Wilmer Leal — Exploration of the chemical space

Chemical substances and reactions underlie any activity ascribed to chemistry. Empirical information from more than two centuries of chemical exploration has been systematically recorded in Reaxys@, an electronic database that continues the tradition of the Gmelin and Beilstein handbooks. In this talk, we explore large-scale patterns emerging in the last two centuries of chemical history, in particular, on the growth of chemical knowledge, the use of reactants and the synthesis of products, which reveal both conservatism and sharp transitions in the exploration of the chemical space. Furthermore, we show how a network structure arises when sets of reactants and sets of products are connected by arcs. Our program of producing formal tools for probing the local geometry of the resulting directed hypergraph is illustrated by presenting two concepts of curvature introduced by our group, along with the local connectivity patterns that can be identified when they are used together.