{"id":"https://openalex.org/W7164812227","doi":"https://doi.org/10.48550/arxiv.2606.14003","title":"XRDiff: Crystal Structure Prediction from Powder X-Ray Diffraction Data Using Diffusion Models","display_name":"XRDiff: Crystal Structure Prediction from Powder X-Ray Diffraction Data Using Diffusion Models","publication_year":2026,"publication_date":"2026-06-12","ids":{"openalex":"https://openalex.org/W7164812227","doi":"https://doi.org/10.48550/arxiv.2606.14003"},"language":null,"primary_location":{"id":"doi:10.48550/arxiv.2606.14003","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2606.14003","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,"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.2606.14003","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5009947600","display_name":"Nofit Segal","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Segal, Nofit","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5138664326","display_name":"Mingda Li","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Li, Mingda","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5138676189","display_name":"Benjamin Kurt Miller","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Miller, Benjamin Kurt","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"last","author":{"id":"https://openalex.org/A5138688929","display_name":"Rafael G\u00f3mez-Bombarelli","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"G\u00f3mez-Bombarelli, Rafael","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/T12613","display_name":"X-ray Diffraction in Crystallography","score":0.8962000012397766,"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/T12613","display_name":"X-ray Diffraction in Crystallography","score":0.8962000012397766,"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/T11948","display_name":"Machine Learning in Materials Science","score":0.07450000196695328,"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/T11809","display_name":"Advanced NMR Techniques and Applications","score":0.002899999963119626,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"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/powder-diffraction","display_name":"Powder diffraction","score":0.8676999807357788},{"id":"https://openalex.org/keywords/diffraction","display_name":"Diffraction","score":0.6754999756813049},{"id":"https://openalex.org/keywords/crystal-structure","display_name":"Crystal structure","score":0.5281000137329102},{"id":"https://openalex.org/keywords/encoding","display_name":"Encoding (memory)","score":0.45329999923706055},{"id":"https://openalex.org/keywords/stoichiometry","display_name":"Stoichiometry","score":0.4449000060558319},{"id":"https://openalex.org/keywords/diffusion","display_name":"Diffusion","score":0.439300000667572},{"id":"https://openalex.org/keywords/crystal","display_name":"Crystal (programming language)","score":0.4300999939441681},{"id":"https://openalex.org/keywords/crystal-structure-prediction","display_name":"Crystal structure prediction","score":0.38100001215934753}],"concepts":[{"id":"https://openalex.org/C185039092","wikidata":"https://www.wikidata.org/wiki/Q376044","display_name":"Powder diffraction","level":2,"score":0.8676999807357788},{"id":"https://openalex.org/C207114421","wikidata":"https://www.wikidata.org/wiki/Q133900","display_name":"Diffraction","level":2,"score":0.6754999756813049},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.5692999958992004},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.550599992275238},{"id":"https://openalex.org/C115624301","wikidata":"https://www.wikidata.org/wiki/Q895901","display_name":"Crystal structure","level":2,"score":0.5281000137329102},{"id":"https://openalex.org/C125411270","wikidata":"https://www.wikidata.org/wiki/Q18653","display_name":"Encoding (memory)","level":2,"score":0.45329999923706055},{"id":"https://openalex.org/C144082473","wikidata":"https://www.wikidata.org/wiki/Q213185","display_name":"Stoichiometry","level":2,"score":0.4449000060558319},{"id":"https://openalex.org/C69357855","wikidata":"https://www.wikidata.org/wiki/Q163214","display_name":"Diffusion","level":2,"score":0.439300000667572},{"id":"https://openalex.org/C2781285689","wikidata":"https://www.wikidata.org/wiki/Q21921428","display_name":"Crystal (programming language)","level":2,"score":0.4300999939441681},{"id":"https://openalex.org/C84947059","wikidata":"https://www.wikidata.org/wiki/Q5191417","display_name":"Crystal structure