{"id":"https://openalex.org/W7221561002","doi":"https://doi.org/10.48550/arxiv.2610.12985","title":"NucleoNet: A Nuclear-Aware Determinant Ansatz for Multi-Geometry Neural Variational Monte Carlo","display_name":"NucleoNet: A Nuclear-Aware Determinant Ansatz for Multi-Geometry Neural Variational Monte Carlo","publication_year":2026,"publication_date":"2026-10-09","ids":{"openalex":"https://openalex.org/W7221561002","doi":"https://doi.org/10.48550/arxiv.2610.12985"},"language":"en","primary_location":{"id":"pmh:oai:arXiv.org:2610.12985","doi":null,"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2610.12985","pdf_url":"https://arxiv.org/pdf/2610.12985","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"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":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"text"},"volume":null,"type":"preprint","is_traditional":true,"indexed_in":["arxiv","datacite"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://arxiv.org/pdf/2610.12985","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5158439169","display_name":"Qiao Gao","orcid":null,"observed_orcids":[]},"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":"Gao, Qiao","raw_affiliation_strings":["School of Artificial Intelligence and Data Science , University of Science and Technology of China , Hefei 230026 , China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Artificial Intelligence and Data Science , University of Science and Technology of China , Hefei 230026 , China","institution_ids":["https://openalex.org/I126520041"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5158474323","display_name":"Yang Huang","orcid":null,"observed_orcids":[]},"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":"Huang, Yang","raw_affiliation_strings":["Suzhou Institute for Advanced Research , University of Science and Technology of China , Suzhou 215213 , China","University of Science and Technology of China , Hefei 230026 , China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Suzhou Institute for Advanced Research , University of Science and Technology of China , Suzhou 215213 , China","institution_ids":["https://openalex.org/I126520041"]},{"raw_affiliation_string":"University of Science and Technology of China , Hefei 230026 , China","institution_ids":["https://openalex.org/I126520041"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5120117967","display_name":"Enze Hou","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I152815399","display_name":"Singapore University of Technology and Design","ror":"https://ror.org/05j6fvn87","country_code":"SG","type":"education","lineage":["https://openalex.org/I152815399"]}],"countries":["SG"],"is_corresponding":false,"raw_author_name":"Hou, Enze","raw_affiliation_strings":["Science, Mathematics and Technology Cluster , Singapore University of Technology and Design , 8 Somapah Road , 487372 Singapore"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Science, Mathematics and Technology Cluster , Singapore University of Technology and Design , 8 Somapah Road , 487372 Singapore","institution_ids":["https://openalex.org/I152815399"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5158527178","display_name":"Yuzhi Liu","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Liu, Yuzhi","raw_affiliation_strings":["AI for Science Institute , Beijing 100080 , China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"AI for Science Institute , Beijing 100080 , China","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5135330873","display_name":"Jingrun Chen","orcid":null,"observed_orcids":[]},"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":"Chen, Jingrun","raw_affiliation_strings":["School of Mathematical Sciences , University of Science and Technology of China , Hefei 230026 , China","Suzhou Institute for Advanced Research , University of Science and Technology of China , Suzhou 215213 , China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Mathematical Sciences , University of Science and Technology of China , Hefei 230026 , China","institution_ids":["https://openalex.org/I126520041"]},{"raw_affiliation_string":"Suzhou Institute for Advanced Research , University of Science and Technology of China , Suzhou 215213 , China","institution_ids":["https://openalex.org/I126520041"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5158522657","display_name":"Han Wang","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I20231570","display_name":"Peking University","ror":"https://ror.org/02v51f717","country_code":"CN","type":"education","lineage":["https://openalex.org/I20231570"]},{"id":"https://openalex.org/I4210145278","display_name":"Institute of Applied Physics and Computational Mathematics","ror":"https://ror.org/03sxpbt26","country_code":"CN","type":"facility","lineage":["https://openalex.org/I4210145278"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Wang, Han","raw_affiliation_strings":["HEDPS, CAPT , College of