{"id":"https://openalex.org/W4407070298","doi":"https://doi.org/10.1021/acs.jcim.4c01871","title":"Enumeration Approach to Atom-to-Atom Mapping Accelerated by Ising Computing","display_name":"Enumeration Approach to Atom-to-Atom Mapping Accelerated by Ising Computing","publication_year":2025,"publication_date":"2025-02-02","ids":{"openalex":"https://openalex.org/W4407070298","doi":"https://doi.org/10.1021/acs.jcim.4c01871","pmid":"https://pubmed.ncbi.nlm.nih.gov/39893651"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.4c01871","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c01871","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://doi.org/10.1021/acs.jcim.4c01871","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5102001114","display_name":"Mohammad Ali","orcid":"https://orcid.org/0000-0002-0279-1972"},"institutions":[{"id":"https://openalex.org/I124386471","display_name":"Khulna University","ror":"https://ror.org/05pny7s12","country_code":"BD","type":"education","lineage":["https://openalex.org/I124386471"]},{"id":"https://openalex.org/I205349734","display_name":"Hokkaido University","ror":"https://ror.org/02e16g702","country_code":"JP","type":"education","lineage":["https://openalex.org/I205349734"]}],"countries":["BD","JP"],"is_corresponding":false,"raw_author_name":"Mohammad Ali","raw_affiliation_strings":["Graduate School of Chemical Sciences and Engineering, Hokkaido University, Kita 13, Nishi 8, Kita-ku, Sapporo 060-8628, Hokkaido, Japan","Statistics Discipline, Khulna University, Sher-E-Bangla Road, Khulna 9208, Bangladesh"],"affiliations":[{"raw_affiliation_string":"Graduate School of Chemical Sciences and Engineering, Hokkaido University, Kita 13, Nishi 8, Kita-ku, Sapporo 060-8628, Hokkaido, Japan","institution_ids":["https://openalex.org/I205349734"]},{"raw_affiliation_string":"Statistics Discipline, Khulna University, Sher-E-Bangla Road, Khulna 9208, Bangladesh","institution_ids":["https://openalex.org/I124386471"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5035831093","display_name":"Yuta Mizuno","orcid":"https://orcid.org/0000-0002-5870-4217"},"institutions":[{"id":"https://openalex.org/I205349734","display_name":"Hokkaido University","ror":"https://ror.org/02e16g702","country_code":"JP","type":"education","lineage":["https://openalex.org/I205349734"]}],"countries":["JP"],"is_corresponding":true,"raw_author_name":"Yuta Mizuno","raw_affiliation_strings":["Graduate School of Chemical Sciences and Engineering, Hokkaido University, Kita 13, Nishi 8, Kita-ku, Sapporo 060-8628, Hokkaido, Japan","Institute for Chemical Reaction Design and Discovery, Hokkaido University, Kita 21, Nishi 10, Kita-ku, Sapporo 001-0021, Hokkaido, Japan","Research Institute for Electronic Science, Hokkaido University, Kita 20, Nishi 10, Kita-ku, Sapporo 001-0020, Hokkaido, Japan"],"affiliations":[{"raw_affiliation_string":"Graduate School of Chemical Sciences and Engineering, Hokkaido University, Kita 13, Nishi 8, Kita-ku, Sapporo 060-8628, Hokkaido, Japan","institution_ids":["https://openalex.org/I205349734"]},{"raw_affiliation_string":"Institute for Chemical Reaction Design and Discovery, Hokkaido University, Kita 21, Nishi 10, Kita-ku, Sapporo 001-0021, Hokkaido, Japan","institution_ids":["https://openalex.org/I205349734"]},{"raw_affiliation_string":"Research Institute for Electronic Science, Hokkaido University, Kita 20, Nishi 10, Kita-ku, Sapporo 001-0020, Hokkaido, Japan","institution_ids":["https://openalex.org/I205349734"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5083481852","display_name":"Seiji Akiyama","orcid":"https://orcid.org/0000-0002-7715-4206"},"institutions":[{"id":"https://openalex.org/I205349734","display_name":"Hokkaido University","ror":"https://ror.org/02e16g702","country_code":"JP","type":"education","lineage":["https://openalex.org/I205349734"]}],"countries":["JP"],"is_corresponding":true,"raw_author_name":"Seiji