{"id":"https://openalex.org/W7106508199","doi":"https://doi.org/10.1016/j.procs.2025.10.305","title":"Combinatorial Parameterized Algorithms for Chemical Descriptors based on Molecular Graph Sparsity","display_name":"Combinatorial Parameterized Algorithms for Chemical Descriptors based on Molecular Graph Sparsity","publication_year":2025,"publication_date":"2025-01-01","ids":{"openalex":"https://openalex.org/W7106508199","doi":"https://doi.org/10.1016/j.procs.2025.10.305"},"language":"en","primary_location":{"id":"doi:10.1016/j.procs.2025.10.305","is_oa":true,"landing_page_url":"https://doi.org/10.1016/j.procs.2025.10.305","pdf_url":null,"source":{"id":"https://openalex.org/S120348307","display_name":"Procedia Computer Science","issn_l":"1877-0509","issn":["1877-0509"],"is_oa":true,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":"cc-by-nc","license_id":"https://openalex.org/licenses/cc-by-nc","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Procedia Computer Science","raw_type":"journal-article"},"type":"article","indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"diamond","oa_url":"https://doi.org/10.1016/j.procs.2025.10.305","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":null,"display_name":"Giovanna Kobus Conrado","orcid":null},"institutions":[{"id":"https://openalex.org/I200769079","display_name":"Hong Kong University of Science and Technology","ror":"https://ror.org/00q4vv597","country_code":"HK","type":"education","lineage":["https://openalex.org/I200769079"]}],"countries":["HK"],"is_corresponding":true,"raw_author_name":"Giovanna Kobus Conrado","raw_affiliation_strings":["Hong Kong University of Science and Technology, Clear Water Bay, Hong Kong"],"affiliations":[{"raw_affiliation_string":"Hong Kong University of Science and Technology, Clear Water Bay, Hong Kong","institution_ids":["https://openalex.org/I200769079"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Amir Kafshdar Goharshady","orcid":null},"institutions":[{"id":"https://openalex.org/I40120149","display_name":"University of Oxford","ror":"https://ror.org/052gg0110","country_code":"GB","type":"education","lineage":["https://openalex.org/I40120149"]}],"countries":["GB"],"is_corresponding":true,"raw_author_name":"Amir Kafshdar Goharshady","raw_affiliation_strings":["University of Oxford, Oxford, United Kingdom"],"affiliations":[{"raw_affiliation_string":"University of Oxford, Oxford, United Kingdom","institution_ids":["https://openalex.org/I40120149"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Harshit Jitendra Motwani","orcid":null},"institutions":[{"id":"https://openalex.org/I4210121786","display_name":"Max Planck Institute for Software Systems","ror":"https://ror.org/02pe2kf23","country_code":"DE","type":"facility","lineage":["https://openalex.org/I149899117","https://openalex.org/I4210121786"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Harshit Jitendra Motwani","raw_affiliation_strings":["Max Planck Institute for Software Systems, Kaiserslautern, Germany"],"affiliations":[{"raw_affiliation_string":"Max Planck Institute for Software Systems, Kaiserslautern, Germany","institution_ids":["https://openalex.org/I4210121786"]}]},{"author_position":"last","author":{"id":null,"display_name":"Sergei Novozhilov","orcid":null},"institutions":[{"id":"https://openalex.org/I200769079","display_name":"Hong Kong University of Science and Technology","ror":"https://ror.org/00q4vv597","country_code":"HK","type":"education","lineage":["https://openalex.org/I200769079"]}],"countries":["HK"],"is_corresponding":true,"raw_author_name":"Sergei Novozhilov","raw_affiliation_strings":["Hong Kong University of Science and Technology, Clear Water Bay, Hong Kong"],"affiliations":[{"raw_affiliation_string":"Hong Kong University of Science and Technology, Clear Water Bay, Hong Kong","institution_ids":["https://openalex.org/I200769079"]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":4,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I200769079","https://openalex.org/I40120149","https://openalex.org/I4210121786"],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.67780939,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"273","issue":null,"first_page":"247","last_page":"254"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11476","display_name":"Graph theory and applications","score":0.36980000138282776,"subfield":{"id":"https://openalex.org/subfields/2608","display_name":"Geometry and Topology"},"field":{"id":"https://openalex.org/fields/26","display_name":"Mathematics"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T11476","display_name":"Graph theory and applications","score":0.36980000138282776,"subfield":{"id":"https://openalex.org/subfields/2608","display_name":"Geometry and