{"id":"https://openalex.org/W4407782909","doi":"https://doi.org/10.1021/acs.jcim.4c01714","title":"Transition State Searching Accelerated by Neural Network Potential","display_name":"Transition State Searching Accelerated by Neural Network Potential","publication_year":2025,"publication_date":"2025-02-20","ids":{"openalex":"https://openalex.org/W4407782909","doi":"https://doi.org/10.1021/acs.jcim.4c01714","pmid":"https://pubmed.ncbi.nlm.nih.gov/39977623"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.4c01714","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c01714","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":null,"license_id":null,"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":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5092044746","display_name":"Bowen Li","orcid":"https://orcid.org/0009-0003-8928-5195"},"institutions":[{"id":"https://openalex.org/I66867065","display_name":"East China Normal University","ror":"https://ror.org/02n96ep67","country_code":"CN","type":"education","lineage":["https://openalex.org/I66867065"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Bowen Li","raw_affiliation_strings":["Shanghai Engineering Research Center of Molecular Therapeutics & New Drug Development, School of Chemistry and Molecular Engineering, East China Normal University","Shanghai Engineering Research Center of Molecular Therapeutics & New Drug Development, School of Chemistry and Molecular Engineering, East China Normal University, Shanghai 200062, China"],"affiliations":[{"raw_affiliation_string":"Shanghai Engineering Research Center of Molecular Therapeutics & New Drug Development, School of Chemistry and Molecular Engineering, East China Normal University","institution_ids":["https://openalex.org/I66867065"]},{"raw_affiliation_string":"Shanghai Engineering Research Center of Molecular Therapeutics & New Drug Development, School of Chemistry and Molecular Engineering, East China Normal University, Shanghai 200062, China","institution_ids":["https://openalex.org/I66867065"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5084125380","display_name":"Jin Xiao","orcid":"https://orcid.org/0009-0005-1561-3488"},"institutions":[{"id":"https://openalex.org/I66867065","display_name":"East China Normal University","ror":"https://ror.org/02n96ep67","country_code":"CN","type":"education","lineage":["https://openalex.org/I66867065"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Jin Xiao","raw_affiliation_strings":["Shanghai Engineering Research Center of Molecular Therapeutics & New Drug Development, School of Chemistry and Molecular Engineering, East China Normal University","Shanghai Engineering Research Center of Molecular Therapeutics & New Drug Development, School of Chemistry and Molecular Engineering, East China Normal University, Shanghai 200062, China"],"affiliations":[{"raw_affiliation_string":"Shanghai Engineering Research Center of Molecular Therapeutics & New Drug Development, School of Chemistry and Molecular Engineering, East China Normal University","institution_ids":["https://openalex.org/I66867065"]},{"raw_affiliation_string":"Shanghai Engineering Research Center of Molecular Therapeutics & New Drug Development, School of Chemistry and Molecular Engineering, East China Normal University, Shanghai 200062, China","institution_ids":["https://openalex.org/I66867065"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5003473894","display_name":"Ya Gao","orcid":"https://orcid.org/0000-0002-4391-430X"},"institutions":[{"id":"https://openalex.org/I141962983","display_name":"Shanghai University of Engineering Science","ror":"https://ror.org/0557b9y08","country_code":"CN","type":"education","lineage":["https://openalex.org/I141962983"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Ya Gao","raw_affiliation_strings":["School of Mathematics, Physics and Statistics","Shanghai University of Engineering Science","School of Mathematics, Physics and Statistics, Shanghai University of Engineering Science, Shanghai 201620, China"],"affiliations":[{"raw_affiliation_string":"School of Mathematics, Physics and Statistics","institution_ids":[]},{"raw_affiliation_string":"Shanghai University of Engineering Science","institution_ids":["https://openalex.org/I141962983"]},{"raw_affiliation_string":"School of Mathematics, Physics and Statistics, Shanghai University of Engineering Science, Shanghai 201620, China","institution_ids":["https://openalex.org/I141962983"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5045389074","display_name":"John