Spaces of mathematical chemistry

22 December 2023, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


In an effort to expand the domain of mathematical chemistry and inspire research beyond the realms of graph theory and quantum chemistry, I explore five mathematical chemistry spaces and their interconnectedness through mappings. These spaces are characterised by their elements and the concept of proximity that binds these elements within the space. These spaces comprise the chemical space, which encompasses substances and reactions; the space of reaction conditions, spanning the physical and chemical aspects involved in chemical reactions; the space of reaction grammars, which encapsulates the rules for creating and breaking chemical bonds; the space of substance properties, covering all documented measurements regarding substances; and the space of substance representations, composed of the various ontologies for characterising substances.


mathematical chemistry
chemical space
space of reaction conditions
space of reaction grammars
space of substance properties
space of substance representations


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