Topology"},"field":{"id":"https://openalex.org/fields/26","display_name":"Mathematics"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T12292","display_name":"Graph Theory and Algorithms","score":0.2012999951839447,"subfield":{"id":"https://openalex.org/subfields/1707","display_name":"Computer Vision and Pattern Recognition"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.19609999656677246,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/parameterized-complexity","display_name":"Parameterized complexity","score":0.8319000005722046},{"id":"https://openalex.org/keywords/molecular-graph","display_name":"Molecular graph","score":0.682200014591217},{"id":"https://openalex.org/keywords/combinatorial-explosion","display_name":"Combinatorial explosion","score":0.6513000130653381},{"id":"https://openalex.org/keywords/treewidth","display_name":"Treewidth","score":0.6233000159263611},{"id":"https://openalex.org/keywords/pubchem","display_name":"PubChem","score":0.4738999903202057},{"id":"https://openalex.org/keywords/computational-complexity-theory","display_name":"Computational complexity theory","score":0.46000000834465027},{"id":"https://openalex.org/keywords/cheminformatics","display_name":"Cheminformatics","score":0.4544999897480011},{"id":"https://openalex.org/keywords/graph","display_name":"Graph","score":0.3995000123977661},{"id":"https://openalex.org/keywords/combinatorial-search","display_name":"Combinatorial search","score":0.3903000056743622}],"concepts":[{"id":"https://openalex.org/C165464430","wikidata":"https://www.wikidata.org/wiki/Q1570441","display_name":"Parameterized complexity","level":2,"score":0.8319000005722046},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.777400016784668},{"id":"https://openalex.org/C2780022179","wikidata":"https://www.wikidata.org/wiki/Q1986794","display_name":"Molecular graph","level":3,"score":0.682200014591217},{"id":"https://openalex.org/C115908005","wikidata":"https://www.wikidata.org/wiki/Q2668364","display_name":"Combinatorial explosion","level":2,"score":0.6513000130653381},{"id":"https://openalex.org/C132569581","wikidata":"https://www.wikidata.org/wiki/Q5067368","display_name":"Treewidth","level":5,"score":0.6233000159263611},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.4796000123023987},{"id":"https://openalex.org/C158180186","wikidata":"https://www.wikidata.org/wiki/Q278487","display_name":"PubChem","level":2,"score":0.4738999903202057},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.4607999920845032},{"id":"https://openalex.org/C179799912","wikidata":"https://www.wikidata.org/wiki/Q205084","display_name":"Computational complexity theory","level":2,"score":0.46000000834465027},{"id":"https://openalex.org/C68762167","wikidata":"https://www.wikidata.org/wiki/Q910164","display_name":"Cheminformatics","level":2,"score":0.4544999897480011},{"id":"https://openalex.org/C132525143","wikidata":"https://www.wikidata.org/wiki/Q141488","display_name":"Graph","level":2,"score":0.3995000123977661},{"id":"https://openalex.org/C203208320","wikidata":"https://www.wikidata.org/wiki/Q5150830","display_name":"Combinatorial search","level":4,"score":0.3903000056743622},{"id":"https://openalex.org/C106301342","wikidata":"https://www.wikidata.org/wiki/Q4117933","display_name":"Entropy (arrow of time)","level":2,"score":0.3684999942779541},{"id":"https://openalex.org/C197657726","wikidata":"https://www.wikidata.org/wiki/Q174733","display_name":"Bipartite graph","level":3,"score":0.32010000944137573},{"id":"https://openalex.org/C3018263672","wikidata":"https://www.wikidata.org/wiki/Q1296251","display_name":"Efficient algorithm","level":2,"score":0.31290000677108765},{"id":"https://openalex.org/C311688","wikidata":"https://www.wikidata.org/wiki/Q2393193","display_name":"Time complexity","level":2,"score":0.3125999867916107},{"id":"https://openalex.org/C127705205","wikidata":"https://www.wikidata.org/wiki/Q5748245","display_name":"Heuristics","level":2,"score":0.2937000095844269},{"id":"https://openalex.org/C132010649","wikidata":"https://www.wikidata.org/wiki/Q189222","display_name":"Intuition","level":2,"score":0.28360000252723694},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.2797999978065491},{"id":"https://openalex.org/C2986651925","wikidata":"https://www.wikidata.org/wiki/Q1514868","display_name":"Graph algorithms","level":3,"score":0.27950000762939453},{"id":"https://openalex.org/C52692508","wikidata":"https://www.wikidata.org/wiki/Q1333872","display_name":"Combinatorial optimization","level":2,"score":0.2775000035762787},{"id":"https://openalex.org/C148764684","wikidata":"https://www.wikidata.org/wiki/Q621751","display_name":"Approximation algorithm","level":2,"score":0.27730000019073486},{"id":"https://openalex.org/C156340839","wikidata":"https://www.wikidata.org/wiki/Q2704791","display_name":"Enumeration","level":2,"score":0.272599995136261},{"id":"https://openalex.org/C59919655","wikidata":"https://www.wikidata.org/wiki/Q5150821","display_name":"Combinatorial