Engineering , Peking University , Beijing , China","National Laboratory of Computational Physics , Institute of Applied Physics and Computational Mathematics , Beijing 100088 , China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"HEDPS, CAPT , College of Engineering , Peking University , Beijing , China","institution_ids":["https://openalex.org/I20231570"]},{"raw_affiliation_string":"National Laboratory of Computational Physics , Institute of Applied Physics and Computational Mathematics , Beijing 100088 , China","institution_ids":["https://openalex.org/I4210145278"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":4,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":true,"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/T10002","display_name":"Advanced Chemical Physics Studies","score":0.6898999810218811,"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/T10002","display_name":"Advanced Chemical Physics Studies","score":0.6898999810218811,"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/T10682","display_name":"Quantum Computing Algorithms and Architecture","score":0.17350000143051147,"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/T11948","display_name":"Machine Learning in Materials Science","score":0.03310000151395798,"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/potential-energy-surface","display_name":"potential energy surface","score":0.734000027179718},{"id":"https://openalex.org/keywords/antisymmetry","display_name":"antisymmetry","score":0.6019999980926514},{"id":"https://openalex.org/keywords/n2-dissociation","display_name":"N2 dissociation","score":0.7950000166893005}],"concepts":[{"id":"https://openalex.org/C130979935","wikidata":"https://www.wikidata.org/wiki/Q568954","display_name":"Ansatz","level":2,"score":0.866599977016449},{"id":"https://openalex.org/C113603373","wikidata":"https://www.wikidata.org/wiki/Q2362761","display_name":"Wave function","level":2,"score":0.6933000087738037},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.5796999931335449},{"id":"https://openalex.org/C114825156","wikidata":"https://www.wikidata.org/wiki/Q4775328","display_name":"Antisymmetry","level":2,"score":0.54830002784729},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.5364000201225281},{"id":"https://openalex.org/C2778652916","wikidata":"https://www.wikidata.org/wiki/Q7915793","display_name":"Variational Monte Carlo","level":4,"score":0.5134999752044678},{"id":"https://openalex.org/C19499675","wikidata":"https://www.wikidata.org/wiki/Q232207","display_name":"Monte Carlo method","level":2,"score":0.4724000096321106},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.4171999990940094},{"id":"https://openalex.org/C86025842","wikidata":"https://www.wikidata.org/wiki/Q5358432","display_name":"Electronic structure","level":2,"score":0.4081000089645386},{"id":"https://openalex.org/C147120987","wikidata":"https://www.wikidata.org/wiki/Q2225","display_name":"Electron","level":2,"score":0.3950999975204468},{"id":"https://openalex.org/C50644808","wikidata":"https://www.wikidata.org/wiki/Q192776","display_name":"Artificial neural network","level":2,"score":0.34779998660087585},{"id":"https://openalex.org/C16016025","wikidata":"https://www.wikidata.org/wiki/Q3861408","display_name":"Quantum Monte Carlo","level":3,"score":0.34689998626708984},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.33660000562667847},{"id":"https://openalex.org/C86966772","wikidata":"https://www.wikidata.org/wiki/Q669056","display_name":"Slater determinant","level":4,"score":0.33219999074935913},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.3154999911785126},{"id":"https://openalex.org/C102931765","wikidata":"https://www.wikidata.org/wiki/Q189673","display_name":"Dissociation (chemistry)","level":2,"score":0.30250000953674316},{"id":"https://openalex.org/C84551667","wikidata":"https://www.wikidata.org/wiki/Q155640","display_name":"Potential energy","level":2,"score":0.28760001063346863},{"id":"https://openalex.org/C33332235","wikidata":"https://www.wikidata.org/wiki/Q18362","display_name":"Theoretical physics","level":1,"score":0.2874000072479248},{"id":"https://openalex.org/C13153151","wikidata":"https://www.wikidata.org/wiki/Q1639846","display_name":"Hybrid Monte Carlo","level":4,"score":0.28189998865127563},{"id":"https://openalex.org/C67327403","wikidata":"https://www.wikidata.org/wiki/Q3500674","display_name":"Nuclear structure","level":2,"score":0.27469998598098755},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.2727000117301941},{"id":"https://openalex.org/C2779886137","wikidata":"https://www.wikidata.org/wiki/Q21030012","display_name":"Symmetry (geometry)","level":2,"score":0.2669999897480011},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.26589998602867126},{"id":"https://openalex.org/C74650414","wikidata":"https://www.wikidata.org/wiki/Q11397","display_name":"Classical