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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