{"id":"https://openalex.org/W7214066817","doi":"https://doi.org/10.48550/arxiv.2609.26547","title":"Topology-Stratified Materials Discovery with A Flow-Based Generative Model","display_name":"Topology-Stratified Materials Discovery with A Flow-Based Generative Model","publication_year":2026,"publication_date":"2026-09-22","ids":{"openalex":"https://openalex.org/W7214066817","doi":"https://doi.org/10.48550/arxiv.2609.26547"},"language":"en","primary_location":{"id":"pmh:oai:arXiv.org:2609.26547","doi":null,"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2609.26547","pdf_url":"https://arxiv.org/pdf/2609.26547","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/2609.26547","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5152508705","display_name":"Jingyi Zhou","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Zhou, Jingyi","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5116054065","display_name":"Oyshee Chowdhury","orcid":"https://orcid.org/0009-0001-8701-1188","observed_orcids":["https://orcid.org/0009-0001-8701-1188"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Chowdhury, Oyshee","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5012318163","display_name":"Noah D. Oyeniran","orcid":"https://orcid.org/0000-0002-6451-8090","observed_orcids":["https://orcid.org/0000-0002-6451-8090"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Oyeniran, Noah","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"last","author":{"id":"https://openalex.org/A5041071414","display_name":"Chongze Hu","orcid":"https://orcid.org/0000-0003-3881-1645","observed_orcids":["https://orcid.org/0000-0003-3881-1645"]},"institutions":[{"id":"https://openalex.org/I17301866","display_name":"University of Alabama","ror":"https://ror.org/03xrrjk67","country_code":"US","type":"education","lineage":["https://openalex.org/I17301866"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Hu, Chongze","raw_affiliation_strings":["Alabama Materials Institute , The University of Alabama , Tuscaloosa , 35487 , Alabama , United States","Department of Aerospace Engineering and Mechanics , University of Alabama , Tuscaloosa , 35487 , Alabama , United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Alabama Materials Institute , The University of Alabama , Tuscaloosa , 35487 , Alabama , United States","institution_ids":["https://openalex.org/I17301866"]},{"raw_affiliation_string":"Department of Aerospace Engineering and Mechanics , University of Alabama , Tuscaloosa , 35487 , Alabama , United States","institution_ids":["https://openalex.org/I17301866"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":true,"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":false,"primary_topic":{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":1.0,"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":1.0,"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/T10939","display_name":"Crystal Structures and Properties","score":0.0,"subfield":{"id":"https://openalex.org/subfields/2504","display_name":"Electronic, Optical and Magnetic Materials"},"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/T10211","display_name":"Computational Drug Discovery Methods","score":0.0,"subfield":{"id":"https://openalex.org/subfields/3002","display_name":"Drug Discovery"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/crystal-structure-generation","display_name":"crystal structure generation","score":0.8610000014305115},{"id":"https://openalex.org/keywords/generative-models","display_name":"generative models","score":0.8550000190734863},{"id":"https://openalex.org/keywords/flow-based-generative-models","display_name":"flow-based generative models","score":0.8029999732971191},{"id":"https://openalex.org/keywords/wyckoff-positions","display_name":"Wyckoff positions","score":0.8999999761581421},{"id":"https://openalex.org/keywords/crystal-topology","display_name":"crystal topology","score":0.7390000224113464},{"id":"https://openalex.org/keywords/materials-discovery","display_name":"materials discovery","score":0.8190000057220459},{"id":"https://openalex.org/keywords/inverse-materials-design","display_name":"inverse materials design","score":0.8849999904632568},{"id":"https://openalex.org/keywords/extrapolation-capability","display_name":"extrapolation capability","score":0.6759999990463257}],"concepts":[{"id":"https://openalex.org/C39890363","wikidata":"https://www.wikidata.org/wiki/Q36108","display_name":"Generative