Akiyama","raw_affiliation_strings":["ERATO Maeda Artificial Intelligence for Chemical Reaction Design and Discovery Project, Hokkaido University, Kita 21, Nishi 10, Kita-ku, Sapporo 001-0021, Hokkaido, Japan","Institute for Chemical Reaction Design and Discovery, Hokkaido University, Kita 21, Nishi 10, Kita-ku, Sapporo 001-0021, Hokkaido, Japan"],"affiliations":[{"raw_affiliation_string":"ERATO Maeda Artificial Intelligence for Chemical Reaction Design and Discovery Project, Hokkaido University, Kita 21, Nishi 10, Kita-ku, Sapporo 001-0021, Hokkaido, Japan","institution_ids":["https://openalex.org/I205349734"]},{"raw_affiliation_string":"Institute for Chemical Reaction Design and Discovery, Hokkaido University, Kita 21, Nishi 10, Kita-ku, Sapporo 001-0021, Hokkaido, Japan","institution_ids":["https://openalex.org/I205349734"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5011928915","display_name":"Yuuya Nagata","orcid":"https://orcid.org/0000-0001-5926-5845"},"institutions":[{"id":"https://openalex.org/I205349734","display_name":"Hokkaido University","ror":"https://ror.org/02e16g702","country_code":"JP","type":"education","lineage":["https://openalex.org/I205349734"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Yuuya Nagata","raw_affiliation_strings":["ERATO Maeda Artificial Intelligence for Chemical Reaction Design and Discovery Project, Hokkaido University, Kita 21, Nishi 10, Kita-ku, Sapporo 001-0021, Hokkaido, Japan","Institute for Chemical Reaction Design and Discovery, Hokkaido University, Kita 21, Nishi 10, Kita-ku, Sapporo 001-0021, Hokkaido, Japan"],"affiliations":[{"raw_affiliation_string":"ERATO Maeda Artificial Intelligence for Chemical Reaction Design and Discovery Project, Hokkaido University, Kita 21, Nishi 10, Kita-ku, Sapporo 001-0021, Hokkaido, Japan","institution_ids":["https://openalex.org/I205349734"]},{"raw_affiliation_string":"Institute for Chemical Reaction Design and Discovery, Hokkaido University, Kita 21, Nishi 10, Kita-ku, Sapporo 001-0021, Hokkaido, Japan","institution_ids":["https://openalex.org/I205349734"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5066336593","display_name":"Tamiki Komatsuzaki","orcid":"https://orcid.org/0000-0001-7175-8474"},"institutions":[{"id":"https://openalex.org/I205349734","display_name":"Hokkaido University","ror":"https://ror.org/02e16g702","country_code":"JP","type":"education","lineage":["https://openalex.org/I205349734"]},{"id":"https://openalex.org/I98285908","display_name":"The University of Osaka","ror":"https://ror.org/035t8zc32","country_code":"JP","type":"education","lineage":["https://openalex.org/I98285908"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Tamiki Komatsuzaki","raw_affiliation_strings":["Graduate School of Chemical Sciences and Engineering, Hokkaido University, Kita 13, Nishi 8, Kita-ku, Sapporo 060-8628, Hokkaido, Japan","Institute for Chemical Reaction Design and Discovery, Hokkaido University, Kita 21, Nishi 10, Kita-ku, Sapporo 001-0021, Hokkaido, Japan","Research Institute for Electronic Science, Hokkaido University, Kita 20, Nishi 10, Kita-ku, Sapporo 001-0020, Hokkaido, Japan","SANKEN, Osaka University, 8-1 Mihogaoka, Osaka 567-0047, Ibaraki, Japan"],"affiliations":[{"raw_affiliation_string":"Graduate School of Chemical Sciences and Engineering, Hokkaido University, Kita 13, Nishi 8, Kita-ku, Sapporo 060-8628, Hokkaido, Japan","institution_ids":["https://openalex.org/I205349734"]},{"raw_affiliation_string":"Institute for Chemical Reaction Design and Discovery, Hokkaido University, Kita 21, Nishi 10, Kita-ku, Sapporo 001-0021, Hokkaido, Japan","institution_ids":["https://openalex.org/I205349734"]},{"raw_affiliation_string":"Research Institute for Electronic Science, Hokkaido University, Kita 20, Nishi 10, Kita-ku, Sapporo 001-0020, Hokkaido, Japan","institution_ids":["https://openalex.org/I205349734"]},{"raw_affiliation_string":"SANKEN, Osaka University, 8-1 Mihogaoka, Osaka 