{"id":"https://openalex.org/W7130604423","doi":"https://doi.org/10.48550/arxiv.2602.16020","title":"MolCrystalFlow: Molecular Crystal Structure Prediction via Flow Matching","display_name":"MolCrystalFlow: Molecular Crystal Structure Prediction via Flow Matching","publication_year":2026,"publication_date":"2026-02-17","ids":{"openalex":"https://openalex.org/W7130604423","doi":"https://doi.org/10.48550/arxiv.2602.16020"},"language":null,"primary_location":{"id":"pmh:doi:10.48550/arxiv.2602.16020","is_oa":true,"landing_page_url":null,"pdf_url":null,"source":{"id":"https://openalex.org/S4406922384","display_name":"Open MIND","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","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","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":null,"any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5126395038","display_name":"Cheng Zeng","orcid":null},"institutions":[],"countries":[],"is_corresponding":true,"raw_author_name":"Zeng, Cheng","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5010468722","display_name":"Harry W. Sullivan","orcid":"https://orcid.org/0009-0009-4062-6132"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Sullivan, Harry W.","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5092597760","display_name":"Thomas Egg","orcid":"https://orcid.org/0009-0003-1651-4751"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Egg, Thomas","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5014850261","display_name":"Maya M. Martirossyan","orcid":"https://orcid.org/0000-0002-6138-5296"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Martirossyan, Maya M.","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5126419800","display_name":"Philipp H\u00f6llmer","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"H\u00f6llmer, Philipp","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5113206277","display_name":"Jirui Jin","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Jin, Jirui","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5043599635","display_name":"Richard G. Hennig","orcid":"https://orcid.org/0000-0003-4933-7686"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Hennig, Richard G.","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5126367377","display_name":"Adrian Roitberg","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Roitberg, Adrian","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5126400782","display_name":"Stefano Martiniani","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Martiniani, Stefano","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5026881143","display_name":"Ellad B. Tadmor","orcid":"https://orcid.org/0000-0003-3311-6299"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Tadmor, Ellad B.","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"last","author":{"id":"https://openalex.org/A5123304747","display_name":"Mingjie Liu","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Liu, Mingjie","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":11,"corresponding_author_ids":["https://openalex.org/A5126395038"],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":false,"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/T11948","display_name":"Machine Learning in Materials Science","score":0.9057999849319458,"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":0.9057999849319458,"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/T10211","display_name":"Computational Drug Discovery Methods","score":0.014800000004470348,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"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/T10578","display_name":"Supramolecular Chemistry and Complexes","score":0.009499999694526196,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/intermolecular-force","display_name":"Intermolecular force","score":0.6180999875068665},{"id":"https://openalex.org/keywords/intramolecular-force","display_name":"Intramolecular force","score":0.5759000182151794},{"id":"https://openalex.org/keywords/crystal","display_name":"Crystal (programming language)","score":0.5570999979972839},{"id":"https://openalex.org/keywords/crystal-structure","display_name":"Crystal structure","score":0.534600019454956},{"id":"https://openalex.org/keywords/molecular-graph","display_name":"Molecular graph","score":0.5315999984741211},{"id":"https://openalex.org/keywords/crystal-structure-prediction","display_name":"Crystal structure prediction","score":0.5116000175476074},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.4871000051498413},{"id":"https://openalex.org/keywords/generative-grammar","display_name":"Generative grammar","score":0.4837000072002411},{"id":"https://openalex.org/keywords/generative-model","display_name":"Generative model","score":0.4659000039100647}],"concepts":[{"id":"https://openalex.org/C166950319","wikidata":"https://www.wikidata.org/wiki/Q245031","display_name":"Intermolecular force","level":3,"score":0.6180999875068665},{"id":"https://openalex.org/C75079739","wikidata":"https://www.wikidata.org/wiki/Q1571801","display_name":"Intramolecular force","level":2,"score":0.5759000182151794},{"id":"https://openalex.org/C2781285689","wikidata":"https://www.wikidata.org/wiki/Q21921428","display_name":"Crystal (programming language)","level":2,"score":0.5570999979972839},{"id":"https://openalex.org/C115624301","wikidata":"https://www.wikidata.org/wiki/Q895901","display_name":"Crystal structure","level":2,"score":0.534600019454956},{"id":"https://openalex.org/C2780022179","wikidata":"https://www.wikidata.org/wiki/Q1986794","display_name":"Molecular graph","level":3,"score":0.5315999984741211},{"id":"https://openalex.org/C84947059","wikidata":"https://www.wikidata.org/wiki/Q5191417","display_name":"Crystal structure prediction","level":3,"score":0.5116000175476074},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.4871000051498413},{"id":"https://openalex.org/C39890363","wikidata":"https://www.wikidata.org/wiki/Q36108","display_name":"Generative grammar","level":2,"score":0.4837000072002411},{"id":"https://openalex.org/C167966045","wikidata":"https://www.wikidata.org/wiki/Q5532625","display_name":"Generative