{"id":"https://openalex.org/W7127069210","doi":"https://doi.org/10.1021/acs.jcim.5c02902","title":"Adaptive Transition-State Refinement with Learned Equilibrium Flows","display_name":"Adaptive Transition-State Refinement with Learned Equilibrium Flows","publication_year":2026,"publication_date":"2026-02-02","ids":{"openalex":"https://openalex.org/W7127069210","doi":"https://doi.org/10.1021/acs.jcim.5c02902","pmid":"https://pubmed.ncbi.nlm.nih.gov/41627898"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.5c02902","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c02902","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.5c02902","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5092920905","display_name":"Samir Darouich","orcid":"https://orcid.org/0009-0005-1229-0038"},"institutions":[{"id":"https://openalex.org/I100066346","display_name":"University of Stuttgart","ror":"https://ror.org/04vnq7t77","country_code":"DE","type":"education","lineage":["https://openalex.org/I100066346"]},{"id":"https://openalex.org/I4210112966","display_name":"Instituto de F\u00edsica Te\u00f3rica","ror":"https://ror.org/022r8mj40","country_code":"ES","type":"facility","lineage":["https://openalex.org/I134820265","https://openalex.org/I4210112966","https://openalex.org/I63634437"]}],"countries":["DE","ES"],"is_corresponding":false,"raw_author_name":"Samir Darouich","raw_affiliation_strings":["Institute for Artificial Intelligence","Institute for Theoretical Chemistry","University of Stuttgart"],"raw_orcid":"https://orcid.org/0009-0005-1229-0038","affiliations":[{"raw_affiliation_string":"Institute for Artificial Intelligence","institution_ids":[]},{"raw_affiliation_string":"Institute for Theoretical Chemistry","institution_ids":["https://openalex.org/I4210112966"]},{"raw_affiliation_string":"University of Stuttgart","institution_ids":["https://openalex.org/I100066346"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5123351540","display_name":"Vinh Tong","orcid":null},"institutions":[{"id":"https://openalex.org/I100066346","display_name":"University of Stuttgart","ror":"https://ror.org/04vnq7t77","country_code":"DE","type":"education","lineage":["https://openalex.org/I100066346"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Vinh Tong","raw_affiliation_strings":["Institute for Artificial Intelligence","University of Stuttgart"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute for Artificial Intelligence","institution_ids":[]},{"raw_affiliation_string":"University of Stuttgart","institution_ids":["https://openalex.org/I100066346"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5124782017","display_name":"Tanja Bien","orcid":null},"institutions":[{"id":"https://openalex.org/I100066346","display_name":"University of Stuttgart","ror":"https://ror.org/04vnq7t77","country_code":"DE","type":"education","lineage":["https://openalex.org/I100066346"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Tanja Bien","raw_affiliation_strings":["Institute for Artificial Intelligence","University of Stuttgart"],"raw_orcid":"https://orcid.org/0000-0003-0463-5903","affiliations":[{"raw_affiliation_string":"Institute for Artificial Intelligence","institution_ids":[]},{"raw_affiliation_string":"University of Stuttgart","institution_ids":["https://openalex.org/I100066346"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5056979833","display_name":"Johannes K\u00e4stner","orcid":"https://orcid.org/0000-0001-6178-7669"},"institutions":[{"id":"https://openalex.org/I100066346","display_name":"University of Stuttgart","ror":"https://ror.org/04vnq7t77","country_code":"DE","type":"education","lineage":["https://openalex.org/I100066346"]},{"id":"https://openalex.org/I4210112966","display_name":"Instituto de F\u00edsica Te\u00f3rica","ror":"https://ror.org/022r8mj40","country_code":"ES","type":"facility","lineage":["https://openalex.org/I134820265","https://openalex.org/I4210112966","https://openalex.org/I63634437"]}],"countries":["DE","ES"],"is_corresponding":true,"raw_author_name":"Johannes K\u00e4stner","raw_affiliation_strings":["Institute for Theoretical Chemistry","University of Stuttgart"],"raw_orcid":"https://orcid.org/0000-0001-6178-7669","affiliations":[{"raw_affiliation_string":"Institute for Theoretical Chemistry","institution_ids":["https://openalex.org/I4210112966"]},{"raw_affiliation_string":"University