grammar","level":2,"score":0.8048999905586243},{"id":"https://openalex.org/C132459708","wikidata":"https://www.wikidata.org/wiki/Q744069","display_name":"Extrapolation","level":2,"score":0.614300012588501},{"id":"https://openalex.org/C2781285689","wikidata":"https://www.wikidata.org/wiki/Q21921428","display_name":"Crystal (programming language)","level":2,"score":0.5810999870300293},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.553600013256073},{"id":"https://openalex.org/C167966045","wikidata":"https://www.wikidata.org/wiki/Q5532625","display_name":"Generative model","level":3,"score":0.5306000113487244},{"id":"https://openalex.org/C184408114","wikidata":"https://www.wikidata.org/wiki/Q1502022","display_name":"Generative Design","level":3,"score":0.4269999861717224},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.415800005197525},{"id":"https://openalex.org/C2780966255","wikidata":"https://www.wikidata.org/wiki/Q5474306","display_name":"Foundation (evidence)","level":2,"score":0.41110000014305115},{"id":"https://openalex.org/C207467116","wikidata":"https://www.wikidata.org/wiki/Q4385666","display_name":"Inverse","level":2,"score":0.3416999876499176},{"id":"https://openalex.org/C84947059","wikidata":"https://www.wikidata.org/wiki/Q5191417","display_name":"Crystal structure prediction","level":3,"score":0.2874000072479248},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.2676999866962433},{"id":"https://openalex.org/C158525013","wikidata":"https://www.wikidata.org/wiki/Q2593739","display_name":"Fusion","level":2,"score":0.25949999690055847},{"id":"https://openalex.org/C186370098","wikidata":"https://www.wikidata.org/wiki/Q442787","display_name":"Energy (signal processing)","level":2,"score":0.2517000138759613}],"mesh":[],"locations_count":2,"locations":[{"id":"pmh:oai:arXiv.org:2609.26547","doi":null,"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2609.26547","pdf_url":"https://arxiv.org/pdf/2609.26547","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.2609.26547","doi":"https://doi.org/10.48550/arxiv.2609.26547","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2609.26547","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:2609.26547","doi":null,"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2609.26547","pdf_url":"https://arxiv.org/pdf/2609.26547","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/G122673668","display_name":null,"funder_award_id":"DE\u2013AC02\u201305CH11231","funder_id":"https://openalex.org/F4320317220","funder_display_name":"National Energy Research Scientific Computing Center"},{"id":"https://openalex.org/G1286236842","display_name":null,"funder_award_id":"-AC02-05CH11231","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G1677143136","display_name":null,"funder_award_id":"05CH11231","funder_id":"https://openalex.org/F4320317220","funder_display_name":"National Energy Research Scientific Computing Center"},{"id":"https://openalex.org/G1863003419","display_name":null,"funder_award_id":"DEAC02-05CH11231","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"},{"id":"https://openalex.org/G419881185","display_name":null,"funder_award_id":"DEAC02\u201305CH11231","funder_id":"https://openalex.org/F4320332359","funder_display_name":"Office of Science"},{"id":"https://openalex.org/G42916606","display_name":null,"funder_award_id":"DE AC02 05CH11231","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G4501827968","display_name":null,"funder_award_id":"AC02-05CH11231","funder_id":"https://openalex.org/F4320332359","funder_display_name":"Office of Science"},{"id":"https://openalex.org/G498139845","display_name":null,"funder_award_id":"DE-AC02","funder_id":"https://openalex.org/F4320332359","funder_display_name":"Office of Science"},{"id":"https://openalex.org/G5076365615","display_name":null,"funder_award_id":"AC02-05CH11231","funder_id":"https://openalex.org/F4320317220","funder_display_name":"National Energy Research Scientific Computing Center"},{"id":"https://openalex.org/G660579501","display_name":null,"funder_award_id":"DE-AC0205CH11231","funder_id":"https://openalex.org/F4320338287","funder_display_name":"Oak Ridge National Laboratory"},{"id":"https://openalex.org/G6652958823","display_name":null,"funder_award_id":"05CH11231","funder_id":"https://openalex.org/F4320332359","funder_display_name":"Office