{"id":"https://openalex.org/W4388031349","doi":"https://doi.org/10.1145/3581784.3607061","title":"NNQS-Transformer: an Efficient and Scalable Neural Network Quantum States Approach for Ab initio Quantum Chemistry","display_name":"NNQS-Transformer: an Efficient and Scalable Neural Network Quantum States Approach for Ab initio Quantum Chemistry","publication_year":2023,"publication_date":"2023-10-30","ids":{"openalex":"https://openalex.org/W4388031349","doi":"https://doi.org/10.1145/3581784.3607061"},"language":"en","primary_location":{"id":"doi:10.1145/3581784.3607061","is_oa":false,"landing_page_url":"https://doi.org/10.1145/3581784.3607061","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis","raw_type":"proceedings-article"},"type":"article","indexed_in":["crossref"],"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/A5091449656","display_name":"Yangjun Wu","orcid":"https://orcid.org/0000-0001-5320-446X"},"institutions":[{"id":"https://openalex.org/I4210090176","display_name":"Institute of Computing Technology","ror":"https://ror.org/0090r4d87","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210090176"]},{"id":"https://openalex.org/I4210165038","display_name":"University of Chinese Academy of Sciences","ror":"https://ror.org/05qbk4x57","country_code":"CN","type":"education","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210165038"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Yangjun Wu","raw_affiliation_strings":["Institute of Computing Technology, Beijing, China","University of Chinese Academy of Sciences, Beijing, China","Institute of Computing Technology, Beijing, China University of Chinese Academy of Sciences, Beijing, China"],"affiliations":[{"raw_affiliation_string":"Institute of Computing Technology, Beijing, China","institution_ids":["https://openalex.org/I4210090176"]},{"raw_affiliation_string":"University of Chinese Academy of Sciences, Beijing, China","institution_ids":["https://openalex.org/I4210165038"]},{"raw_affiliation_string":"Institute of Computing Technology, Beijing, China University of Chinese Academy of Sciences, Beijing, China","institution_ids":["https://openalex.org/I4210090176","https://openalex.org/I4210165038"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5026199611","display_name":"Chu Guo","orcid":"https://orcid.org/0000-0002-3411-3076"},"institutions":[{"id":"https://openalex.org/I173759888","display_name":"Hunan Normal University","ror":"https://ror.org/053w1zy07","country_code":"CN","type":"education","lineage":["https://openalex.org/I173759888"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Chu Guo","raw_affiliation_strings":["Hunan Normal University, Changshang, China"],"affiliations":[{"raw_affiliation_string":"Hunan Normal University, Changshang, China","institution_ids":["https://openalex.org/I173759888"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5102743956","display_name":"Yi Fan","orcid":"https://orcid.org/0000-0002-0213-9677"},"institutions":[{"id":"https://openalex.org/I126520041","display_name":"University of Science and Technology of China","ror":"https://ror.org/04c4dkn09","country_code":"CN","type":"education","lineage":["https://openalex.org/I126520041","https://openalex.org/I19820366"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yi Fan","raw_affiliation_strings":["University of Science and Technology of China, Hefei, China"],"affiliations":[{"raw_affiliation_string":"University of Science and Technology of China, Hefei, China","institution_ids":["https://openalex.org/I126520041"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101938001","display_name":"Pengyu Zhou","orcid":"https://orcid.org/0009-0004-0554-2420"},"institutions":[{"id":"https://openalex.org/I4210090176","display_name":"Institute of Computing Technology","ror":"https://ror.org/0090r4d87","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210090176"]},{"id":"https://openalex.org/I4210165038","display_name":"University of Chinese Academy of Sciences","ror":"https://ror.org/05qbk4x57","country_code":"CN","type":"education","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210165038"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Pengyu Zhou","raw_affiliation_strings":["Institute of Computing Technology, Beijing, China","University of Chinese Academy of Sciences, Beijing, China","Institute of Computing Technology, Beijing, China University of Chinese Academy of Sciences, Beijing, China"],"affiliations":[{"raw_affiliation_string":"Institute of Computing Technology, Beijing, China","institution_ids":["https://openalex.org/I4210090176"]},{"raw_affiliation_string":"University of Chinese Academy of Sciences, Beijing, China","institution_ids":["https://openalex.org/I4210165038"]},{"raw_affiliation_string":"Institute of Computing Technology, Beijing, China University of Chinese Academy of Sciences, Beijing, China","institution_ids":["https://openalex.org/I4210090176","https://openalex.org/I4210165038"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5007597716","display_name":"Honghui