2 Search Results for "Carissan, Yannick"


Document
Using Canonical Codes to Efficiently Solve the Benzenoid Generation Problem with Constraint Programming

Authors: Xiao Peng and Christine Solnon

Published in: LIPIcs, Volume 280, 29th International Conference on Principles and Practice of Constraint Programming (CP 2023)


Abstract
The Benzenoid Generation Problem (BGP) aims at generating all benzenoid molecules that satisfy some given properties. This problem has important applications in chemistry, and Carissan et al (2021) have shown us that Constraint Programming (CP) is well suited for modelling this problem because properties defined by chemists are easy to express by means of constraints. Benzenoids are described by hexagon graphs and a key point for an efficient enumeration of these graphs is to be invariant to rotations and symmetries. In this paper, we introduce canonical codes that uniquely characterise hexagon graphs while being invariant to rotations and symmetries. We show that these codes may be defined by means of constraints. We also introduce a global constraint for ensuring that codes are canonical, and a global constraint for ensuring that a pattern is included in a code. We experimentally compare our new CP model with the CP-based approach of Carissan et al (2021), and we show that it has better scale-up properties.

Cite as

Xiao Peng and Christine Solnon. Using Canonical Codes to Efficiently Solve the Benzenoid Generation Problem with Constraint Programming. In 29th International Conference on Principles and Practice of Constraint Programming (CP 2023). Leibniz International Proceedings in Informatics (LIPIcs), Volume 280, pp. 28:1-28:17, Schloss Dagstuhl – Leibniz-Zentrum für Informatik (2023)


Copy BibTex To Clipboard

@InProceedings{peng_et_al:LIPIcs.CP.2023.28,
  author =	{Peng, Xiao and Solnon, Christine},
  title =	{{Using Canonical Codes to Efficiently Solve the Benzenoid Generation Problem with Constraint Programming}},
  booktitle =	{29th International Conference on Principles and Practice of Constraint Programming (CP 2023)},
  pages =	{28:1--28:17},
  series =	{Leibniz International Proceedings in Informatics (LIPIcs)},
  ISBN =	{978-3-95977-300-3},
  ISSN =	{1868-8969},
  year =	{2023},
  volume =	{280},
  editor =	{Yap, Roland H. C.},
  publisher =	{Schloss Dagstuhl -- Leibniz-Zentrum f{\"u}r Informatik},
  address =	{Dagstuhl, Germany},
  URL =		{https://drops-dev.dagstuhl.de/entities/document/10.4230/LIPIcs.CP.2023.28},
  URN =		{urn:nbn:de:0030-drops-190650},
  doi =		{10.4230/LIPIcs.CP.2023.28},
  annote =	{Keywords: Benzenoid Generation Problem, Canonical Code, Hexagon Graph}
}
Document
Exhaustive Generation of Benzenoid Structures Sharing Common Patterns

Authors: Yannick Carissan, Denis Hagebaum-Reignier, Nicolas Prcovic, Cyril Terrioux, and Adrien Varet

Published in: LIPIcs, Volume 210, 27th International Conference on Principles and Practice of Constraint Programming (CP 2021)


Abstract
Benzenoids are a subfamily of hydrocarbons (molecules that are only made of hydrogen and carbon atoms) whose carbon atoms form hexagons. These molecules are widely studied both experimentally and theoretically and can have various physicochemical properties (mechanical resistance, electronic conductivity, ...) from which a lot of concrete applications are derived. These properties can rely on the existence or absence of fragments of the molecule corresponding to a given pattern (some patterns impose the nature of certain bonds, which has an impact on the whole electronic structure). The exhaustive generation of families of benzenoids sharing the absence or presence of given patterns is an important problem in chemistry, particularly in theoretical chemistry, where various methods can be used to better understand the link between their shapes and their electronic properties. In this paper, we show how constraint programming can help chemists to answer different questions around this problem. To do so, we propose different models including one based on a variant of the subgraph isomorphism problem and we generate the desired structures using Choco solver.

Cite as

Yannick Carissan, Denis Hagebaum-Reignier, Nicolas Prcovic, Cyril Terrioux, and Adrien Varet. Exhaustive Generation of Benzenoid Structures Sharing Common Patterns. In 27th International Conference on Principles and Practice of Constraint Programming (CP 2021). Leibniz International Proceedings in Informatics (LIPIcs), Volume 210, pp. 19:1-19:18, Schloss Dagstuhl – Leibniz-Zentrum für Informatik (2021)


Copy BibTex To Clipboard

@InProceedings{carissan_et_al:LIPIcs.CP.2021.19,
  author =	{Carissan, Yannick and Hagebaum-Reignier, Denis and Prcovic, Nicolas and Terrioux, Cyril and Varet, Adrien},
  title =	{{Exhaustive Generation of Benzenoid Structures Sharing Common Patterns}},
  booktitle =	{27th International Conference on Principles and Practice of Constraint Programming (CP 2021)},
  pages =	{19:1--19:18},
  series =	{Leibniz International Proceedings in Informatics (LIPIcs)},
  ISBN =	{978-3-95977-211-2},
  ISSN =	{1868-8969},
  year =	{2021},
  volume =	{210},
  editor =	{Michel, Laurent D.},
  publisher =	{Schloss Dagstuhl -- Leibniz-Zentrum f{\"u}r Informatik},
  address =	{Dagstuhl, Germany},
  URL =		{https://drops-dev.dagstuhl.de/entities/document/10.4230/LIPIcs.CP.2021.19},
  URN =		{urn:nbn:de:0030-drops-153106},
  doi =		{10.4230/LIPIcs.CP.2021.19},
  annote =	{Keywords: Constraint satisfaction problem, modeling, pattern, application, theoretical chemistry}
}
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