567-0047, Ibaraki, Japan","institution_ids":["https://openalex.org/I98285908"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5035831093","https://openalex.org/A5083481852"],"corresponding_institution_ids":["https://openalex.org/I205349734"],"apc_list":null,"apc_paid":null,"fwci":2.2948,"has_fulltext":true,"cited_by_count":1,"citation_normalized_percentile":{"value":0.87523998,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":91,"max":95},"biblio":{"volume":"65","issue":"4","first_page":"1901","last_page":"1910"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10682","display_name":"Quantum Computing Algorithms and Architecture","score":0.9994999766349792,"subfield":{"id":"https://openalex.org/subfields/1702","display_name":"Artificial Intelligence"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10682","display_name":"Quantum Computing Algorithms and Architecture","score":0.9994999766349792,"subfield":{"id":"https://openalex.org/subfields/1702","display_name":"Artificial Intelligence"},"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/T11948","display_name":"Machine Learning in Materials Science","score":0.9950000047683716,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T12002","display_name":"Computability, Logic, AI Algorithms","score":0.9934999942779541,"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/enumeration","display_name":"Enumeration","score":0.8974251747131348},{"id":"https://openalex.org/keywords/atom","display_name":"Atom (system on chip)","score":0.7560849189758301},{"id":"https://openalex.org/keywords/ising-model","display_name":"Ising model","score":0.6891528367996216},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.44089755415916443},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.3701631426811218},{"id":"https://openalex.org/keywords/combinatorics","display_name":"Combinatorics","score":0.3542966842651367},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.3475494384765625},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.3345605731010437},{"id":"https://openalex.org/keywords/computational-science","display_name":"Computational science","score":0.3345261812210083},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.3202800154685974},{"id":"https://openalex.org/keywords/parallel-computing","display_name":"Parallel computing","score":0.17987003922462463}],"concepts":[{"id":"https://openalex.org/C156340839","wikidata":"https://www.wikidata.org/wiki/Q2704791","display_name":"Enumeration","level":2,"score":0.8974251747131348},{"id":"https://openalex.org/C58312451","wikidata":"https://www.wikidata.org/wiki/Q4817200","display_name":"Atom (system on chip)","level":2,"score":0.7560849189758301},{"id":"https://openalex.org/C51329190","wikidata":"https://www.wikidata.org/wiki/Q1076349","display_name":"Ising model","level":2,"score":0.6891528367996216},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.44089755415916443},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.3701631426811218},{"id":"https://openalex.org/C114614502","wikidata":"https://www.wikidata.org/wiki/Q76592","display_name":"Combinatorics","level":1,"score":0.3542966842651367},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.3475494384765625},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3345605731010437},{"id":"https://openalex.org/C459310","wikidata":"https://www.wikidata.org/wiki/Q117801","display_name":"Computational science","level":1,"score":0.3345261812210083},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.3202800154685974},{"id":"https://openalex.org/C173608175","wikidata":"https://www.wikidata.org/wiki/Q232661","display_name":"Parallel