Shang","orcid":"https://orcid.org/0000-0003-4957-4251"},"institutions":[{"id":"https://openalex.org/I126520041","display_name":"University of Science and Technology of China","ror":"https://ror.org/04c4dkn09","country_code":"CN","type":"education","lineage":["https://openalex.org/I126520041","https://openalex.org/I19820366"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Honghui Shang","raw_affiliation_strings":["University of Science and Technology of China, Hefei, China"],"affiliations":[{"raw_affiliation_string":"University of Science and Technology of China, Hefei, China","institution_ids":["https://openalex.org/I126520041"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5091449656"],"corresponding_institution_ids":["https://openalex.org/I4210090176","https://openalex.org/I4210165038"],"apc_list":null,"apc_paid":null,"fwci":5.4716,"has_fulltext":false,"cited_by_count":27,"citation_normalized_percentile":{"value":0.96581449,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":98,"max":100},"biblio":{"volume":null,"issue":null,"first_page":"1","last_page":"13"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11804","display_name":"Quantum many-body systems","score":0.9994000196456909,"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"}},"topics":[{"id":"https://openalex.org/T11804","display_name":"Quantum many-body systems","score":0.9994000196456909,"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/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9991999864578247,"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/T11948","display_name":"Machine Learning in Materials Science","score":0.9987999796867371,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6797606348991394},{"id":"https://openalex.org/keywords/ab-initio","display_name":"Ab initio","score":0.6012556552886963},{"id":"https://openalex.org/keywords/scalability","display_name":"Scalability","score":0.567097008228302},{"id":"https://openalex.org/keywords/ansatz","display_name":"Ansatz","score":0.5211341977119446},{"id":"https://openalex.org/keywords/quantum-monte-carlo","display_name":"Quantum Monte Carlo","score":0.5144127011299133},{"id":"https://openalex.org/keywords/quantum","display_name":"Quantum","score":0.4973335564136505},{"id":"https://openalex.org/keywords/atomic-orbital","display_name":"Atomic orbital","score":0.4506547451019287},{"id":"https://openalex.org/keywords/artificial-neural-network","display_name":"Artificial neural network","score":0.44291791319847107},{"id":"https://openalex.org/keywords/electronic-structure","display_name":"Electronic structure","score":0.43575239181518555},{"id":"https://openalex.org/keywords/quantum-computer","display_name":"Quantum computer","score":0.4216799736022949},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.36381134390830994},{"id":"https://openalex.org/keywords/computational-science","display_name":"Computational science","score":0.3578970730304718},{"id":"https://openalex.org/keywords/monte-carlo-method","display_name":"Monte Carlo method","score":0.3467925190925598},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.19216585159301758},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.1783587634563446},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.16056156158447266},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.13727793097496033}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6797606348991394},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.6012556552886963},{"id":"https://openalex.org/C48044578","wikidata":"https://www.wikidata.org/wiki/Q727490","display_name":"Scalability","level":2,"score":0.567097008228302},{"id":"https://openalex.org/C130979935","wikidata":"https://www.wikidata.org/wiki/Q568954","display_name":"Ansatz","level":2,"score":0.5211341977119446},{"id":"https://openalex.org/C16016025","wikidata":"https://www.wikidata.org/wiki/Q3861408","display_name":"Quantum Monte Carlo","level":3,"score":0.5144127011299133},{"id":"https://openalex.org/C84114770","wikidata":"https://www.wikidata.org/wiki/Q46344","display_name":"Quantum","level":2,"score":0.4973335564136505},{"id":"https://openalex.org/C189394030","wikidata":"https://www.wikidata.org/wiki/Q53860","display_name":"Atomic orbital","level":3,"score":0.4506547451019287},{"id":"https://openalex.org/C50644808","wikidata":"https://www.wikidata.org/wiki/Q192776","display_name":"Artificial neural network","level":2,"score":0.44291791319847107},{"id":"https://openalex.org/C86025842","wikidata":"https://www.wikidata.org/wiki/Q5358432","display_name":"Electronic structure","level":2,"score":0.43575239181518555},{"id":"https://openalex.org/C58053490","wikidata":"https://www.wikidata.org/wiki/Q176555","display_name":"Quantum computer","level":3,"score":0.4216799736022949},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.36381134390830994},{"id":"https://openalex.org/C459310","wikidata":"https://www.wikidata.org/wiki/Q117801","display_name":"Computational