Mining Intervals of Graphs to Extract Characteristic Reaction Patterns
Identifieur interne : 004470 ( Main/Merge ); précédent : 004469; suivant : 004471Mining Intervals of Graphs to Extract Characteristic Reaction Patterns
Auteurs : Frédéric Pennerath [France] ; Géraldine Polaillon [France] ; Amedeo Napoli [France]Source :
- Lecture Notes in Computer Science [ 0302-9743 ]
Abstract
Abstract: The article introduces an original problem of knowledge discovery from chemical reaction databases that consists in identifying the subset of atoms and bonds that play an effective role in a given chemical reaction. The extraction of the resulting characteristic reaction pattern is then reduced to a graph-mining problem: given lower and upper bound graphs g l and g u , the search of best patterns in an interval of graphs consists in finding among connected graphs isomorphic to a subgraph of g u and containing a subgraph isomorphic to g l , best patterns that maximize a scoring function and whose score depends on the frequency of the pattern in a set of examples. A method called CrackReac is then proposed to extract best patterns from intervals of graphs. Accuracy and scalability of the method are then evaluated by testing the method on the extraction of characteristic patterns from reaction databases.
Url:
- https://api.istex.fr/ark:/67375/HCB-ZBQ9QQWZ-F/fulltext.pdf
- https://hal-supelec.archives-ouvertes.fr/hal-00344763
DOI: 10.1007/978-3-540-88411-8_21
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ISTEX:37F121E57B7892BA6A29D41D7A3BDC398DED7C94Le document en format XML
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BP 10578153 Le Chesnay Cedex</addrLine><country key="FR"></country></address><ref type="url">http://www.inria.fr/en/</ref></desc></org></tutelle><tutelle active="#struct-300291" type="indirect"><org type="institution" xml:id="struct-300291" status="OLD"><orgName>Université Henri Poincaré - Nancy 1</orgName><orgName type="acronym">UHP</orgName><date type="end">2011-12-31</date><desc><address><addrLine>24-30 rue Lionnois, BP 60120, 54 003 NANCY cedex, France</addrLine><country key="FR"></country></address></desc></org></tutelle><tutelle active="#struct-300292" type="indirect"><org type="institution" xml:id="struct-300292" status="OLD"><orgName>Université Nancy 2</orgName><date type="end">2011-12-31</date><desc><address><addrLine>91 avenue de la Libération, BP 454, 54001 Nancy cedex</addrLine><country key="FR"></country></address></desc></org></tutelle><tutelle active="#struct-300293" type="indirect"><org type="institution" xml:id="struct-300293" status="OLD"><orgName>Institut National Polytechnique de Lorraine</orgName><orgName type="acronym">INPL</orgName><date type="end">2011-12-31</date><desc><address><country key="FR"></country></address></desc></org></tutelle><tutelle active="#struct-2496" type="direct"><org type="laboratory" xml:id="struct-2496" status="OLD"><orgName>INRIA Lorraine</orgName><desc><address><addrLine>615 rue du Jardin Botanique 54600 Villers-lès-Nancy</addrLine><country key="FR"></country></address><ref type="url">http://www.inria.fr/centre-de-recherche-inria/nancy-grand-est</ref></desc><listRelation><relation active="#struct-300009" type="direct"></relation></listRelation></org></tutelle></tutelles></hal:affiliation><country>France</country><placeName><settlement type="city">Nancy</settlement><region type="region" nuts="2">Grand Est</region><region type="old region" nuts="2">Lorraine (région)</region></placeName><orgName type="university">Université Nancy 2</orgName><orgName type="institution" wicri:auto="newGroup">Université de Lorraine</orgName><placeName><settlement type="city">Nancy</settlement><region type="region" nuts="2">Grand Est</region><region type="old region" nuts="2">Lorraine (région)</region></placeName><orgName type="university">Institut national polytechnique de Lorraine</orgName><orgName type="institution" wicri:auto="newGroup">Université de Lorraine</orgName></affiliation></author></analytic><idno type="DOI">10.1007/978-3-540-88411-8_21</idno></biblStruct></sourceDesc></fileDesc><profileDesc><textClass></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">The article introduces an original problem of knowledge discovery from chemical reaction databases that is closely related to reaction clustering. The problem aims at identifying the subset of atoms and bonds that play an effective role in a given chemical reaction. The resulting characteristic reaction pattern describes the synthesis method underlying the reaction. Solution to this question is approached by a graph-mining optimization problem whose setting is new: given lower and upper bound graphs gl and gu, the search of best patterns in an interval of graphs consists in finding among graphs isomorphic to a subgraph of gu and containing a subgraph isomorphic to gl, best patterns that maximize a scoring function. Score values depend on the frequency of patterns in a set of examples. The article also studies accuracy and scalability of the method when applied to reaction databases.