{"id":"https://openalex.org/W7155209626","doi":"https://doi.org/10.48550/arxiv.2604.19383","title":"Multimodal Transformer for Sample-Aware Prediction of Metal-Organic Framework Properties","display_name":"Multimodal Transformer for Sample-Aware Prediction of Metal-Organic Framework Properties","publication_year":2026,"publication_date":"2026-04-21","ids":{"openalex":"https://openalex.org/W7155209626","doi":"https://doi.org/10.48550/arxiv.2604.19383"},"language":null,"primary_location":{"id":"doi:10.48550/arxiv.2604.19383","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2604.19383","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":"Preprint"},"type":"preprint","indexed_in":["datacite"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://doi.org/10.48550/arxiv.2604.19383","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5134301310","display_name":"Seunghee Han","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Han, Seunghee","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5134308872","display_name":"Jaewoong Lee","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Lee, Jaewoong","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"last","author":{"id":"https://openalex.org/A5134353120","display_name":"Jihan Kim","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Kim, Jihan","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":0,"corresponding_author_ids":[],"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/T10096","display_name":"Metal-Organic Frameworks: Synthesis and Applications","score":0.989799976348877,"subfield":{"id":"https://openalex.org/subfields/1604","display_name":"Inorganic 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/T10096","display_name":"Metal-Organic Frameworks: Synthesis and Applications","score":0.989799976348877,"subfield":{"id":"https://openalex.org/subfields/1604","display_name":"Inorganic 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/T11948","display_name":"Machine Learning in Materials Science","score":0.003100000089034438,"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/T12613","display_name":"X-ray Diffraction in Crystallography","score":0.000699999975040555,"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/transformer","display_name":"Transformer","score":0.503600001335144},{"id":"https://openalex.org/keywords/diffraction","display_name":"Diffraction","score":0.49410000443458557},{"id":"https://openalex.org/keywords/porosity","display_name":"Porosity","score":0.46219998598098755},{"id":"https://openalex.org/keywords/property","display_name":"Property (philosophy)","score":0.4311999976634979},{"id":"https://openalex.org/keywords/representation","display_name":"Representation (politics)","score":0.4284999966621399},{"id":"https://openalex.org/keywords/single-phase","display_name":"Single phase","score":0.3492000102996826}],"concepts":[{"id":"https://openalex.org/C66322947","wikidata":"https://www.wikidata.org/wiki/Q11658","display_name":"Transformer","level":3,"score":0.503600001335144},{"id":"https://openalex.org/C207114421","wikidata":"https://www.wikidata.org/wiki/Q133900","display_name":"Diffraction","level":2,"score":0.49410000443458557},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4668000042438507},{"id":"https://openalex.org/C6648577","wikidata":"https://www.wikidata.org/wiki/Q622669","display_name":"Porosity","level":2,"score":0.46219998598098755},{"id":"https://openalex.org/C189950617","wikidata":"https://www.wikidata.org/wiki/Q937228","display_name":"Property (philosophy)","level":2,"score":0.4311999976634979},{"id":"https://openalex.org/C2776359362","wikidata":"https://www.wikidata.org/wiki/Q2145286","display_name":"Representation (politics)","level":3,"score":0.4284999966621399},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.4124999940395355},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.37040001153945923},{"id":"https://openalex.org/C2989427145","wikidata":"https://www.wikidata.org/wiki/Q260295","display_name":"Single