of Science"},{"id":"https://openalex.org/G6743498378","display_name":null,"funder_award_id":"ERCAP0035988","funder_id":"https://openalex.org/F4320317220","funder_display_name":"National Energy Research Scientific Computing Center"},{"id":"https://openalex.org/G8408932636","display_name":null,"funder_award_id":"ERCAP0031213","funder_id":"https://openalex.org/F4320317220","funder_display_name":"National Energy Research Scientific Computing Center"},{"id":"https://openalex.org/G9001309796","display_name":"Data-Driven Understanding of Grain-Boundary Roles in Self-Healing Perovskites","funder_award_id":"2556184","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"}],"funders":[{"id":"https://openalex.org/F4320306076","display_name":"National Science Foundation","ror":"https://ror.org/021nxhr62"},{"id":"https://openalex.org/F4320306084","display_name":"U.S. Department of Energy","ror":"https://ror.org/01bj3aw27"},{"id":"https://openalex.org/F4320317220","display_name":"National Energy Research Scientific Computing Center","ror":"https://ror.org/05v3mvq14"},{"id":"https://openalex.org/F4320332359","display_name":"Office of Science","ror":"https://ror.org/00mmn6b08"},{"id":"https://openalex.org/F4320338287","display_name":"Oak Ridge National Laboratory","ror":"https://ror.org/01qz5mb56"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W7214066817.pdf","grobid_xml":"https://content.openalex.org/works/W7214066817.grobid-xml"},"referenced_works_count":11,"referenced_works":["https://openalex.org/W2593259535","https://openalex.org/W2886753422","https://openalex.org/W4303647933","https://openalex.org/W4380136697","https://openalex.org/W4393212617","https://openalex.org/W4399511921","https://openalex.org/W4407244599","https://openalex.org/W6948414055","https://openalex.org/W7112195364","https://openalex.org/W7133197796","https://openalex.org/W7133199041"],"related_works":["https://openalex.org/W4404404440","https://openalex.org/W4407186909","https://openalex.org/W4389471480","https://openalex.org/W4415797799","https://openalex.org/W3041603413","https://openalex.org/W4387584247","https://openalex.org/W4415798112","https://openalex.org/W4404404184","https://openalex.org/W4415360071","https://openalex.org/W4417070768"],"abstract_inverted_index":{"Accurate":[0],"generation":[1,93],"of":[2,11,66],"crystal":[3,36,45,92,132],"structures":[4,46],"is":[5,126],"the":[6,9,43,90,102,135],"foundation":[7,155],"to":[8,73,128],"discovery":[10,151],"high-performance":[12],"materials":[13,137,150,158],"for":[14,35,130,148,156],"extreme-environment":[15],"applications,":[16],"such":[17],"as":[18,31],"aerospace,":[19],"additive":[20],"manufacturing,":[21],"and":[22,47,69,80,109,152],"fusion":[23],"energy":[24],"systems.":[25],"Although":[26],"generative":[27,60,86],"modeling":[28],"has":[29,115],"emerged":[30],"a":[32,57,97,110,123,145,154],"promising":[33],"approach":[34],"design,":[37],"its":[38],"performance":[39],"remains":[40],"limited":[41],"by":[42,119],"complex":[44],"diverse":[48],"chemical":[49,81],"compositions.":[50],"In":[51],"this":[52,71],"work,":[53],"we":[54],"develop":[55],"UFO-MGen,":[56],"universal":[58,157],"flow-based":[59],"model":[61],"that":[62,114],"learns":[63],"topological":[64],"features":[65],"Wyckoff":[67],"representations":[68],"leverages":[70],"information":[72],"accurately":[74],"generate":[75],"crystals":[76],"across":[77],"vast":[78],"structural":[79],"spaces.":[82],"Compared":[83],"with":[84],"state-of-the-art":[85],"models,":[87],"UFO-MGen":[88,129,143],"achieves":[89],"highest":[91,103],"success":[94],"rate":[95],"under":[96],"rigorous":[98],"multi-stability":[99],"evaluation":[100],"framework,":[101],"SUN":[104],"(stable,":[105],"unique,":[106],"novel)":[107],"rate,":[108],"remarkable":[111],"extrapolation":[112],"capability":[113],"not":[116],"been":[117],"reported":[118],"previous":[120],"models.":[121],"Furthermore,":[122],"fine-tuning":[124],"module":[125],"implemented":[127],"property-constrained":[131],"generation,":[133],"enabling":[134],"inverse":[136],"design":[138],"toward":[139],"target":[140],"properties.":[141],"The":[142],"opens":[144],"new":[146],"avenue":[147],"accelerated":[149],"providing":[153],"intelligence.":[159]},"counts_by_year":[{"year":2026,"cited_by_count":1}],"updated_date":"2026-11-07T11:25:07.637180","created_date":"2026-09-24T00:00:00"}