Z. H. Zhang","orcid":"https://orcid.org/0000-0003-4612-1863"},"institutions":[{"id":"https://openalex.org/I180726961","display_name":"Shenzhen University","ror":"https://ror.org/01vy4gh70","country_code":"CN","type":"education","lineage":["https://openalex.org/I180726961"]},{"id":"https://openalex.org/I258800397","display_name":"New York University Shanghai","ror":"https://ror.org/02vpsdb40","country_code":"CN","type":"education","lineage":["https://openalex.org/I258800397","https://openalex.org/I57206974"]},{"id":"https://openalex.org/I4210152380","display_name":"Shenzhen Technology University","ror":"https://ror.org/04qzpec27","country_code":"CN","type":"education","lineage":["https://openalex.org/I4210152380"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"John Z.H. Zhang","raw_affiliation_strings":["Faculty of Synthetic Biology","NYU-ECNU Center for Computational Chemistry at NYU Shanghai","Shenzhen University of Advanced Technology","Faculty of Synthetic Biology, Shenzhen University of Advanced Technology, Shenzhen 518055, China","NYU-ECNU Center for Computational Chemistry at NYU Shanghai, Shanghai 200062, China"],"affiliations":[{"raw_affiliation_string":"Faculty of Synthetic Biology","institution_ids":[]},{"raw_affiliation_string":"NYU-ECNU Center for Computational Chemistry at NYU Shanghai","institution_ids":["https://openalex.org/I258800397"]},{"raw_affiliation_string":"Shenzhen University of Advanced Technology","institution_ids":["https://openalex.org/I4210152380","https://openalex.org/I180726961"]},{"raw_affiliation_string":"Faculty of Synthetic Biology, Shenzhen University of Advanced Technology, Shenzhen 518055, China","institution_ids":["https://openalex.org/I4210152380","https://openalex.org/I180726961"]},{"raw_affiliation_string":"NYU-ECNU Center for Computational Chemistry at NYU Shanghai, Shanghai 200062, China","institution_ids":["https://openalex.org/I258800397"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5030251392","display_name":"Tong Zhu","orcid":"https://orcid.org/0000-0001-7472-3736"},"institutions":[{"id":"https://openalex.org/I180726961","display_name":"Shenzhen University","ror":"https://ror.org/01vy4gh70","country_code":"CN","type":"education","lineage":["https://openalex.org/I180726961"]},{"id":"https://openalex.org/I258800397","display_name":"New York University Shanghai","ror":"https://ror.org/02vpsdb40","country_code":"CN","type":"education","lineage":["https://openalex.org/I258800397","https://openalex.org/I57206974"]},{"id":"https://openalex.org/I4210152380","display_name":"Shenzhen Technology University","ror":"https://ror.org/04qzpec27","country_code":"CN","type":"education","lineage":["https://openalex.org/I4210152380"]},{"id":"https://openalex.org/I66867065","display_name":"East China Normal University","ror":"https://ror.org/02n96ep67","country_code":"CN","type":"education","lineage":["https://openalex.org/I66867065"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Tong Zhu","raw_affiliation_strings":["Faculty of Synthetic Biology","NYU-ECNU Center for Computational Chemistry at NYU Shanghai","Shanghai Engineering Research Center of Molecular Therapeutics & New Drug Development, School of Chemistry and Molecular Engineering, East China Normal University","Shanghai Innovation Institute","Shenzhen University of Advanced Technology","Faculty of Synthetic Biology, Shenzhen University of Advanced Technology, Shenzhen 518055, China","NYU-ECNU Center for Computational Chemistry at NYU Shanghai, Shanghai 200062, China","Shanghai Engineering Research Center of Molecular Therapeutics & New Drug Development, School of Chemistry and Molecular Engineering, East China Normal University, Shanghai 200062, China","Shanghai Innovation Institute, Shanghai 200003, China"],"affiliations":[{"raw_affiliation_string":"Faculty of Synthetic Biology","institution_ids":[]},{"raw_affiliation_string":"NYU-ECNU Center for Computational Chemistry at NYU Shanghai","institution_ids":["https://openalex.org/I258800397"]},{"raw_affiliation_string":"Shanghai Engineering Research Center of Molecular Therapeutics & New Drug Development, School of Chemistry and Molecular Engineering, East China Normal University","institution_ids":["https://openalex.org/I66867065"]},{"raw_affiliation_string":"Shanghai Innovation Institute","institution_ids":[]},{"raw_affiliation_string":"Shenzhen University of Advanced