Speaker
Description
Abstract:
In this talk, we briefly discuss the birth of digital chemistry, which is a rising field and continuation of mathematical chemistry. We try distinguishing these two chemistries based on the comparison of the features of mathematical and digital models. The first ones commonly operate with low number of parameters and universal whereas, in contrast, their digital counterparts are multi-parameter and, hence, too accurate to be universal. The role of structural (mainly topological and information-theoretic) descriptors is discussed in the context of digitalizing chemical objects (molecules, molecular ensembles, and chemical reactions) and chemical processes (elementary and multi-stage chemical reactions). Representing complex chemical reactions as hypergraphs is also considered.
As digital models are peculiar, they require special methods for treating, analysis and exploiting. Hence, arises the necessity of using fresh methodologies, operating with large data arrays, based on artificial neural networks, machine learning, and large linguistic models.
The theses are exemplified with the works of our group and our colleagues: Profs S.C. Basak, S.H. Bertz, V.I. Sokolov, N.S. Zefirov, G. Restrepo, V.P. Ananikov, I.Ugi, S.V. Krivovichev, A.R. Oganov and other specialists working in the field.
