{"id":"https://openalex.org/W4409318485","doi":"https://doi.org/10.1088/2632-2153/adcb88","title":"Retentive neural quantum states: efficient ans\u00e4tze for <i>ab initio</i> quantum chemistry","display_name":"Retentive neural quantum states: efficient ans\u00e4tze for <i>ab initio</i> quantum chemistry","publication_year":2025,"publication_date":"2025-04-10","ids":{"openalex":"https://openalex.org/W4409318485","doi":"https://doi.org/10.1088/2632-2153/adcb88"},"language":"en","primary_location":{"id":"doi:10.1088/2632-2153/adcb88","is_oa":true,"landing_page_url":"https://doi.org/10.1088/2632-2153/adcb88","pdf_url":null,"source":{"id":"https://openalex.org/S4210200687","display_name":"Machine Learning Science and Technology","issn_l":"2632-2153","issn":["2632-2153"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320083","host_organization_name":"IOP Publishing","host_organization_lineage":["https://openalex.org/P4310320083","https://openalex.org/P4310311669"],"host_organization_lineage_names":["IOP Publishing","Institute of Physics"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Machine Learning: Science and Technology","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://doi.org/10.1088/2632-2153/adcb88","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5070864494","display_name":"Oliver Knitter","orcid":"https://orcid.org/0000-0001-9163-943X"},"institutions":[{"id":"https://openalex.org/I26274970","display_name":"FX Palo Alto Laboratory","ror":"https://ror.org/05ef4zt88","country_code":"US","type":"facility","lineage":["https://openalex.org/I26274970"]},{"id":"https://openalex.org/I27837315","display_name":"University of Michigan","ror":"https://ror.org/00jmfr291","country_code":"US","type":"education","lineage":["https://openalex.org/I27837315"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Oliver Knitter","raw_affiliation_strings":["SandboxAQ, Palo Alto, CA, United States of America","University of Michigan, Ann Arbor, MI, United States of America"],"raw_orcid":"https://orcid.org/0000-0001-9163-943X","affiliations":[{"raw_affiliation_string":"SandboxAQ, Palo Alto, CA, United States of America","institution_ids":["https://openalex.org/I26274970"]},{"raw_affiliation_string":"University of Michigan, Ann Arbor, MI, United States of America","institution_ids":["https://openalex.org/I27837315"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5108047350","display_name":"Dan Zhao","orcid":"https://orcid.org/0000-0002-4427-2150"},"institutions":[{"id":"https://openalex.org/I26274970","display_name":"FX Palo Alto Laboratory","ror":"https://ror.org/05ef4zt88","country_code":"US","type":"facility","lineage":["https://openalex.org/I26274970"]},{"id":"https://openalex.org/I57206974","display_name":"New York University","ror":"https://ror.org/0190ak572","country_code":"US","type":"education","lineage":["https://openalex.org/I57206974"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Dan Zhao","raw_affiliation_strings":["New York University, New York, NY, United States of America","SandboxAQ, Palo Alto, CA, United States of America"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"New York University, New York, NY, United States of America","institution_ids":["https://openalex.org/I57206974"]},{"raw_affiliation_string":"SandboxAQ, Palo Alto, CA, United States of America","institution_ids":["https://openalex.org/I26274970"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5038193472","display_name":"James Stokes","orcid":"https://orcid.org/0000-0001-7467-6001"},"institutions":[{"id":"https://openalex.org/I27837315","display_name":"University of Michigan","ror":"https://ror.org/00jmfr291","country_code":"US","type":"education","lineage":["https://openalex.org/I27837315"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"James Stokes","raw_affiliation_strings":["University of Michigan, Ann Arbor, MI, United States of America"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"University of Michigan, Ann Arbor, MI, United States of America","institution_ids":["https://openalex.org/I27837315"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5020574706","display_name":"Martin