model","level":3,"score":0.4659000039100647},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.43860000371932983},{"id":"https://openalex.org/C41608201","wikidata":"https://www.wikidata.org/wiki/Q980509","display_name":"Embedding","level":2,"score":0.42320001125335693},{"id":"https://openalex.org/C178910836","wikidata":"https://www.wikidata.org/wiki/Q2196961","display_name":"Molecular model","level":2,"score":0.39719998836517334},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3824000060558319},{"id":"https://openalex.org/C165818556","wikidata":"https://www.wikidata.org/wiki/Q213488","display_name":"Geodesic","level":2,"score":0.36910000443458557},{"id":"https://openalex.org/C146599234","wikidata":"https://www.wikidata.org/wiki/Q511093","display_name":"Centroid","level":2,"score":0.3686999976634979},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.3499000072479248},{"id":"https://openalex.org/C5716244","wikidata":"https://www.wikidata.org/wiki/Q5191408","display_name":"Crystal engineering","level":4,"score":0.3450999855995178},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.33730000257492065},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.328000009059906},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.31360000371932983},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.2922999858856201},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.2906999886035919},{"id":"https://openalex.org/C165064840","wikidata":"https://www.wikidata.org/wiki/Q1321061","display_name":"Matching (statistics)","level":2,"score":0.28610000014305115},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.28360000252723694},{"id":"https://openalex.org/C185798385","wikidata":"https://www.wikidata.org/wiki/Q1161707","display_name":"Benchmark (surveying)","level":2,"score":0.2818000018596649},{"id":"https://openalex.org/C179303850","wikidata":"https://www.wikidata.org/wiki/Q4300362","display_name":"Molecular recognition","level":3,"score":0.27900001406669617},{"id":"https://openalex.org/C2781204021","wikidata":"https://www.wikidata.org/wiki/Q6497091","display_name":"Lattice (music)","level":2,"score":0.2743000090122223},{"id":"https://openalex.org/C193547582","wikidata":"https://www.wikidata.org/wiki/Q911331","display_name":"Molecular geometry","level":3,"score":0.272599995136261},{"id":"https://openalex.org/C45374587","wikidata":"https://www.wikidata.org/wiki/Q12525525","display_name":"Computation","level":2,"score":0.2567000091075897},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.2565000057220459},{"id":"https://openalex.org/C50644808","wikidata":"https://www.wikidata.org/wiki/Q192776","display_name":"Artificial neural network","level":2,"score":0.2515000104904175},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.25110000371932983}],"mesh":[],"locations_count":2,"locations":[{"id":"pmh:doi:10.48550/arxiv.2602.16020","is_oa":true,"landing_page_url":null,"pdf_url":null,"source":{"id":"https://openalex.org/S4406922384","display_name":"Open MIND","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","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Article"},{"id":"doi:10.48550/arxiv.2602.16020","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2602.16020","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":null,"is_accepted":false,"is_published":null,"raw_source_name":null,"raw_type":"article"}],"best_oa_location":{"id":"pmh:doi:10.48550/arxiv.2602.16020","is_oa":true,"landing_page_url":null,"pdf_url":null,"source":{"id":"https://openalex.org/S4406922384","display_name":"Open MIND","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","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","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":{"Molecular":[0],"crystal":[1,59,135,162],"structure":[2,29,60,127,163],"prediction":[3],"represents":[4],"a":[5,53,115,125],"grand":[6],"challenge":[7],"in":[8],"computational":[9],"chemistry":[10],"due":[11],"to":[12,41,159],"large":[13],"sizes":[14],"of":[15,151,172],"constituent":[16],"molecules":[17,72],"and":[18,21,35,76,84,88,101,124],"complex":[19],"intra-":[20],"intermolecular":[22,68],"interactions.":[23],"While":[24],"generative":[25,55,117,170],"modeling":[26],"has":[27],"revolutionized":[28],"discovery":[30,171],"for":[31,57,120,168],"molecules,":[32],"inorganic":[33],"solids,":[34],"metal-organic":[36],"frameworks,":[37],"extending":[38],"such":[39],"approaches":[40],"fully":[42],"periodic":[43,122],"molecular":[44,58,82,134,161,173],"crystals":[45,123],"is":[46],"still":[47],"elusive.":[48],"Here,":[49],"we":[50],"present":[51],"MolCrystalFlow,":[52],"flow-based":[54],"model":[56,113,118,153],"prediction.":[61],"The":[62],"framework":[63],"disentangles":[64],"intramolecular":[65],"complexity":[66],"from":[67],"packing":[69],"by":[70],"embedding":[71],"as":[73],"rigid":[74],"bodies":[75],"jointly":[77],"learning":[78,157],"the":[79,166],"lattice":[80],"matrix,":[81],"orientations,":[83],"centroid":[85],"positions.":[86],"Centroids":[87],"orientations":[89],"are":[90],"represented":[91],"on":[92,131],"their":[93],"native":[94],"Riemannian":[95],"manifolds,":[96],"allowing":[97],"geodesic":[98],"flow":[99],"construction":[100],"graph":[102],"neural":[103],"network":[104],"operations":[105],"that":[106],"respects":[107],"geometric":[108],"symmetries.":[109],"We":[110,146],"benchmark":[111],"our":[112],"against":[114,144],"state-of-the-art":[116],"(MOFFlow)":[119],"large-size":[121],"rule-based":[126],"generation":[128],"method":[129],"(Genarris)":[130],"two":[132],"open-source":[133],"datasets.":[136],"MolCrystalFlow":[137,152],"outperforms":[138],"MOFFlow":[139],"while":[140],"achieving":[141],"competitive":[142],"performance":[143],"Genarris.":[145],"also":[147],"demonstrate":[148],"an":[149],"integration":[150],"with":[154],"universal":[155],"machine":[156],"potential":[158],"accelerate":[160],"prediction,":[164],"paving":[165],"way":[167],"data-driven":[169],"crystals.":[174]},"counts_by_year":[],"updated_date":"2026-05-05T08:41:31.759640","created_date":"2026-02-20T00:00:00"}
