Laboratory of Chemical Cybernetics was founded in 1966 as a part of the Inorganic Chemistry Division of Chemistry Department, and the Head of the Division, Academician V.I. Spitsyn, was also the director of the Laboratory. The aims of a new research group were focused on planning of experiments in Chemistry and applications of the mathematical statistics in chemical practice.

In 1973 — 1993 the Laboratory, as a separate structural unit of the Chemistry Department, was supervised by Professor A.M. Evseev. He shifted the main interests of research from planning to modeling experiments in Chemistry, in particular, with the help of computers.

The modern period started in 1993, when the Laboratory merged to the Physical Chemistry Division. Professor A.V. Nemukhin became the Head of the group. Presently, we consider any field of Chemistry interesting for simulations and do not restrict ourselves to any narrow area of applications.