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SUMMARY:Leo Lobski (University College London)
DTSTART:20240315T110000Z
DTEND:20240315T120000Z
DTSTAMP:20260407T002955Z
UID:TheoryCSBham/7
DESCRIPTION:Title: <a href="https://researchseminars.org/talk/TheoryCSBham
 /7/">Towards functorial chemistry: completeness and universality for react
 ion representation</a>\nby Leo Lobski (University College London) as part 
 of University of Birmingham theoretical computer science seminar\n\nLectur
 e held in LG23\, Computer Science.\n\nAbstract\nOrganic molecules can be r
 epresented mathematically using labelled graphs [1]. Recently\, the graph 
 approach to chemistry has been extended to reactions using the techniques 
 of graph rewriting [2\,3]. While representing reactions lies at the heart 
 of mathematical chemistry\, the focus to date has been on the "forward" di
 rection of reaction prediction and composition. The "reverse" direction of
  discovering reaction pathways to new compounds is\, however\, one of the 
 main aims of modern chemical engineering. The methodology of this field\, 
 known as retrosynthetic analysis\, is well-established and widely practise
 d [4\,5\,6\,7]\, but has received significantly less mathematical attentio
 n.\n\nIn this talk\, I will suggest taking the basic units of retrosynthet
 ic analysis - disconnection rules - as first-class citizens of reaction re
 presentation. The mathematical and conceptual justification for doing so l
 ies in the fact that both disconnection rules and formalised reactions can
  be arranged into monoidal categories [8]\, such that there is a monoidal 
 functor taking each (composable) sequence of disconnection rules to a reac
 tion. Our main result shows that\, under a certain axiomatisation of the d
 isconnection rules\, the functor is faithful and an opfibration. This impl
 ies that every reaction can be decomposed into a sequence of disconnection
  rules (universality) in an essentially unique way (completeness).\n\n[1] 
 D. Bonchev and D.H. Rouvray (eds). Chemical Graph Theory: Introduction and
  Fundamentals. Abacus Press / Gordon & Breach Science Publishers. 1991.\n\
 n[2] J.L. Andersen\, C. Flamm\, D. Merkle\, and P.F. Stadler. Inferring ch
 emical reaction patterns using rule composition in graph grammars. J. Syst
 . Chem. 2013.\n\n[3] J.L. Andersen\, C. Flamm\, D. Merkle\, and P.F. Stadl
 er. An intermediate level of abstraction for computational systems chemist
 ry. Philos. Trans. R. Soc. 2017.\n\n[4] E.J. Corey and X. Cheng. The logic
  of chemical synthesis. John Wiley. 1989.\n\n[5] S. Warren and P. Wyatt. O
 rganic synthesis: the disconnection approach. Wiley. 2008.\n\n[6] J. Clayd
 en\, N. Greeves\, and S. Warren. Organic chemistry. OUP. 2012.\n\n[7] Y. S
 un and N.V. Sahinidis. Computer-aided retrosynthetic design: fundamentals\
 , tools\, and outlook. Curr. Opin. Chem. Eng. 2022.\n\n[8] E. Gale\, L. Lo
 bski\, and F. Zanasi. A Categorical Approach to Synthetic Chemistry. Theor
 etical Aspects of Computing - ICTAC. 2023.\n
LOCATION:https://researchseminars.org/talk/TheoryCSBham/7/
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