{"id":"https://openalex.org/W7084107045","doi":"https://doi.org/10.48550/arxiv.2509.25486","title":"Scalable Boltzmann Generators for equilibrium sampling of large-scale materials","display_name":"Scalable Boltzmann Generators for equilibrium sampling of large-scale materials","publication_year":2025,"publication_date":"2025-09-29","ids":{"openalex":"https://openalex.org/W7084107045","doi":"https://doi.org/10.48550/arxiv.2509.25486"},"language":"en","primary_location":{"id":"doi:10.48550/arxiv.2509.25486","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2509.25486","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":null,"license_id":null,"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.2509.25486","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":null,"display_name":"Schebek, Maximilian","orcid":null},"institutions":[],"countries":[],"is_corresponding":true,"raw_author_name":"Schebek, Maximilian","raw_affiliation_strings":[],"affiliations":[]},{"author_position":"middle","author":{"id":null,"display_name":"No\u00e9, Frank","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"No\u00e9, Frank","raw_affiliation_strings":[],"affiliations":[]},{"author_position":"last","author":{"id":null,"display_name":"Rogal, Jutta","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Rogal, Jutta","raw_affiliation_strings":[],"affiliations":[]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":3,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":false,"cited_by_count":1,"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":true,"primary_topic":{"id":"https://openalex.org/T10909","display_name":"Edible Oils Quality and Analysis","score":0.093299999833107,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"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/T10909","display_name":"Edible Oils Quality and Analysis","score":0.093299999833107,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T12703","display_name":"Oil Palm Production and Sustainability","score":0.060100000351667404,"subfield":{"id":"https://openalex.org/subfields/2303","display_name":"Ecology"},"field":{"id":"https://openalex.org/fields/23","display_name":"Environmental Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T12639","display_name":"Global Energy and Sustainability Research","score":0.02800000086426735,"subfield":{"id":"https://openalex.org/subfields/2105","display_name":"Renewable Energy, Sustainability and the Environment"},"field":{"id":"https://openalex.org/fields/21","display_name":"Energy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/scalability","display_name":"Scalability","score":0.6108999848365784},{"id":"https://openalex.org/keywords/bottleneck","display_name":"Bottleneck","score":0.4927999973297119},{"id":"https://openalex.org/keywords/boltzmann-machine","display_name":"Boltzmann machine","score":0.444599986076355},{"id":"https://openalex.org/keywords/scaling","display_name":"Scaling","score":0.4374000132083893},{"id":"https://openalex.org/keywords/sampling","display_name":"Sampling (signal processing)","score":0.423799991607666},{"id":"https://openalex.org/keywords/gibbs-sampling","display_name":"Gibbs sampling","score":0.39340001344680786},{"id":"https://openalex.org/keywords/usable","display_name":"USable","score":0.38989999890327454},{"id":"https://openalex.org/keywords/importance-sampling","display_name":"Importance sampling","score":0.36039999127388}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6165000200271606},{"id":"https://openalex.org/C48044578","wikidata":"https://www.wikidata.org/wiki/Q727490","display_name":"Scalability","level":2,"score":0.6108999848365784},{"id":"https://openalex.org/C2780513914","wikidata":"https://www.wikidata.org/wiki/Q18210350","display_name":"Bottleneck","level":2,"score":0.4927999973297119},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.46230000257492065},{"id":"https://openalex.org/C192576344","wikidata":"https://www.wikidata.org/wiki/Q194706","display_name":"Boltzmann machine","level":3,"score":0.444599986076355},{"id":"https://openalex.org/C99844830","wikidata":"https://www.wikidata.org/wiki/Q102441924","display_name":"Scaling","level":2,"score":0.4374000132083893},{"id":"https://openalex.org/C140779682","wikidata":"https://www.wikidata.org/wiki/Q210868","display_name":"Sampling (signal processing)","level":3,"score":0.423799991607666},{"id":"https://openalex.org/C158424031","wikidata":"https://www.wikidata.org/wiki/Q1191905","display_name":"Gibbs sampling","level":3,"score":0.39340001344680786},{"id":"https://openalex.org/C2780615836","wikidata":"https://www.wikidata.org/wiki/Q2471869","display_name":"USable","level":2,"score":0.38989999890327454},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.38440001010894775},{"id":"https://openalex.org/C52740198","wikidata":"https://www.wikidata.org/wiki/Q1539564","display_name":"Importance sampling","level":3,"score":0.36039999127388},{"id":"https://openalex.org/C21821499","wikidata":"https://www.wikidata.org/wiki/Q1807064","display_name":"Lattice Boltzmann methods","level":2,"score":0.3580999970436096},{"id":"https://openalex.org/C153083717","wikidata":"https://www.wikidata.org/wiki/Q6535263","display_name":"Leverage (statistics)","level":2,"score":0.3562000095844269},{"id":"https://openalex.org/C35304006","wikidata":"https://www.wikidata.org/wiki/Q5962","display_name":"Boltzmann