Technology","institution_ids":["https://openalex.org/I4210152380","https://openalex.org/I180726961"]},{"raw_affiliation_string":"Faculty of Synthetic Biology, Shenzhen University of Advanced Technology, Shenzhen 518055, China","institution_ids":["https://openalex.org/I4210152380","https://openalex.org/I180726961"]},{"raw_affiliation_string":"NYU-ECNU Center for Computational Chemistry at NYU Shanghai, Shanghai 200062, China","institution_ids":["https://openalex.org/I258800397"]},{"raw_affiliation_string":"Shanghai Engineering Research Center of Molecular Therapeutics & New Drug Development, School of Chemistry and Molecular Engineering, East China Normal University, Shanghai 200062, China","institution_ids":["https://openalex.org/I66867065"]},{"raw_affiliation_string":"Shanghai Innovation Institute, Shanghai 200003, China","institution_ids":[]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5030251392"],"corresponding_institution_ids":["https://openalex.org/I180726961","https://openalex.org/I258800397","https://openalex.org/I4210152380","https://openalex.org/I66867065"],"apc_list":null,"apc_paid":null,"fwci":3.9456,"has_fulltext":false,"cited_by_count":8,"citation_normalized_percentile":{"value":0.93665653,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":98,"max":100},"biblio":{"volume":"65","issue":"5","first_page":"2297","last_page":"2303"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9853000044822693,"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"}},"topics":[{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9853000044822693,"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/T11825","display_name":"Catalysis and Oxidation Reactions","score":0.9373000264167786,"subfield":{"id":"https://openalex.org/subfields/1503","display_name":"Catalysis"},"field":{"id":"https://openalex.org/fields/15","display_name":"Chemical Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10320","display_name":"Neural Networks and Applications","score":0.9362000226974487,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/state","display_name":"State (computer science)","score":0.6036689877510071},{"id":"https://openalex.org/keywords/transition","display_name":"Transition (genetics)","score":0.5931661128997803},{"id":"https://openalex.org/keywords/artificial-neural-network","display_name":"Artificial neural network","score":0.5871340036392212},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.48037654161453247},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.36326342821121216},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.25778478384017944},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.11217600107192993}],"concepts":[{"id":"https://openalex.org/C48103436","wikidata":"https://www.wikidata.org/wiki/Q599031","display_name":"State (computer science)","level":2,"score":0.6036689877510071},{"id":"https://openalex.org/C194232998","wikidata":"https://www.wikidata.org/wiki/Q1606712","display_name":"Transition (genetics)","level":3,"score":0.5931661128997803},{"id":"https://openalex.org/C50644808","wikidata":"https://www.wikidata.org/wiki/Q192776","display_name":"Artificial neural network","level":2,"score":0.5871340036392212},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.48037654161453247},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.36326342821121216},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.25778478384017944},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.11217600107192993},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.0}],"mesh":[{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.4c01714","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c01714","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":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:39977623","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/39977623","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}],"best_oa_location":null,"sustainable_development_goals":[{"display_name":"Climate action","score":0.550000011920929,"id":"https://metadata.un.org/sdg/13"}],"awards":[{"id":"https://openalex.org/G390122649","display_name":null,"funder_award_id":"2023YFF1204903","funder_id":"https://openalex.org/F4320335777","funder_display_name":"National Key Research and Development Program of China"},{"id":"https://openalex.org/G5098571604","display_name":null,"funder_award_id":"22373065","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G5501201952","display_name":null,"funder_award_id":"22173032","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G6077635202","display_name":null,"funder_award_id":"22222303","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"}],"funders":[{"id":"https://openalex.org/F4320321001","display_name":"National