mechanics","level":1,"score":0.2637999951839447},{"id":"https://openalex.org/C114410712","wikidata":"https://www.wikidata.org/wiki/Q973321","display_name":"Hypersurface","level":2,"score":0.2621999979019165},{"id":"https://openalex.org/C186370098","wikidata":"https://www.wikidata.org/wiki/Q442787","display_name":"Energy (signal processing)","level":2,"score":0.2574000060558319},{"id":"https://openalex.org/C184050105","wikidata":"https://www.wikidata.org/wiki/Q273163","display_name":"Isotropy","level":2,"score":0.25690001249313354},{"id":"https://openalex.org/C75553542","wikidata":"https://www.wikidata.org/wiki/Q178161","display_name":"A priori and a posteriori","level":2,"score":0.2531000077724457}],"mesh":[],"locations_count":2,"locations":[{"id":"pmh:oai:arXiv.org:2610.12985","doi":null,"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2610.12985","pdf_url":"https://arxiv.org/pdf/2610.12985","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"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":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"text"},{"id":"doi:10.48550/arxiv.2610.12985","doi":"https://doi.org/10.48550/arxiv.2610.12985","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2610.12985","pdf_url":null,"source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"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":"Preprint"}],"best_oa_location":{"id":"pmh:oai:arXiv.org:2610.12985","doi":null,"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2610.12985","pdf_url":"https://arxiv.org/pdf/2610.12985","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"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":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"text"},"sustainable_development_goals":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G1336106210","display_name":null,"funder_award_id":"12425113","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G4487706731","display_name":null,"funder_award_id":"12525113","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"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W7221561002.pdf","grobid_xml":"https://content.openalex.org/works/W7221561002.grobid-xml"},"referenced_works_count":1,"referenced_works":["https://openalex.org/W4416437661"],"related_works":["https://openalex.org/W7215088685","https://openalex.org/W2972153210","https://openalex.org/W4322626498","https://openalex.org/W4406137187","https://openalex.org/W3205146778","https://openalex.org/W3160935781","https://openalex.org/W3045659006","https://openalex.org/W7206195648","https://openalex.org/W3170043592","https://openalex.org/W4417094436"],"abstract_inverted_index":{"Neural-network":[0],"variational":[1],"Monte":[2],"Carlo":[3],"provides":[4],"an":[5],"accurate":[6],"route":[7],"to":[8,28,95,136],"solving":[9],"the":[10,72,115,124,171],"electronic":[11,73,85],"Schr\u00f6dinger":[12],"equation,":[13],"but":[14],"many":[15],"neural":[16],"wavefunctions":[17],"are":[18],"optimized":[19,110],"for":[20,130,139],"a":[21,31,38,48,54,107,161,174,178],"single":[22,108,179],"nuclear":[23,151,167],"geometry,":[24],"requiring":[25],"separate":[26],"calculations":[27],"map":[29],"out":[30],"potential":[32],"energy":[33],"surface.":[34],"We":[35],"introduce":[36],"NucleoNet,":[37],"nuclear-aware":[39],"determinant":[40],"ansatz":[41],"in":[42,121],"which":[43],"electrons":[44],"and":[45,62,75,123,126,141,146],"nuclei":[46],"form":[47],"unified":[49],"particle":[50],"set":[51,180],"propagated":[52],"through":[53],"shared":[55],"electron--nucleus":[56],"backbone":[57],"that":[58,69,150,160],"jointly":[59,111,165],"evolves":[60],"one-particle":[61],"two-particle":[63],"representations.":[64],"Nuclei":[65],"carry":[66],"learned":[67],"representations":[68,74,168],"evolve":[70],"alongside":[71],"condition":[76],"orbital":[77],"construction,":[78],"while":[79],"antisymmetry":[80],"is":[81],"imposed":[82],"only":[83],"by":[84],"determinants.":[86],"On":[87],"equilibrium":[88],"small-molecule":[89],"benchmarks,":[90],"NucleoNet":[91],"achieves":[92],"accuracy":[93],"comparable":[94],"established":[96],"neural-wavefunction":[97],"baselines":[98],"with":[99,164,177],"substantially":[100,153],"fewer":[101],"parameters.":[102,182],"For":[103],"each":[104],"molecular":[105,175],"system,":[106],"model":[109],"across":[112],"geometries":[113,138,172],"describes":[114],"N$_2$":[116,140,147],"dissociation":[117],"curve,":[118],"Li":[119],"displacement":[120],"LiCN,":[122],"ethane":[125],"formamide":[127],"minimum-energy":[128],"paths":[129],"bond":[131],"dissociation.":[132],"Sparse-geometry":[133],"training":[134],"generalizes":[135],"unseen":[137],"LiCN":[142],"without":[143],"further":[144],"optimization,":[145],"ablations":[148],"show":[149,159],"streams":[152],"improve":[154],"this":[155],"interpolation.":[156],"These":[157],"results":[158],"compact":[162],"wavefunction":[163],"evolved":[166],"can":[169],"describe":[170],"of":[173,181],"system":[176]},"counts_by_year":[],"updated_date":"2026-11-07T11:25:07.637180","created_date":"2026-10-13T00:00:00"}