phase","level":2,"score":0.3492000102996826},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.33090001344680786},{"id":"https://openalex.org/C2987423054","wikidata":"https://www.wikidata.org/wiki/Q185553","display_name":"Relative phase","level":3,"score":0.3111000061035156},{"id":"https://openalex.org/C158525013","wikidata":"https://www.wikidata.org/wiki/Q2593739","display_name":"Fusion","level":2,"score":0.2768999934196472},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.27000001072883606},{"id":"https://openalex.org/C2780841128","wikidata":"https://www.wikidata.org/wiki/Q5073781","display_name":"Characterization (materials science)","level":2,"score":0.26969999074935913},{"id":"https://openalex.org/C44280652","wikidata":"https://www.wikidata.org/wiki/Q104837","display_name":"Phase (matter)","level":2,"score":0.2531000077724457},{"id":"https://openalex.org/C2994228675","wikidata":"https://www.wikidata.org/wiki/Q512599","display_name":"Property value","level":3,"score":0.25110000371932983}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.48550/arxiv.2604.19383","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2604.19383","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":"Preprint"}],"best_oa_location":{"id":"doi:10.48550/arxiv.2604.19383","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2604.19383","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":"Preprint"},"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":0,"referenced_works":[],"related_works":[],"abstract_inverted_index":{"Metal-organic":[0],"frameworks":[1],"(MOFs)":[2],"are":[3],"a":[4,16,22,65,177],"major":[5],"target":[6],"of":[7,45,71,191],"machine-learning-based":[8],"property":[9,24,185],"prediction,":[10],"yet":[11],"most":[12],"models":[13,144],"assume":[14],"that":[15,74,157],"single":[17,23],"framework":[18,39],"representation":[19],"maps":[20],"to":[21,109,114,119,143,162,182],"value.":[25],"This":[26],"assumption":[27],"becomes":[28],"problematic":[29],"for":[30,68,129],"experimental":[31,127,137,146,193],"MOFs,":[32],"where":[33],"samples":[34,163],"reported":[35],"as":[36],"the":[37,93,165,189],"same":[38,166],"can":[40],"exhibit":[41],"different":[42,160],"properties":[43,73],"because":[44],"differences":[46],"in":[47],"crystallinity,":[48],"phase":[49],"purity,":[50],"defects,":[51],"and":[52,132,148,151,187],"other":[53],"sample-dependent":[54],"factors.":[55],"Here":[56],"we":[57],"introduce":[58],"Experimental":[59],"X-ray":[60,78],"Diffraction":[61],"Integrated":[62],"Transformer":[63],"(EXIT),":[64],"multimodal":[66],"transformer":[67],"sample-aware":[69,183],"prediction":[70,186],"MOF":[72,85,167,184],"combines":[75],"MOFid":[76,83],"with":[77,106],"diffraction":[79],"(XRD).":[80],"In":[81],"EXIT,":[82],"encodes":[84],"identity,":[86],"whereas":[87],"XRD":[88,108,138,171],"provides":[89],"complementary":[90],"information":[91],"about":[92],"experimentally":[94],"realized":[95],"sample":[96],"state.":[97],"EXIT":[98,122,158],"is":[99,123],"pre-trained":[100],"on":[101,125],"one":[102],"million":[103],"hypothetical":[104],"MOFs":[105],"simulated":[107],"learn":[110],"transferable":[111],"representations,":[112],"leading":[113],"improved":[115],"downstream":[116],"performance":[117,141],"relative":[118,142],"existing":[120],"approaches.":[121],"fine-tuned":[124],"literature-derived":[126],"datasets":[128],"surface":[130],"area":[131],"pore":[133],"volume":[134],"prediction.":[135],"Incorporating":[136],"improves":[139],"predictive":[140],"without":[145],"XRD,":[147],"attention":[149],"analysis":[150],"sample-level":[152],"case":[153],"studies":[154],"further":[155],"show":[156],"assigns":[159],"predictions":[161],"sharing":[164],"identity":[168],"when":[169],"their":[170],"patterns":[172],"differ.":[173],"These":[174],"results":[175],"establish":[176],"practical":[178],"step":[179],"from":[180],"framework-aware":[181],"highlight":[188],"value":[190],"incorporating":[192],"characterization":[194],"into":[195],"porous":[196],"materials":[197],"informatics.":[198]},"counts_by_year":[],"updated_date":"2026-07-01T06:00:48.157686","created_date":"2026-04-23T00:00:00"}