Natural Science Foundation of China","ror":"https://ror.org/01h0zpd94"},{"id":"https://openalex.org/F4320335777","display_name":"National Key Research and Development Program of China","ror":null}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":47,"referenced_works":["https://openalex.org/W1977178778","https://openalex.org/W1979348555","https://openalex.org/W1986614779","https://openalex.org/W1988675445","https://openalex.org/W1991029743","https://openalex.org/W1998299443","https://openalex.org/W2000798385","https://openalex.org/W2004751437","https://openalex.org/W2025396755","https://openalex.org/W2031430816","https://openalex.org/W2039948490","https://openalex.org/W2058363175","https://openalex.org/W2065251521","https://openalex.org/W2081159460","https://openalex.org/W2094797643","https://openalex.org/W2108806320","https://openalex.org/W2109455667","https://openalex.org/W2122427541","https://openalex.org/W2327831750","https://openalex.org/W2410276252","https://openalex.org/W2599634799","https://openalex.org/W2770447879","https://openalex.org/W2911997094","https://openalex.org/W2968558338","https://openalex.org/W2994700776","https://openalex.org/W3006005697","https://openalex.org/W3092617600","https://openalex.org/W3103339982","https://openalex.org/W3103689700","https://openalex.org/W3132189756","https://openalex.org/W3149644388","https://openalex.org/W3173107846","https://openalex.org/W3173507260","https://openalex.org/W3177590463","https://openalex.org/W3183931249","https://openalex.org/W3186704184","https://openalex.org/W4225405705","https://openalex.org/W4226210648","https://openalex.org/W4308917845","https://openalex.org/W4312119492","https://openalex.org/W4316507319","https://openalex.org/W4317582067","https://openalex.org/W4322733070","https://openalex.org/W4383313948","https://openalex.org/W4383995031","https://openalex.org/W4389786948","https://openalex.org/W4390640165"],"related_works":["https://openalex.org/W4391375266","https://openalex.org/W2899084033","https://openalex.org/W2748952813","https://openalex.org/W2390279801","https://openalex.org/W4391913857","https://openalex.org/W2358668433","https://openalex.org/W4396701345","https://openalex.org/W2376932109","https://openalex.org/W2001405890","https://openalex.org/W4396696052"],"abstract_inverted_index":{"Understanding":[0],"transition":[1,16,43,51,73,126,142],"states":[2,17,52,127],"is":[3,18],"pivotal":[4],"in":[5,80,88,128],"the":[6,22,42,61,91,94,108,111],"design":[7],"of":[8,27,93,107,141],"efficient":[9,135],"chemical":[10],"processes":[11],"and":[12,24,50,82,110],"catalysts.":[13],"However,":[14],"identifying":[15],"challenging":[19],"due":[20],"to":[21,40],"resource-intensive":[23],"iterative":[25],"nature":[26],"current":[28],"computational":[29],"methods.":[30],"This":[31,120],"study":[32],"integrates":[33],"neural":[34,47],"network":[35,48],"potentials":[36,49],"with":[37,60],"physical":[38],"models":[39],"enhance":[41],"state":[44,74,143],"prediction.":[45],"Different":[46],"locating":[53],"algorithms":[54],"are":[55],"benchmarked.":[56],"By":[57],"combining":[58],"NequIP":[59,100],"energy-weighted":[62],"Climbing":[63],"Image-Nudged":[64],"Elastic":[65],"Band":[66],"(EW-CI-NEB)":[67],"method,":[68],"we":[69],"achieved":[70],"highly":[71],"accurate":[72],"predictions,":[75],"significantly":[76,145],"surpassing":[77],"semiempirical":[78],"methods":[79],"accuracy":[81],"greatly":[83],"outpacing":[84],"density":[85],"functional":[86],"theory":[87],"efficiency.":[89],"Additionally,":[90],"transferability":[92],"model":[95,101],"was":[96,114],"evaluated":[97],"using":[98],"a":[99,104],"trained":[102],"on":[103],"refined":[105],"subset":[106],"dataset,":[109],"model's":[112],"performance":[113],"further":[115],"improved":[116],"through":[117],"active":[118],"learning.":[119],"method":[121],"can":[122],"directly":[123],"search":[124],"for":[125,137],"given":[129],"reactions":[130],"or":[131],"serve":[132],"as":[133],"an":[134],"tool":[136],"generating":[138],"initial":[139],"guesses":[140],"structures,":[144],"reducing":[146],"manual":[147],"effort.":[148]},"counts_by_year":[{"year":2026,"cited_by_count":3},{"year":2025,"cited_by_count":5}],"updated_date":"2026-04-09T08:11:56.329763","created_date":"2025-10-10T00:00:00"}