science","level":1,"score":0.3578970730304718},{"id":"https://openalex.org/C19499675","wikidata":"https://www.wikidata.org/wiki/Q232207","display_name":"Monte Carlo method","level":2,"score":0.3467925190925598},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.19216585159301758},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.1783587634563446},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.16056156158447266},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.13727793097496033},{"id":"https://openalex.org/C77088390","wikidata":"https://www.wikidata.org/wiki/Q8513","display_name":"Database","level":1,"score":0.0},{"id":"https://openalex.org/C147120987","wikidata":"https://www.wikidata.org/wiki/Q2225","display_name":"Electron","level":2,"score":0.0},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1145/3581784.3607061","is_oa":false,"landing_page_url":"https://doi.org/10.1145/3581784.3607061","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis","raw_type":"proceedings-article"}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.8999999761581421,"id":"https://metadata.un.org/sdg/7","display_name":"Affordable and clean energy"}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":45,"referenced_works":["https://openalex.org/W1585991502","https://openalex.org/W1605570615","https://openalex.org/W1866230956","https://openalex.org/W1988008172","https://openalex.org/W2016407890","https://openalex.org/W2029891864","https://openalex.org/W2037768897","https://openalex.org/W2061691831","https://openalex.org/W2072808339","https://openalex.org/W2319752482","https://openalex.org/W2419175238","https://openalex.org/W2580506952","https://openalex.org/W2582157661","https://openalex.org/W2612690371","https://openalex.org/W2735711918","https://openalex.org/W2756519801","https://openalex.org/W2762549329","https://openalex.org/W2781528640","https://openalex.org/W2896457183","https://openalex.org/W2921586812","https://openalex.org/W2935584311","https://openalex.org/W2963212486","https://openalex.org/W2970971581","https://openalex.org/W2973805762","https://openalex.org/W2975697068","https://openalex.org/W2995786632","https://openalex.org/W3082731090","https://openalex.org/W3101214870","https://openalex.org/W3103107186","https://openalex.org/W3104114886","https://openalex.org/W3105524770","https://openalex.org/W3115898397","https://openalex.org/W3122232599","https://openalex.org/W3130716829","https://openalex.org/W3138113227","https://openalex.org/W3172198372","https://openalex.org/W3204153538","https://openalex.org/W3207527683","https://openalex.org/W3214880800","https://openalex.org/W4292996420","https://openalex.org/W4321636608","https://openalex.org/W4321636820","https://openalex.org/W4379184540","https://openalex.org/W6739901393","https://openalex.org/W6910690307"],"related_works":["https://openalex.org/W2089909466","https://openalex.org/W2986094430","https://openalex.org/W3208000705","https://openalex.org/W2089799198","https://openalex.org/W2126034343","https://openalex.org/W3193597985","https://openalex.org/W2460950183","https://openalex.org/W3014952517","https://openalex.org/W4317667567","https://openalex.org/W1992018221"],"abstract_inverted_index":{"Neural":[0],"network":[1],"quantum":[2,12,55],"state":[3],"(NNQS)":[4],"has":[5],"emerged":[6],"as":[7,53],"a":[8,34],"promising":[9],"candidate":[10],"for":[11,38,64,78,135],"many-body":[13],"problems,":[14],"but":[15],"its":[16],"practical":[17],"applications":[18],"are":[19],"often":[20],"hindered":[21],"by":[22],"the":[23,54,65,90,120,130],"high":[24],"cost":[25,92],"of":[26,114,123],"sampling":[27,86,91],"and":[28,75,93,109,129,132],"local":[29,101],"energy":[30,102],"calculation.":[31],"We":[32],"develop":[33],"high-performance":[35],"NNQS":[36],"method":[37,125],"ab":[39],"initio":[40],"electronic":[41],"structure":[42],"calculations.":[43],"The":[44],"major":[45],"innovations":[46],"include:":[47],"(1)":[48],"A":[49,60,83,99],"transformer":[50],"based":[51],"architecture":[52],"wave":[56],"function":[57],"ansatz;":[58],"(2)":[59],"data-centric":[61],"parallelization":[62],"scheme":[63,104],"variational":[66],"Monte":[67],"Carlo":[68],"(VMC)":[69],"algorithm":[70],"which":[71,88,105],"preserves":[72],"data":[73],"locality":[74],"well":[76],"adapts":[77],"different":[79],"computing":[80],"architectures;":[81],"(3)":[82],"parallel":[84,100],"batch":[85],"strategy":[87],"reduces":[89],"achieves":[94],"good":[95],"load":[96],"balance;":[97],"(4)":[98],"evaluation":[103],"is":[106],"both":[107,119],"memory":[108],"computationally":[110],"efficient;":[111],"(5)":[112],"Study":[113],"real":[115],"chemical":[116],"systems":[117,138],"demonstrates":[118],"superior":[121],"accuracy":[122],"our":[124],"compared":[126],"to":[127,141],"state-of-the-art":[128],"strong":[131],"weak":[133],"scalability":[134],"large":[136],"molecular":[137],"with":[139],"up":[140],"120":[142],"spin":[143],"orbitals.":[144]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":19},{"year":2024,"cited_by_count":6}],"updated_date":"2026-03-31T07:56:22.981413","created_date":"2025-10-10T00:00:00"}