of Stuttgart","institution_ids":["https://openalex.org/I100066346"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5031719069","display_name":"Mathias Niepert","orcid":"https://orcid.org/0000-0002-8401-3751"},"institutions":[{"id":"https://openalex.org/I100066346","display_name":"University of Stuttgart","ror":"https://ror.org/04vnq7t77","country_code":"DE","type":"education","lineage":["https://openalex.org/I100066346"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Mathias Niepert","raw_affiliation_strings":["Institute for Artificial Intelligence","University of Stuttgart"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute for Artificial Intelligence","institution_ids":[]},{"raw_affiliation_string":"University of Stuttgart","institution_ids":["https://openalex.org/I100066346"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5031719069","https://openalex.org/A5056979833"],"corresponding_institution_ids":["https://openalex.org/I100066346","https://openalex.org/I4210112966"],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.07725062,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"66","issue":"4","first_page":"2154","last_page":"2165"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9900000095367432,"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":0.9900000095367432,"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/T10682","display_name":"Quantum Computing Algorithms and Architecture","score":0.0015999999595806003,"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/T10211","display_name":"Computational Drug Discovery Methods","score":0.0010999999940395355,"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/quantum-chemical","display_name":"Quantum chemical","score":0.6452999711036682},{"id":"https://openalex.org/keywords/variety","display_name":"Variety (cybernetics)","score":0.5230000019073486},{"id":"https://openalex.org/keywords/quantum","display_name":"Quantum","score":0.5142999887466431},{"id":"https://openalex.org/keywords/quality","display_name":"Quality (philosophy)","score":0.4909000098705292},{"id":"https://openalex.org/keywords/mechanism","display_name":"Mechanism (biology)","score":0.41589999198913574},{"id":"https://openalex.org/keywords/generative-grammar","display_name":"Generative grammar","score":0.38370001316070557},{"id":"https://openalex.org/keywords/generative-model","display_name":"Generative model","score":0.303600013256073}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6644999980926514},{"id":"https://openalex.org/C2991951333","wikidata":"https://www.wikidata.org/wiki/Q188403","display_name":"Quantum chemical","level":3,"score":0.6452999711036682},{"id":"https://openalex.org/C136197465","wikidata":"https://www.wikidata.org/wiki/Q1729295","display_name":"Variety (cybernetics)","level":2,"score":0.5230000019073486},{"id":"https://openalex.org/C84114770","wikidata":"https://www.wikidata.org/wiki/Q46344","display_name":"Quantum","level":2,"score":0.5142999887466431},{"id":"https://openalex.org/C2779530757","wikidata":"https://www.wikidata.org/wiki/Q1207505","display_name":"Quality (philosophy)","level":2,"score":0.4909000098705292},{"id":"https://openalex.org/C126255220","wikidata":"https://www.wikidata.org/wiki/Q141495","display_name":"Mathematical optimization","level":1,"score":0.4632999897003174},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.44130000472068787},{"id":"https://openalex.org/C89611455","wikidata":"https://www.wikidata.org/wiki/Q6804646","display_name":"Mechanism (biology)","level":2,"score":0.41589999198913574},{"id":"https://openalex.org/C39890363","wikidata":"https://www.wikidata.org/wiki/Q36108","display_name":"Generative grammar","level":2,"score":0.38370001316070557},{"id":"https://openalex.org/C167966045","wikidata":"https://www.wikidata.org/wiki/Q5532625","display_name":"Generative model","level":3,"score":0.303600013256073},{"id":"https://openalex.org/C124223222","wikidata":"https://www.wikidata.org/wiki/Q2281940","display_name":"Chemical process","level":2,"score":0.2962000072002411},{"id":"https://openalex.org/C167085575","wikidata":"https://www.wikidata.org/wiki/Q6803654","display_name":"Mean squared prediction error","level":2,"score":0.2904999852180481},{"id":"https://openalex.org/C122383733","wikidata":"https://www.wikidata.org/wiki/Q865920","display_name":"Approximation