Finding Thermodynamically Favorable Pathways in Chemical Reaction Networks Using Flows in Hypergraphs and Mixed-Integer Linear Programming

Finding pathways that optimize the formation of a particular target molecule in a chemical reaction network is a key problem in many settings, including reactor systems. Chemical reaction networks are mathematically well-represented as hypergraphs, a modeling that facilitates the search for pathways...

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Bibliographic Details
Published in:Journal of chemical information and modeling Vol. 65; no. 13; p. 6772
Main Authors: Pal, Adittya, Fagerberg, Rolf, Andersen, Jakob Lykke, Flamm, Christoph, Dittrich, Peter, Merkle, Daniel
Format: Journal Article
Language:English
Published: United States 14.07.2025
Subjects:
Formamides
Models, Chemical
Programming, Linear
Thermodynamics
ISSN:1549-960X, 1549-960X
Online Access:Get more information
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Summary:Finding pathways that optimize the formation of a particular target molecule in a chemical reaction network is a key problem in many settings, including reactor systems. Chemical reaction networks are mathematically well-represented as hypergraphs, a modeling that facilitates the search for pathways by computational means. We propose to enrich an existing search method for pathways by including thermodynamic principles. In more detail, we give a mixed-integer linear programming (mixed ILP) formulation of the search problem into which we integrate chemical potentials and concentrations for individual molecules, enabling us to constrain the search to return pathways containing only thermodynamically favorable reactions. Moreover, if multiple possible pathways are found, we can rank these by objective functions based on thermodynamics. As an example of use, we apply the framework to a chemical reaction network representing the HCN-formamide chemistry. Alternative pathways to the one currently hypothesized in literature are queried and enumerated, including some that score better according to our chosen objective function.
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ISSN:1549-960X
1549-960X
DOI:10.1021/acs.jcim.5c00265