Bernal, AndresCastillo, Andres M.Gonzalez, FabioPatiny, LucWist, Julien2015-04-132015-04-132015-04-13201510.1063/1.4907898https://infoscience.epfl.ch/handle/20.500.14299/113217WOS:000350547500003Nuclear magnetic resonance (NMR) assignment of small molecules is presented as a typical example of a combinatorial optimization problem in chemical physics. Three strategies that help improve the efficiency of solution search by the branch and bound method are presented: 1. reduction of the size of the solution space by resort to a condensed structure formula, wherein symmetric nuclei are grouped together; 2. partitioning of the solution space based on symmetry, that becomes the basis for an efficient branching procedure; and 3. a criterion of selection of input restrictions that leads to increased gaps between branches and thus faster pruning of non-viable solutions. Although the examples chosen to illustrate this work focus on small-molecule NMR assignment, the results are generic and might help solving other combinatorial optimization problems. (C) 2015 AIP Publishing LLC.text::journal::journal article::research article