Ganahl","orcid":null},"institutions":[{"id":"https://openalex.org/I26274970","display_name":"FX Palo Alto Laboratory","ror":"https://ror.org/05ef4zt88","country_code":"US","type":"facility","lineage":["https://openalex.org/I26274970"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Martin Ganahl","raw_affiliation_strings":["SandboxAQ, Palo Alto, CA, United States of America"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"SandboxAQ, Palo Alto, CA, United States of America","institution_ids":["https://openalex.org/I26274970"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5033284080","display_name":"Stefan Leichenauer","orcid":null},"institutions":[{"id":"https://openalex.org/I26274970","display_name":"FX Palo Alto Laboratory","ror":"https://ror.org/05ef4zt88","country_code":"US","type":"facility","lineage":["https://openalex.org/I26274970"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Stefan Leichenauer","raw_affiliation_strings":["SandboxAQ, Palo Alto, CA, United States of America"],"raw_orcid":"https://orcid.org/0009-0004-9701-1968","affiliations":[{"raw_affiliation_string":"SandboxAQ, Palo Alto, CA, United States of America","institution_ids":["https://openalex.org/I26274970"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5004708744","display_name":"Shravan Veerapaneni","orcid":"https://orcid.org/0000-0002-2294-7233"},"institutions":[{"id":"https://openalex.org/I27837315","display_name":"University of Michigan","ror":"https://ror.org/00jmfr291","country_code":"US","type":"education","lineage":["https://openalex.org/I27837315"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Shravan Veerapaneni","raw_affiliation_strings":["University of Michigan, Ann Arbor, MI, United States of America"],"raw_orcid":"https://orcid.org/0000-0002-2294-7233","affiliations":[{"raw_affiliation_string":"University of Michigan, Ann Arbor, MI, United States of America","institution_ids":["https://openalex.org/I27837315"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":6,"corresponding_author_ids":["https://openalex.org/A5070864494"],"corresponding_institution_ids":["https://openalex.org/I26274970","https://openalex.org/I27837315"],"apc_list":{"value":1600,"currency":"GBP","value_usd":1962},"apc_paid":{"value":1600,"currency":"GBP","value_usd":1962},"fwci":1.9086,"has_fulltext":false,"cited_by_count":3,"citation_normalized_percentile":{"value":0.84204606,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":95,"max":98},"biblio":{"volume":"6","issue":"2","first_page":"025022","last_page":"025022"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12748","display_name":"Molecular spectroscopy and chirality","score":0.9552000164985657,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T12748","display_name":"Molecular spectroscopy and chirality","score":0.9552000164985657,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"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/ab-initio","display_name":"Ab initio","score":0.770222008228302},{"id":"https://openalex.org/keywords/quantum","display_name":"Quantum","score":0.6163539886474609},{"id":"https://openalex.org/keywords/quantum-chemistry","display_name":"Quantum chemistry","score":0.5790552496910095},{"id":"https://openalex.org/keywords/quantum-chemical","display_name":"Quantum chemical","score":0.502666711807251},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.4907930791378021},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.48542341589927673},{"id":"https://openalex.org/keywords/ab-initio-quantum-chemistry-methods","display_name":"Ab initio quantum chemistry methods","score":0.41892069578170776},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.3489789366722107},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.28863096237182617},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.09804016351699829},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.08258518576622009},{"id":"https://openalex.org/keywords/catalysis","display_name":"Catalysis","score":0.07941719889640808},{"id":"https://openalex.org/keywords/reaction-mechanism","display_name":"Reaction