constant","level":2,"score":0.35019999742507935},{"id":"https://openalex.org/C2776359362","wikidata":"https://www.wikidata.org/wiki/Q2145286","display_name":"Representation (politics)","level":3,"score":0.32359999418258667},{"id":"https://openalex.org/C131584629","wikidata":"https://www.wikidata.org/wiki/Q4308705","display_name":"Coupling (piping)","level":2,"score":0.31029999256134033},{"id":"https://openalex.org/C132525143","wikidata":"https://www.wikidata.org/wiki/Q141488","display_name":"Graph","level":2,"score":0.3066999912261963},{"id":"https://openalex.org/C459310","wikidata":"https://www.wikidata.org/wiki/Q117801","display_name":"Computational science","level":1,"score":0.30059999227523804},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.29910001158714294},{"id":"https://openalex.org/C204323151","wikidata":"https://www.wikidata.org/wiki/Q905424","display_name":"Range (aeronautics)","level":2,"score":0.29319998621940613},{"id":"https://openalex.org/C116672817","wikidata":"https://www.wikidata.org/wiki/Q1454986","display_name":"Physical system","level":2,"score":0.2892000079154968},{"id":"https://openalex.org/C43711488","wikidata":"https://www.wikidata.org/wiki/Q7534783","display_name":"Skew","level":2,"score":0.2881999909877777},{"id":"https://openalex.org/C106301342","wikidata":"https://www.wikidata.org/wiki/Q4117933","display_name":"Entropy (arrow of time)","level":2,"score":0.2741999924182892},{"id":"https://openalex.org/C27592594","wikidata":"https://www.wikidata.org/wiki/Q865821","display_name":"Helmholtz free energy","level":2,"score":0.2711000144481659},{"id":"https://openalex.org/C50644808","wikidata":"https://www.wikidata.org/wiki/Q192776","display_name":"Artificial neural network","level":2,"score":0.27090001106262207},{"id":"https://openalex.org/C126255220","wikidata":"https://www.wikidata.org/wiki/Q141495","display_name":"Mathematical optimization","level":1,"score":0.2644999921321869}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.48550/arxiv.2509.25486","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2509.25486","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":null,"license_id":null,"version":null,"is_accepted":false,"is_published":null,"raw_source_name":null,"raw_type":"article"}],"best_oa_location":{"id":"doi:10.48550/arxiv.2509.25486","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2509.25486","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":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"article"},"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":0,"referenced_works":[],"related_works":[],"abstract_inverted_index":{"The":[0,183],"use":[1],"of":[2,9,139,144,151,166,173,207],"generative":[3],"models":[4,47],"to":[5,23,26,48,88,106,129,157,211],"sample":[6],"equilibrium":[7,190],"distributions":[8],"many-body":[10],"systems,":[11,160],"as":[12,196,198],"first":[13],"demonstrated":[14],"by":[15,154],"Boltzmann":[16,61,185],"Generators,":[17],"has":[18],"attracted":[19],"substantial":[20],"interest":[21],"due":[22],"their":[24,36],"ability":[25],"produce":[27,187],"unbiased":[28],"and":[29,38,102,119,169,200],"uncorrelated":[30],"samples":[31],"in":[32,74,82],"`one":[33],"shot'.":[34],"Despite":[35],"promise":[37],"impressive":[39],"results":[40],"across":[41,204],"the":[42,90,125,136,149,170],"natural":[43],"sciences,":[44],"scaling":[45],"these":[46],"large":[49],"systems":[50],"remains":[51],"a":[52,60,70,205],"major":[53],"challenge.":[54],"In":[55],"this":[56,66],"work,":[57],"we":[58],"introduce":[59],"Generator":[62],"architecture":[63,126],"that":[64],"addresses":[65],"scalability":[67],"bottleneck":[68],"with":[69,84,141],"focus":[71],"on":[72,93],"applications":[73],"materials":[75,140,159],"science.":[76],"We":[77,147],"leverage":[78],"augmented":[79],"coupling":[80],"flows":[81],"combination":[83],"graph":[85],"neural":[86],"networks":[87],"base":[89],"generation":[91],"process":[92],"local":[94],"environmental":[95],"information,":[96],"while":[97],"allowing":[98],"for":[99,135,175,192],"energy-based":[100],"training":[101],"fast":[103],"inference.":[104],"Compared":[105],"previous":[107],"architectures,":[108],"our":[109,152],"model":[110],"trains":[111],"significantly":[112],"faster,":[113],"requires":[114],"far":[115],"less":[116],"computational":[117],"resources,":[118],"achieves":[120],"superior":[121],"sampling":[122,138],"efficiencies.":[123],"Crucially,":[124],"is":[127],"transferable":[128],"larger":[130],"system":[131,176,208],"sizes,":[132,209],"which":[133],"allows":[134],"efficient":[137],"simulation":[142],"cells":[143],"unprecedented":[145],"size.":[146],"demonstrate":[148],"potential":[150],"approach":[153],"applying":[155],"it":[156],"several":[158],"including":[161],"Lennard-Jones":[162],"crystals,":[163],"ice":[164],"phases":[165],"mW":[167],"water,":[168],"phase":[171],"diagram":[172],"silicon,":[174],"sizes":[177],"well":[178,197],"above":[179],"one":[180],"thousand":[181],"atoms.":[182],"trained":[184],"Generators":[186],"highly":[188],"accurate":[189],"ensembles":[191],"various":[193],"crystal":[194],"structures,":[195],"Helmholtz":[199],"Gibbs":[201],"free":[202],"energies":[203],"range":[206],"able":[210],"reach":[212],"scales":[213],"where":[214],"finite-size":[215],"effects":[216],"become":[217],"negligible.":[218]},"counts_by_year":[{"year":2025,"cited_by_count":1}],"updated_date":"2025-11-06T06:51:31.235846","created_date":"2025-10-10T00:00:00"}