{"id":"https://openalex.org/W7131426141","doi":"https://doi.org/10.48550/arxiv.2602.20232","title":"Coupled Cluster con M\u014dLe: Molecular Orbital Learning for Neural Wavefunctions","display_name":"Coupled Cluster con M\u014dLe: Molecular Orbital Learning for Neural Wavefunctions","publication_year":2026,"publication_date":"2026-02-23","ids":{"openalex":"https://openalex.org/W7131426141","doi":"https://doi.org/10.48550/arxiv.2602.20232"},"language":null,"primary_location":{"id":"doi:10.48550/arxiv.2602.20232","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2602.20232","pdf_url":null,"source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"article"},"type":"preprint","indexed_in":["datacite"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://doi.org/10.48550/arxiv.2602.20232","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5031162954","display_name":"Luca Thiede","orcid":"https://orcid.org/0000-0003-1202-6809"},"institutions":[],"countries":[],"is_corresponding":true,"raw_author_name":"Thiede, Luca","raw_affiliation_strings":[],"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5126815867","display_name":"Abdulrahman Aldossary","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Aldossary, Abdulrahman","raw_affiliation_strings":[],"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5126779757","display_name":"Andreas Burger","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Burger, Andreas","raw_affiliation_strings":[],"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5126813914","display_name":"Jorge Arturo Campos-Gonzalez-Angulo","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Campos-Gonzalez-Angulo, Jorge Arturo","raw_affiliation_strings":[],"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5126802064","display_name":"Ning Wang","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Wang, Ning","raw_affiliation_strings":[],"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5126831815","display_name":"Alexander Zook","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Zook, Alexander","raw_affiliation_strings":[],"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5088223494","display_name":"Melisa Alkan","orcid":"https://orcid.org/0000-0002-3110-2945"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Alkan, Melisa","raw_affiliation_strings":[],"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5126785354","display_name":"Kouhei Nakaji","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Nakaji, Kouhei","raw_affiliation_strings":[],"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5041559873","display_name":"Taylor L. Patti","orcid":"https://orcid.org/0000-0002-4242-6072"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Patti, Taylor Lee","raw_affiliation_strings":[],"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5090793041","display_name":"J\u00e9r\u00f4me F. Gonthier","orcid":"https://orcid.org/0000-0002-2933-4085"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Gonthier, J\u00e9r\u00f4me Florian","raw_affiliation_strings":[],"affiliations":[]},{"author_position":"middle","author":{"id":null,"display_name":"Vakili, Mohammad Ghazi","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Vakili, Mohammad Ghazi","raw_affiliation_strings":[],"affiliations":[]},{"author_position":"last","author":{"id":"https://openalex.org/A5126809066","display_name":"Al\u00e1n Aspuru-Guzik","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Aspuru-Guzik, Al\u00e1n","raw_affiliation_strings":[],"affiliations":[]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":12,"corresponding_author_ids":["https://openalex.org/A5031162954"],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":null,"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9801999926567078,"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":0.9801999926567078,"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/T10002","display_name":"Advanced Chemical Physics Studies","score":0.0031999999191612005,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T12044","display_name":"Advanced Physical and Chemical Molecular Interactions","score":0.001500000013038516,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/generalization","display_name":"Generalization","score":0.5824000239372253},{"id":"https://openalex.org/keywords/atomic-orbital","display_name":"Atomic orbital","score":0.5746999979019165},{"id":"https://openalex.org/keywords/complement","display_name":"Complement (music)","score":0.5666999816894531},{"id":"https://openalex.org/keywords/wave-function","display_name":"Wave function","score":0.5259000062942505},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.501800000667572},{"id":"https://openalex.org/keywords/molecular-orbital","display_name":"Molecular orbital","score":0.49399998784065247},{"id":"https://openalex.org/keywords/density-functional-theory","display_name":"Density functional theory","score":0.45750001072883606},{"id":"https://openalex.org/keywords/cluster","display_name":"Cluster (spacecraft)","score":0.4081000089645386}],"concepts":[{"id":"https://openalex.org/C177148314","wikidata":"https://www.wikidata.org/wiki/Q170084","display_name":"Generalization","level":2,"score":0.5824000239372253},{"id":"https://openalex.org/C189394030","wikidata":"https://www.wikidata.org/wiki/Q53860","display_name":"Atomic orbital","level":3,"score":0.5746999979019165},{"id":"https://openalex.org/C112313634","wikidata":"https://www.wikidata.org/wiki/Q7886648","display_name":"Complement (music)","level":5,"score":0.5666999816894531},{"id":"https://openalex.org/C113603373","wikidata":"https://www.wikidata.org/wiki/Q2362761","display_name":"Wave function","level":2,"score":0.5259000062942505},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.501800000667572},{"id":"https://openalex.org/C139358910","wikidata":"https://www.wikidata.org/wiki/Q725417","display_name":"Molecular orbital","level":3,"score":0.49399998784065247},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.47269999980926514},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.46389999985694885},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.45750001072883606},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.44909998774528503},{"id":"https://openalex.org/C164866538","wikidata":"https://www.wikidata.org/wiki/Q367351","display_name":"Cluster (spacecraft)","level":2,"score":0.4081000089645386},{"id":"https://openalex.org/C19637589","wikidata":"https://www.wikidata.org/wiki/Q1117940","display_name":"Coupled cluster","level":3,"score":0.39399999380111694},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.3869999945163727},{"id":"https://openalex.org/C105302883","wikidata":"https://www.wikidata.org/wiki/Q5477685","display_name":"Fragment molecular orbital","level":4,"score":0.38519999384880066},{"id":"https://openalex.org/C14036430","wikidata":"https://www.wikidata.org/wiki/Q3736076","display_name":"Function (biology)","level":2,"score":0.3783000111579895},{"id":"https://openalex.org/C83581075","wikidata":"https://www.wikidata.org/wiki/Q1361503","display_name":"Excitation","level":2,"score":0.374099999666214},{"id":"https://openalex.org/C84114770","wikidata":"https://www.wikidata.org/wiki/Q46344","display_name":"Quantum","level":2,"score":0.35899999737739563},{"id":"https://openalex.org/C2164484","wikidata":"https://www.wikidata.org/wiki/Q5170150","display_name":"Core (optical fiber)","level":2,"score":0.3116999864578247},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.3046000003814697},{"id":"https://openalex.org/C169903167","wikidata":"https://www.wikidata.org/wiki/Q3985153","display_name":"Test set","level":2,"score":0.2971999943256378},{"id":"https://openalex.org/C65956243","wikidata":"https://www.wikidata.org/wiki/Q2664086","display_name":"Basis set","level":3,"score":0.296999990940094},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.29010000824928284},{"id":"https://openalex.org/C86025842","wikidata":"https://www.wikidata.org/wiki/Q5358432","display_name":"Electronic structure","level":2,"score":0.2867000102996826},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.28529998660087585},{"id":"https://openalex.org/C171036898","wikidata":"https://www.wikidata.org/wiki/Q256355","display_name":"Equivariant map","level":2,"score":0.2818000018596649}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.48550/arxiv.2602.20232","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2602.20232","pdf_url":null,"source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":null,"is_accepted":false,"is_published":null,"raw_source_name":null,"raw_type":"article"}],"best_oa_location":{"id":"doi:10.48550/arxiv.2602.20232","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2602.20232","pdf_url":null,"source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"article"},"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":0,"referenced_works":[],"related_works":[],"abstract_inverted_index":{"Density":[0],"functional":[1],"theory":[2,25],"(DFT)":[3],"is":[4,17,26,46],"the":[5,27,49,56,71,89,93,138,150],"most":[6,28],"widely":[7],"used":[8],"method":[9,30],"for":[10,20,31,37,152],"calculating":[11],"molecular":[12,96,159],"properties;":[13],"however,":[14],"its":[15,63,109,134],"accuracy":[16,33],"often":[18],"insufficient":[19],"quantitative":[21],"predictions.":[22],"Coupled-cluster":[23],"(CC)":[24],"successful":[29],"achieving":[32],"beyond":[34],"DFT":[35],"and":[36,107,113,119,161],"predicting":[38],"properties":[39],"that":[40,82],"closely":[41],"align":[42],"with":[43],"experiment.":[44],"It":[45],"known":[47],"as":[48,98],"''gold":[50],"standard''":[51],"of":[52,60,104,140],"quantum":[53],"chemistry.":[54],"Unfortunately,":[55],"high":[57],"computational":[58],"cost":[59],"CC":[61,145],"limits":[62],"widespread":[64],"applicability.":[65],"In":[66],"this":[67],"work,":[68],"we":[69,131],"present":[70],"Molecular":[72],"Orbital":[73],"Learning":[74],"(M\u014dLe)":[75],"architecture,":[76],"an":[77],"equivariant":[78],"machine":[79],"learning":[80],"model":[81,106],"directly":[83],"predicts":[84],"CC's":[85],"core":[86],"mathematical":[87],"objects,":[88],"excitation":[90],"amplitudes,":[91],"from":[92],"mean-field":[94],"Hartree-Fock":[95],"orbitals":[97],"inputs.":[99],"We":[100],"test":[101],"various":[102],"aspects":[103],"our":[105],"demonstrate":[108],"remarkable":[110],"data":[111],"efficiency":[112],"out-of-distribution":[114],"generalization":[115],"to":[116,136,143,157],"larger":[117],"molecules":[118],"off-equilibrium":[120],"geometries,":[121],"despite":[122],"being":[123],"trained":[124],"only":[125],"on":[126],"small":[127],"equilibrium":[128],"geometries.":[129],"Finally,":[130],"also":[132],"examine":[133],"ability":[135],"reduce":[137],"number":[139],"cycles":[141],"required":[142],"converge":[144],"calculations.":[146],"M\u014dLe":[147],"can":[148],"set":[149],"foundations":[151],"high-accuracy":[153],"wavefunction-based":[154],"ML":[155],"architectures":[156],"accelerate":[158],"design":[160],"complement":[162],"force-field":[163],"approaches.":[164]},"counts_by_year":[],"updated_date":"2026-03-25T23:56:10.502304","created_date":"2026-02-26T00:00:00"}