auction","level":3,"score":0.2619999945163727},{"id":"https://openalex.org/C88230418","wikidata":"https://www.wikidata.org/wiki/Q131476","display_name":"Graph theory","level":2,"score":0.25949999690055847},{"id":"https://openalex.org/C74197172","wikidata":"https://www.wikidata.org/wiki/Q1195339","display_name":"Directed acyclic graph","level":2,"score":0.25440001487731934}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1016/j.procs.2025.10.305","is_oa":true,"landing_page_url":"https://doi.org/10.1016/j.procs.2025.10.305","pdf_url":null,"source":{"id":"https://openalex.org/S120348307","display_name":"Procedia Computer Science","issn_l":"1877-0509","issn":["1877-0509"],"is_oa":true,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":"cc-by-nc","license_id":"https://openalex.org/licenses/cc-by-nc","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Procedia Computer Science","raw_type":"journal-article"}],"best_oa_location":{"id":"doi:10.1016/j.procs.2025.10.305","is_oa":true,"landing_page_url":"https://doi.org/10.1016/j.procs.2025.10.305","pdf_url":null,"source":{"id":"https://openalex.org/S120348307","display_name":"Procedia Computer Science","issn_l":"1877-0509","issn":["1877-0509"],"is_oa":true,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":"cc-by-nc","license_id":"https://openalex.org/licenses/cc-by-nc","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Procedia Computer Science","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G5149610409","display_name":null,"funder_award_id":"FY24-1793","funder_id":"https://openalex.org/F4320329018","funder_display_name":"Ethereum Foundation"},{"id":"https://openalex.org/G6420558274","display_name":null,"funder_award_id":"101222524","funder_id":"https://openalex.org/F4320334678","funder_display_name":"European Research Council"}],"funders":[{"id":"https://openalex.org/F4320329018","display_name":"Ethereum Foundation","ror":null},{"id":"https://openalex.org/F4320334678","display_name":"European Research Council","ror":"https://ror.org/0472cxd90"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":16,"referenced_works":["https://openalex.org/W1980514116","https://openalex.org/W1986979529","https://openalex.org/W2002722727","https://openalex.org/W2026500431","https://openalex.org/W2033405938","https://openalex.org/W2079639517","https://openalex.org/W2109716789","https://openalex.org/W2115826669","https://openalex.org/W2190954469","https://openalex.org/W2327127510","https://openalex.org/W2602532711","https://openalex.org/W2618602303","https://openalex.org/W2794749612","https://openalex.org/W2809595040","https://openalex.org/W4254702493","https://openalex.org/W4307468223"],"related_works":[],"abstract_inverted_index":{"We":[0,68],"present":[1],"efficient":[2],"combinatorial":[3],"parameterized":[4,132],"algorithms":[5,62],"for":[6,145],"several":[7],"classical":[8],"graph-based":[9],"counting":[10],"problems":[11,39,146],"in":[12,147],"computational":[13,148],"chemistry,":[14],"including":[15],"(i)":[16],"Kekul\u00e9":[17],"structures,":[18],"(ii)":[19],"the":[20,24,47,75,95,122,142],"Hosoya":[21],"index,":[22,26],"(iii)":[23],"Merrifield\u2013Simmons":[25],"and":[27,34,55,100],"(iv)":[28],"Graph":[29],"entropy":[30],"based":[31,135],"on":[32,46,126,136],"matchings":[33],"independent":[35],"sets.":[36],"All":[37],"these":[38,127],"were":[40],"known":[41],"to":[42],"be":[43,139],"#P-complete.":[44],"Building":[45],"intuition":[48],"that":[49,94,131,150],"molecular":[50,154],"graphs":[51],"are":[52,97,151],"often":[53],"sparse":[54,99],"tree-like,":[56,101],"we":[57,92,129],"provide":[58,70],"fixed-parameter":[59],"tractable":[60],"(FPT)":[61],"using":[63],"treewidth":[64,110],"as":[65,141],"our":[66,90],"parameter.":[67],"also":[69,117],"extensive":[71],"experimental":[72],"results":[73],"over":[74,121,153],"entire":[76],"PubChem":[77],"database":[78],"of":[79,106,111],"chemical":[80],"compounds,":[81],"containing":[82],"more":[83,103],"than":[84,104],"113":[85],"million":[86],"real-world":[87],"molecules.":[88],"In":[89],"experiments,":[91],"observe":[93],"molecules":[96],"indeed":[98],"with":[102],"99.9%":[105],"them":[107],"having":[108],"a":[109],"at":[112],"most":[113],"5.":[114],"Our":[115],"experiments":[116],"illustrate":[118],"considerable":[119],"improvements":[120],"previous":[123],"approaches.":[124],"Based":[125],"results,":[128],"argue":[130],"algorithms,":[133],"especially":[134],"treewidth,":[137],"should":[138],"adopted":[140],"default":[143],"approach":[144],"chemistry":[149],"defined":[152],"graphs.":[155]},"counts_by_year":[],"updated_date":"2026-04-09T08:11:56.329763","created_date":"2025-11-25T00:00:00"}