computing","level":1,"score":0.17987003922462463}],"mesh":[{"descriptor_ui":"D000080911","descriptor_name":"Cheminformatics","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D000080911","descriptor_name":"Cheminformatics","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D000080911","descriptor_name":"Cheminformatics","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D000080911","descriptor_name":"Cheminformatics","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D000080911","descriptor_name":"Cheminformatics","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D000080911","descriptor_name":"Cheminformatics","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":3,"locations":[{"id":"doi:10.1021/acs.jcim.4c01871","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c01871","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:39893651","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/39893651","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of chemical information and modeling","raw_type":null},{"id":"pmh:oai:pubmedcentral.nih.gov:11863377","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/11863377","pdf_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC11863377/pdf/ci4c01871.pdf","source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Chem Inf Model","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1021/acs.jcim.4c01871","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c01871","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G318211480","display_name":null,"funder_award_id":"JPMJSP2119","funder_id":"https://openalex.org/F259686030","funder_display_name":"Support for Pioneering Research Initiated by the Next Generation"},{"id":"https://openalex.org/G5557300207","display_name":null,"funder_award_id":"JP23H03806","funder_id":"https://openalex.org/F4320334764","funder_display_name":"Japan Society for the Promotion of Science"},{"id":"https://openalex.org/G8999147504","display_name":null,"funder_award_id":"JPMJPR2018","funder_id":"https://openalex.org/F4320338111","funder_display_name":"Precursory Research for Embryonic Science and Technology"}],"funders":[{"id":"https://openalex.org/F259686030","display_name":"Support for Pioneering Research Initiated by the Next Generation","ror":null},{"id":"https://openalex.org/F4320334764","display_name":"Japan Society for the Promotion of Science","ror":"https://ror.org/00hhkn466"},{"id":"https://openalex.org/F4320338111","display_name":"Precursory Research for Embryonic Science and Technology","ror":null}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":58,"referenced_works":["https://openalex.org/W1597286183","https://openalex.org/W1964189732","https://openalex.org/W1968971683","https://openalex.org/W1970642647","https://openalex.org/W1982870104","https://openalex.org/W1983624953","https://openalex.org/W1999619962","https://openalex.org/W2002261101","https://openalex.org/W2002528196","https://openalex.org/W2002727413","https://openalex.org/W2011784502","https://openalex.org/W2020996919","https://openalex.org/W2024060531","https://openalex.org/W2024860775","https://openalex.org/W2026320281","https://openalex.org/W2039122980","https://openalex.org/W2044301256","https://openalex.org/W2059627412","https://openalex.org/W2061892036","https://openalex.org/W2064535969","https://openalex.org/W2077440882","https://openalex.org/W2082403159","https://openalex.org/W2084406490","https://openalex.org/W2087249639","https://openalex.org/W2090486360","https://openalex.org/W2094753028","https://openalex.org/W2103626206","https://openalex.org/W2112246162","https://openalex.org/W2116007667","https://openalex.org/W2128084896","https://openalex.org/W2147580846","https://openalex.org/W2160429376","https://openalex.org/W2204350432","https://openalex.org/W2206169545","https://openalex.org/W2210189745","https://openalex.org/W2540880742","https://openalex.org/W2631064465","https://openalex.org/W2799620402","https://openalex.org/W2902145475","https://openalex.org/W2929387033","https://openalex.org/W2958339331","https://openalex.org/W2963637094","https://openalex.org/W3013341397","https://openalex.org/W3016094826","https://openalex.org/W3027230117","https://openalex.org/W3036578548","https://openalex