error","level":2,"score":0.2847999930381775},{"id":"https://openalex.org/C22994065","wikidata":"https://www.wikidata.org/wiki/Q188403","display_name":"Quantum chemistry","level":4,"score":0.26030001044273376},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.2567000091075897},{"id":"https://openalex.org/C2776542497","wikidata":"https://www.wikidata.org/wiki/Q5266672","display_name":"Development (topology)","level":2,"score":0.2563000023365021},{"id":"https://openalex.org/C28826006","wikidata":"https://www.wikidata.org/wiki/Q33521","display_name":"Applied mathematics","level":1,"score":0.25200000405311584}],"mesh":[{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000080486","descriptor_name":"Computational Chemistry","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D000080486","descriptor_name":"Computational Chemistry","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D000080486","descriptor_name":"Computational Chemistry","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D000080486","descriptor_name":"Computational Chemistry","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D000098842","descriptor_name":"Generative Artificial Intelligence","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000098842","descriptor_name":"Generative Artificial Intelligence","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000098842","descriptor_name":"Generative Artificial Intelligence","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000098842","descriptor_name":"Generative Artificial Intelligence","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","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":"D013816","descriptor_name":"Thermodynamics","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":"D013816","descriptor_name":"Thermodynamics","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":"D013816","descriptor_name":"Thermodynamics","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}],"locations_count":3,"locations":[{"id":"doi:10.1021/acs.jcim.5c02902","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c02902","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:41627898","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/41627898","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:12933717","is_oa":true,"landing_page_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC12933717/","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"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.5c02902","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c02902","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":[{"display_name":"Affordable and clean energy","id":"https://metadata.un.org/sdg/7","score":0.4618283808231354}],"awards":[{"id":"https://openalex.org/G204761792","display_name":null,"funder_award_id":"EXC 2120/1 \u2013 390831618","funder_id":"https://openalex.org/F4320320879","funder_display_name":"Deutsche Forschungsgemeinschaft"},{"id":"https://openalex.org/G402306430","display_name":null,"funder_award_id":"INST 40/575\u20101 FUGG","funder_id":"https://openalex.org/F4320320879","funder_display_name":"Deutsche Forschungsgemeinschaft"},{"id":"https://openalex.org/G63750647","display_name":null,"funder_award_id":"EXC 2075 \u2014 390740016","funder_id":"https://openalex.org/F4320320879","funder_display_name":"Deutsche Forschungsgemeinschaft"}],"funders":[{"id":"https://openalex.org/F4320320879","display_name":"Deutsche Forschungsgemeinschaft","ror":"https://ror.org/018mejw64"},{"id":"https://openalex.org/F4320321990","display_name":"Ministerium f\u00fcr Wissenschaft, Forschung und Kunst Baden-W\u00fcrttemberg","ror":"https://ror.org/01hc18p32"},{"id":"https://openalex.org/F4320337214","display_name":"Stuttgart Center for Simulation Science, Universit\u00e4t