</div></front></TEI></HAL><ISTEX><TEI wicri:istexFullTextTei="biblStruct"><teiHeader><fileDesc><titleStmt><title xml:lang="en">Mining Intervals of Graphs to Extract Characteristic Reaction Patterns</title><author><name sortKey="Pennerath, Frederic" sort="Pennerath, Frederic" uniqKey="Pennerath F" first="Frédéric" last="Pennerath">Frédéric Pennerath</name></author><author><name sortKey="Polaillon, Geraldine" sort="Polaillon, Geraldine" uniqKey="Polaillon G" first="Géraldine" last="Polaillon">Géraldine Polaillon</name></author><author><name sortKey="Napoli, Amedeo" sort="Napoli, Amedeo" uniqKey="Napoli A" first="Amedeo" last="Napoli">Amedeo Napoli</name></author></titleStmt><publicationStmt><idno type="wicri:source">ISTEX</idno><idno type="RBID">ISTEX:37F121E57B7892BA6A29D41D7A3BDC398DED7C94</idno><date when="2008" year="2008">2008</date><idno type="doi">10.1007/978-3-540-88411-8_21</idno><idno type="url">https://api.istex.fr/ark:/67375/HCB-ZBQ9QQWZ-F/fulltext.pdf</idno><idno type="wicri:Area/Istex/Corpus">000D22</idno><idno type="wicri:explorRef" wicri:stream="Istex" wicri:step="Corpus" wicri:corpus="ISTEX">000D22</idno><idno type="wicri:Area/Istex/Curation">000D14</idno><idno type="wicri:Area/Istex/Checkpoint">000D87</idno><idno type="wicri:explorRef" wicri:stream="Istex" wicri:step="Checkpoint">000D87</idno><idno type="wicri:doubleKey">0302-9743:2008:Pennerath F:mining:intervals:of</idno></publicationStmt><sourceDesc><biblStruct><analytic><title level="a" type="main" xml:lang="en">Mining Intervals of Graphs to Extract Characteristic Reaction Patterns</title><author><name sortKey="Pennerath, Frederic" sort="Pennerath, Frederic" uniqKey="Pennerath F" first="Frédéric" last="Pennerath">Frédéric Pennerath</name><affiliation wicri:level="3"><country xml:lang="fr">France</country><wicri:regionArea>Supélec, Campus de Metz, 2 rue Edouard Belin, 57070, Metz</wicri:regionArea><placeName><region type="region" nuts="2">Grand Est</region><region type="old region" nuts="2">Lorraine (région)</region><settlement type="city">Metz</settlement></placeName></affiliation><affiliation wicri:level="3"><country xml:lang="fr">France</country><wicri:regionArea>Orpailleur team, LORIA, BP 239, 54506, Vandoeuvre-lès-Nancy Cedex</wicri:regionArea><placeName><region type="region" nuts="2">Grand Est</region><region type="old region" nuts="2">Lorraine (région)</region><settlement type="city">Vandœuvre-lès-Nancy</settlement></placeName></affiliation><affiliation wicri:level="1"><country wicri:rule="url">France</country></affiliation></author><author><name sortKey="Polaillon, Geraldine" sort="Polaillon, Geraldine" uniqKey="Polaillon G" first="Géraldine" last="Polaillon">Géraldine Polaillon</name><affiliation wicri:level="3"><country xml:lang="fr">France</country><wicri:regionArea>Supélec, Campus de Gif-sur-Yvette, 3 rue Joliot-Curie, 91192, Gif-sur-Yvette</wicri:regionArea><placeName><region type="region" nuts="2">Île-de-France</region><settlement type="city">Gif-sur-Yvette</settlement></placeName></affiliation><affiliation wicri:level="1"><country wicri:rule="url">France</country></affiliation></author><author><name sortKey="Napoli, Amedeo" sort="Napoli, Amedeo" uniqKey="Napoli A" first="Amedeo" last="Napoli">Amedeo Napoli</name><affiliation wicri:level="3"><country xml:lang="fr">France</country><wicri:regionArea>Orpailleur team, LORIA, BP 239, 54506, Vandoeuvre-lès-Nancy Cedex</wicri:regionArea><placeName><region type="region" nuts="2">Grand Est</region><region type="old region" nuts="2">Lorraine (région)</region><settlement type="city">Vandœuvre-lès-Nancy</settlement></placeName></affiliation><affiliation wicri:level="1"><country wicri:rule="url">France</country></affiliation></author></analytic><monogr></monogr><series><title level="s" type="main" xml:lang="en">Lecture Notes in Computer Science</title><idno type="ISSN">0302-9743</idno><idno type="eISSN">1611-3349</idno><idno type="ISSN">0302-9743</idno></series></biblStruct></sourceDesc><seriesStmt><idno type="ISSN">0302-9743</idno></seriesStmt></fileDesc><profileDesc><textClass></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">Abstract: The article introduces an original problem of knowledge discovery from chemical reaction databases that consists in identifying the subset of atoms and bonds that play an effective role in a given chemical reaction. The extraction of the resulting characteristic reaction pattern is then reduced to a graph-mining problem: given lower and upper bound graphs g l and g u , the search of best patterns in an interval of graphs consists in finding among connected graphs isomorphic to a subgraph of g u and containing a subgraph isomorphic to g l , best patterns that maximize a scoring function and whose score depends on the frequency of the pattern in a set of examples. A method called CrackReac is then proposed to extract best patterns from intervals of graphs. Accuracy and scalability of the method are then evaluated by testing the method on the extraction of characteristic patterns from reaction databases.</div></front></TEI></ISTEX></double></record>Pour manipuler ce document sous Unix (Dilib)
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