the main problems for computer design of materials, which would have predefined properties, with the use of artificial intelligence methods are presented. The DB on inorganic compound properties and the system of DBs on materials for electronics with completely assessed information: phase diagram DB of material systems with semiconducting phases and DB on acousto-optical, electro-optical, and nonlinear optical properties are considered. These DBs are a source of information for data analysis. Using the DBs and artificial intelligence methods we have predicted thousands of new compounds in ternary, quaternary and more complicated chemical systems and estimated some of their properties (crystal structure type, melting point, homogeneity region etc.). The comparison of our predictions with experimental data, obtained later, showed that the average reliability of predicted inorganic compounds exceeds 80%. The perspectives of computational material design with the use of artificial intelligence methods are considered.