Stuttgart","ror":null}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":69,"referenced_works":["https://openalex.org/W1977822596","https://openalex.org/W2000798385","https://openalex.org/W2004751437","https://openalex.org/W2007663400","https://openalex.org/W2019350573","https://openalex.org/W2025396755","https://openalex.org/W2033169180","https://openalex.org/W2038281434","https://openalex.org/W2058363175","https://openalex.org/W2069127016","https://openalex.org/W2081159460","https://openalex.org/W2086513155","https://openalex.org/W2109455667","https://openalex.org/W2122427541","https://openalex.org/W2515090858","https://openalex.org/W2520095744","https://openalex.org/W2571886965","https://openalex.org/W2601081289","https://openalex.org/W2626057885","https://openalex.org/W2639728117","https://openalex.org/W2770447879","https://openalex.org/W2898206326","https://openalex.org/W2901155091","https://openalex.org/W2911997094","https://openalex.org/W2980969843","https://openalex.org/W3008606298","https://openalex.org/W3021539081","https://openalex.org/W3035559885","https://openalex.org/W3045352698","https://openalex.org/W3090876102","https://openalex.org/W3092617600","https://openalex.org/W3103339982","https://openalex.org/W3135942277","https://openalex.org/W3173507260","https://openalex.org/W3176131920","https://openalex.org/W3177590463","https://openalex.org/W3181257149","https://openalex.org/W4220694746","https://openalex.org/W4225269197","https://openalex.org/W4297676498","https://openalex.org/W4298125158","https://openalex.org/W4303647933","https://openalex.org/W4306721721","https://openalex.org/W4307285024","https://openalex.org/W4308917845","https://openalex.org/W4312119492","https://openalex.org/W4319050105","https://openalex.org/W4321611726","https://openalex.org/W4322733070","https://openalex.org/W4376632842","https://openalex.org/W4381713642","https://openalex.org/W4384914841","https://openalex.org/W4387560352","https://openalex.org/W4389778007","https://openalex.org/W4389786948","https://openalex.org/W4390640165","https://openalex.org/W4392553098","https://openalex.org/W4392822085","https://openalex.org/W4403382065","https://openalex.org/W4404565424","https://openalex.org/W4406556013","https://openalex.org/W4408448357","https://openalex.org/W4408778161","https://openalex.org/W4409729665","https://openalex.org/W4412373906","https://openalex.org/W4413191966","https://openalex.org/W4413758911","https://openalex.org/W4415402587","https://openalex.org/W4417094034"],"related_works":[],"abstract_inverted_index":{"High":[0],"Resolution":[1],"Image":[2],"Download":[3],"MS":[4],"PowerPoint":[5],"Slide":[6],"Identifying":[7],"transition":[8],"states":[9,35],"(TSs),":[10],"the":[11,39,58,110,119,143,181],"high-energy":[12],"configurations":[13],"that":[14,56],"molecules":[15],"pass":[16],"through":[17],"during":[18],"chemical":[19,27],"reactions,":[20],"is":[21],"essential":[22],"for":[23,63],"understanding":[24],"and":[25,31,81,90,117,152,170,179,187],"designing":[26],"processes.":[28],"However,":[29],"accurately":[30],"efficiently":[32],"identifying":[33],"these":[34],"remains":[36],"one":[37],"of":[38,60,74,146,161,183],"most":[40],"challenging":[41],"problems":[42],"in":[43,123],"computational":[44],"chemistry.":[45],"In":[46],"this":[47,172],"work,":[48],"we":[49],"introduce":[50],"a":[51,72,103,136,159],"new":[52,184],"generative":[53],"AI":[54],"approach":[55,108],"improves":[57],"quality":[59],"initial":[61],"guesses":[62,101],"TS":[64,100,165],"structures.":[65],"Our":[66],"method":[67,173],"can":[68],"be":[69],"combined":[70],"with":[71],"variety":[73],"existing":[75],"techniques,":[76],"including":[77],"both":[78],"machine-learning":[79,105],"models":[80],"fast,":[82],"approximate":[83],"quantum":[84,156],"methods,":[85],"to":[86,94,99,114,127],"refine":[87],"their":[88],"predictions":[89],"bring":[91],"them":[92],"closer":[93],"chemically":[95],"accurate":[96],"results.":[97],"Applied":[98],"from":[102,135],"state-of-the-art":[104],"model,":[106],"our":[107],"reduces":[109],"median":[111,120],"structural":[112],"error":[113,122],"0.077":[115],"\u00c5":[116],"lowers":[118],"absolute":[121],"reaction":[124,176],"barrier":[125],"heights":[126],"0.40":[128],"kcal":[129],"mol":[130],"\u20131":[131],".":[132],"When":[133],"starting":[134],"widely":[137],"used":[138],"tight-binding":[139],"approximation,":[140],"it":[141],"increases":[142],"success":[144],"rate":[145],"locating":[147],"valid":[148],"TSs":[149],"by":[150,158],"41%":[151],"speeds":[153],"up":[154],"high-level":[155],"optimization":[157],"factor":[160],"3.":[162],"By":[163],"making":[164],"searches":[166],"more":[167],"accurate,":[168],"robust,":[169],"efficient,":[171],"could":[174],"accelerate":[175],"mechanism":[177],"discovery":[178],"support":[180],"development":[182],"materials,":[185],"catalysts,":[186],"pharmaceuticals.":[188]},"counts_by_year":[],"updated_date":"2026-08-01T09:00:35.917206","created_date":"2026-02-03T00:00:00"}