Layered Monoidal Theories

Abstract

In the first part, we develop layered monoidal theories - a generalisation of monoidal theories combining descriptions of a system at several levels. Via their representation as string diagrams, monoidal theories provide a graphical syntax with a visually intuitive notions of information flow and composition. Layered monoidal theories allow mixing several monoidal theories (together with translations between them) within the same string diagram, while retaining mathematical precision and semantic interpretability. We define three flavours of layered monoidal theories, provide a recursively generated syntax for each, and construct a free-forgetful adjunction with respect to three closely related semantics: opfibrations, fibrations and deflations. We motivate the general theory by providing several examples from existing literature. In the second part, we develop a formal approach to retrosynthesis - the process of backwards reaction search in synthetic chemistry. Chemical processes are treated at three levels of abstraction: (1) (formal) reactions encode all chemically feasible combinatorial rearrangements of molecules, (2) reaction schemes encode transformations applicable to 'patches' of molecules (including the functional groups), and (3) disconnection rules encode local chemical rewrite rules applicable to a single bond or atom at a time. We show that the three levels are tightly linked: the reactions are generated by the reaction schemes, while there is a functorial translation from the disconnection rules to the reactions. Moreover, the translation from the disconnection rules to the reactions is shown to be sound, complete and universal - allowing one to treat the disconnection rules as a formal syntax with the semantics provided by the reactions. We tie together the two parts by providing a formalisation of retrosynthesis within a certain layered monoidal theory.