.org/W3099459562","https://openalex.org/W3124917080","https://openalex.org/W3146384714","https://openalex.org/W3208007731","https://openalex.org/W3215020812","https://openalex.org/W4225417080","https://openalex.org/W4255825300","https://openalex.org/W4283836015","https://openalex.org/W4360606529","https://openalex.org/W4391313071","https://openalex.org/W4392752197","https://openalex.org/W4405032636"],"related_works":["https://openalex.org/W108845024","https://openalex.org/W2406961474","https://openalex.org/W4300125793","https://openalex.org/W2578985712","https://openalex.org/W2952598754","https://openalex.org/W3042106073","https://openalex.org/W2143566611","https://openalex.org/W4255387243","https://openalex.org/W1979989913","https://openalex.org/W758601826"],"abstract_inverted_index":{"Chemical":[0],"reactions":[1,74],"are":[2],"regarded":[3],"as":[4],"transformations":[5],"of":[6,12,45,89,118,175,236,259],"chemical":[7,51,218],"structures,":[8],"and":[9,47,92,121],"the":[10,16,23,43,86,90,93,116,124,128,133,183,199,231,257],"question":[11],"which":[13,20,109,246,268],"atoms":[14,21,44],"in":[15,22,49,61,95,155,173,189,206,234],"reactants":[17,46],"correspond":[18],"to":[19,85,181,229],"products":[24,48],"has":[25,148],"attracted":[26],"chemists":[27],"for":[28,70,152,203,221],"a":[29,36,50,58,76,81,105,144,207],"long":[30],"time.":[31,192],"Atom-to-atom":[32],"mapping":[33],"(AAM)":[34],"is":[35,269],"procedure":[37],"that":[38,114,147,163,264],"establishes":[39],"such":[40],"correspondence(s)":[41],"between":[42],"reaction.":[52,125],"Currently,":[53],"automatic":[54,68],"AAM":[55,69,107,184,195,201,214],"tools":[56],"play":[57],"pivotal":[59],"role":[60],"various":[62],"chemoinformatics":[63],"tasks.":[64],"However,":[65],"achieving":[66],"accurate":[67],"complex":[71],"or":[72,239],"unknown":[73],"within":[75],"reasonable":[77],"computation":[78,176],"time":[79],"remains":[80],"significant":[82,150],"challenge":[83],"due":[84],"combinatorial":[87,134,158,170],"nature":[88],"problem":[91,185],"difficulty":[94],"applying":[96],"appropriate":[97],"reaction":[98,187],"rules.":[99],"In":[100,211],"this":[101],"study,":[102],"we":[103,140],"propose":[104],"rule-free":[106],"algorithm,":[108],"enumerates":[110],"all":[111,204,261],"atom-to-atom":[112],"correspondences":[113,263],"minimize":[115,265],"number":[117],"bond":[119,138,237,266],"cleavages":[120],"formations":[122],"during":[123],"To":[126],"reduce":[127],"computational":[129],"burden":[130],"associated":[131],"with":[132],"optimization":[135,159,171],"(i.e.,":[136],"minimizing":[137],"changes),":[139],"introduce":[141],"Ising":[142,165],"computing,":[143],"computing":[145,166],"paradigm":[146],"gained":[149],"attention":[151],"its":[153],"efficiency":[154],"solving":[156],"hard":[157],"problems.":[160,223],"We":[161],"found":[162,198],"our":[164,194,273],"framework":[167],"outperforms":[168],"conventional":[169,213],"algorithms":[172,215,226],"terms":[174,235],"times,":[177],"making":[178],"it":[179],"feasible":[180],"solve":[182],"without":[186],"rules":[188],"an":[190],"acceptable":[191],"Furthermore,":[193],"algorithm":[196],"successfully":[197],"correct":[200],"solution":[202,233],"problems":[205],"benchmark":[208],"data":[209],"set.":[210],"contrast,":[212],"based":[216],"on":[217],"heuristics":[219],"failed":[220,228],"several":[222],"Specifically,":[224],"these":[225],"either":[227],"find":[230],"optimal":[232,244,251,262],"changes,":[238,267],"they":[240],"identified":[241],"only":[242],"one":[243],"solution,":[245],"was":[247],"incorrect":[248],"when":[249],"multiple":[250],"solutions":[252],"exist.":[253],"These":[254],"results":[255],"emphasize":[256],"importance":[258],"enumerating":[260],"effectively":[270],"achieved":[271],"by":[272],"Ising-computing":[274],"framework.":[275]},"counts_by_year":[{"year":2025,"cited_by_count":1}],"updated_date":"2026-04-14T08:04:32.555800","created_date":"2025-10-10T00:00:00"}