mechanism","score":0.07169333100318909}],"concepts":[{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.770222008228302},{"id":"https://openalex.org/C84114770","wikidata":"https://www.wikidata.org/wiki/Q46344","display_name":"Quantum","level":2,"score":0.6163539886474609},{"id":"https://openalex.org/C22994065","wikidata":"https://www.wikidata.org/wiki/Q188403","display_name":"Quantum chemistry","level":4,"score":0.5790552496910095},{"id":"https://openalex.org/C2991951333","wikidata":"https://www.wikidata.org/wiki/Q188403","display_name":"Quantum chemical","level":3,"score":0.502666711807251},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4907930791378021},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.48542341589927673},{"id":"https://openalex.org/C183971685","wikidata":"https://www.wikidata.org/wiki/Q547605","display_name":"Ab initio quantum chemistry methods","level":3,"score":0.41892069578170776},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.3489789366722107},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.28863096237182617},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.09804016351699829},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.08258518576622009},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.07941719889640808},{"id":"https://openalex.org/C65024703","wikidata":"https://www.wikidata.org/wiki/Q373406","display_name":"Reaction mechanism","level":3,"score":0.07169333100318909}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1088/2632-2153/adcb88","is_oa":true,"landing_page_url":"https://doi.org/10.1088/2632-2153/adcb88","pdf_url":null,"source":{"id":"https://openalex.org/S4210200687","display_name":"Machine Learning Science and Technology","issn_l":"2632-2153","issn":["2632-2153"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320083","host_organization_name":"IOP Publishing","host_organization_lineage":["https://openalex.org/P4310320083","https://openalex.org/P4310311669"],"host_organization_lineage_names":["IOP Publishing","Institute of Physics"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Machine Learning: Science and Technology","raw_type":"journal-article"},{"id":"pmh:oai:doaj.org/article:2e425b81ff98450cb21c331fec80d496","is_oa":true,"landing_page_url":"https://doaj.org/article/2e425b81ff98450cb21c331fec80d496","pdf_url":null,"source":{"id":"https://openalex.org/S4306401280","display_name":"DOAJ (DOAJ: Directory of Open Access Journals)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-sa","license_id":"https://openalex.org/licenses/cc-by-sa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Machine Learning: Science and Technology, Vol 6, Iss 2, p 025022 (2025)","raw_type":"article"}],"best_oa_location":{"id":"doi:10.1088/2632-2153/adcb88","is_oa":true,"landing_page_url":"https://doi.org/10.1088/2632-2153/adcb88","pdf_url":null,"source":{"id":"https://openalex.org/S4210200687","display_name":"Machine Learning Science and Technology","issn_l":"2632-2153","issn":["2632-2153"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320083","host_organization_name":"IOP Publishing","host_organization_lineage":["https://openalex.org/P4310320083","https://openalex.org/P4310311669"],"host_organization_lineage_names":["IOP Publishing","Institute of Physics"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Machine Learning: Science and Technology","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320333858","display_name":"Michigan Institute for Data Science, University of Michigan","ror":null}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":47,"referenced_works":["https://openalex.org/W1978938623","https://openalex.org/W1995875735","https://openalex.org/W2098614082","https://openalex.org/W2151752974","https://openalex.org/W2154815292","https://openalex.org/W2419175238","https://openalex.org/W2756519801","https://openalex.org/W2889126882","https://openalex.org/W2935584311","https://openalex.org/W2945223993","https://openalex.org/W2952897508","https://openalex.org/W2963212486","https://openalex.org/W2972153210","https://openalex.org/W2974176966","https://openalex.org/W2975697068","https://openalex.org/W3014386333","https://openalex.org/W3024385728","https://openalex.org/W3035785882","https://openalex.org/W3163465248","https://openalex.org/W3204153538","https://openalex.org/W3211221363","https://openalex.org/W3212169067","https://openalex.org/W4379184540","https://openalex.org/W4389524555","https://openalex.org/W4399740318","https://openalex.org/W4402584484","https://openalex.org/W6639317949","https://openalex.org/W6692846177","https://openalex.org/W6739901393","https://openalex.org/W6766978945","https://openalex.org/W6769501186","https://openalex.org/W6772383348","https://openalex.org/W6779709467","https://openalex.org/W6797413381","https://openalex.org/W6838322825","https://openalex.org/W6839204025","https://openalex.org/W6846560603","https://openalex.org/W6846659131","https://openalex.org/W6847013730","https://openalex.org/W6851775633","https://openalex.org/W6853376931","https://openalex.org/W6854308872","https://openalex.org/W6855009501","https://openalex.org/W6855146923","https://openalex.org/W6859298233","https://openalex.org/W6864025446","https://openalex.org/W6870125966"],"related_works":["https://openalex.org/W2374656375","https://openalex.org/W1526159385","https://openalex.org/W4235610710","https://openalex.org/W2095295436","https://openalex.org/W2002182441","https://openalex.org/W1994111383","https://openalex.org/W1991778621","https://openalex.org/W1970435430","https://openalex.org/W2044324006","https://openalex.org/W1985888471"],"abstract_inverted_index":{"Abstract":[0],"Neural-network":[1],"quantum":[2,32,106],"states":[3,30],"(NQS)":[4],"has":[5,44],"emerged":[6],"as":[7,54,94,202,235],"a":[8,21,89,129,147,203],"powerful":[9],"application":[10],"of":[11,31,42,48,71,84,134,151,162,172,191,205,210,223],"quantum-inspired":[12],"deep":[13],"learning":[14],"for":[15,27,97,144,241],"variational":[16,55,194],"Monte":[17],"Carlo":[18],"methods,":[19],"offering":[20],"competitive":[22],"alternative":[23,91],"to":[24,77,92,176],"existing":[25],"techniques":[26],"identifying":[28],"ground":[29,100],"problems.":[33],"A":[34],"significant":[35],"advancement":[36],"toward":[37],"improving":[38,206],"the":[39,46,69,82,85,135,156,163,170,177,188,192,200,207,220,228],"practical":[40],"scalability":[41],"NQS":[43,211],"been":[45],"incorporation":[47],"autoregressive":[49,189,242],"models,":[50,66],"most":[51],"recently":[52],"transformers,":[53,93,109,145],"ans\u00e4tze.":[56],"Transformers":[57],"learn":[58],"sequence":[59,78],"information":[60],"with":[61,75,141],"greater":[62],"expressiveness":[63,174],"than":[64],"recurrent":[65,90],"but":[67],"at":[68,169],"cost":[70,132],"increased":[72],"time":[73,113,158,208],"complexity":[74,114,159,209],"respect":[76],"length.":[79],"We":[80,127,215],"explore":[81],"use":[83],"retentive":[86],"network":[87],"(RetNet),":[88],"an":[95,236],"ansatz":[96],"solving":[98],"electronic":[99],"state":[101],"problems":[102],"in":[103,119],"ab":[104],"initio":[105],"chemistry.":[107],"Unlike":[108],"RetNets":[110],"overcome":[111,180],"this":[112,166,181],"bottleneck":[115],"by":[116],"processing":[117],"data":[118],"parallel":[120],"during":[121,125],"training,":[122],"and":[123,137],"recurrently":[124],"inference.":[126],"give":[128],"simple":[130],"computational":[131],"estimate":[133],"RetNet":[136,201,229],"directly":[138],"compare":[139],"it":[140,232],"similar":[142],"estimates":[143],"establishing":[146],"clear":[148],"threshold":[149],"ratio":[150],"problem-to-model":[152],"size":[153],"past":[154],"which":[155],"RetNet\u2019s":[157],"outperforms":[160],"that":[161,186,219],"transformer.":[164],"Though":[165],"efficiency":[167],"comes":[168],"expense":[171],"decreased":[173],"relative":[175],"transformer,":[178],"we":[179],"gap":[182],"through":[183],"training":[184,239],"strategies":[185],"leverage":[187],"structure":[190],"model\u2014namely,":[193],"neural":[195,224],"annealing.":[196],"Our":[197],"findings":[198],"support":[199],"means":[204],"without":[212],"sacrificing":[213],"accuracy.":[214],"provide":[216],"further":[217],"evidence":[218],"ablative":[221],"improvements":[222],"annealing":[225],"extend":[226],"beyond":[227],"architecture,":[230],"suggesting":[231],"would":[233],"serve":[234],"effective":[237],"general":[238],"strategy":[240],"NQS.":[243]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":2}],"updated_date":"2026-05-06T08:25:59.206177","created_date":"2025-04-10T00:00:00"}