prediction","level":3,"score":0.38100001215934753},{"id":"https://openalex.org/C50515024","wikidata":"https://www.wikidata.org/wiki/Q826582","display_name":"X-ray crystallography","level":3,"score":0.3790999948978424},{"id":"https://openalex.org/C44280652","wikidata":"https://www.wikidata.org/wiki/Q104837","display_name":"Phase (matter)","level":2,"score":0.36160001158714294},{"id":"https://openalex.org/C99498987","wikidata":"https://www.wikidata.org/wiki/Q2210247","display_name":"Noise (video)","level":3,"score":0.3490000069141388},{"id":"https://openalex.org/C207467116","wikidata":"https://www.wikidata.org/wiki/Q4385666","display_name":"Inverse","level":2,"score":0.34369999170303345},{"id":"https://openalex.org/C177148314","wikidata":"https://www.wikidata.org/wiki/Q170084","display_name":"Generalization","level":2,"score":0.32499998807907104},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.2962000072002411},{"id":"https://openalex.org/C113709186","wikidata":"https://www.wikidata.org/wiki/Q5986738","display_name":"Icosahedral symmetry","level":2,"score":0.28949999809265137},{"id":"https://openalex.org/C73922627","wikidata":"https://www.wikidata.org/wiki/Q754943","display_name":"Single crystal","level":2,"score":0.2816999852657318},{"id":"https://openalex.org/C2779114463","wikidata":"https://www.wikidata.org/wiki/Q7236014","display_name":"Powder mixture","level":3,"score":0.28049999475479126},{"id":"https://openalex.org/C138999460","wikidata":"https://www.wikidata.org/wiki/Q787619","display_name":"Solid solution","level":2,"score":0.271699994802475},{"id":"https://openalex.org/C2780841128","wikidata":"https://www.wikidata.org/wiki/Q5073781","display_name":"Characterization (materials science)","level":2,"score":0.2662000060081482},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.2621999979019165},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.25529998540878296}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.48550/arxiv.2606.14003","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2606.14003","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,"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.2606.14003","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2606.14003","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,"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":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":0,"referenced_works":[],"related_works":[],"abstract_inverted_index":{"Determining":[0],"the":[1,32,46,62,88,96,105,137,151,199,210,226],"crystal":[2,68,82,231],"structure":[3,34,59,143,232],"of":[4,48,102,121,136],"a":[5,15,55,77,92,122,154,171,189,219],"material":[6],"from":[7,35,64,84,234],"its":[8],"powder":[9],"X-ray":[10],"diffraction":[11,36,138],"(PXRD)":[12],"pattern":[13],"is":[14,22],"central":[16],"challenge":[17],"in":[18,91,104,215],"materials":[19],"science.":[20],"PXRD":[21,65,85,217,236],"an":[23,40,175],"accessible":[24],"and":[25,60,99,118,212,221],"widely":[26],"used":[27],"characterization":[28],"technique,":[29],"yet":[30],"recovering":[31],"atomic":[33,58],"data":[37],"requires":[38],"solving":[39],"underdetermined":[41],"inverse":[42],"problem":[43],"due":[44],"to":[45,67,159,166,198,209],"loss":[47],"phase":[49],"information.":[50],"Generative":[51],"modeling":[52],"can":[53],"provide":[54],"prior":[56],"over":[57],"learn":[61],"mapping":[63,156],"patterns":[66],"structures":[69,83],"via":[70],"simulated":[71,147],"structure-spectrum":[72],"pairs.":[73],"We":[74,108],"present":[75,214],"XRDiff,":[76],"diffusion":[78],"model":[79,152,190],"that":[80,130,150,206],"recovers":[81],"given":[86,123],"either":[87],"stoichiometry":[89,114],"or,":[90],"more":[93],"challenging":[94],"setting,":[95],"elemental":[97],"constituents":[98],"total":[100],"number":[101],"atoms":[103],"unit":[106],"cell.":[107],"evaluate":[109],"on":[110,146,178,192],"datasets":[111],"where":[112],"each":[113],"has":[115],"multiple":[116],"polymorphs":[117,120],"all":[119],"composition":[124,242],"are":[125],"held":[126],"out":[127],"together,":[128],"ensuring":[129],"high":[131],"performance":[132],"reflects":[133],"genuine":[134],"use":[135],"signal.":[139],"XRDiff":[140],"achieves":[141],"strong":[142],"recovery":[144],"rates":[145],"benchmarks,":[148],"indicating":[149],"learns":[153],"spectrum-to-structure":[155],"precise":[157],"enough":[158],"differentiate":[160],"between":[161],"polymorphs.":[162],"To":[163],"address":[164],"generalization":[165],"experimental":[167,200,235],"data,":[168],"we":[169],"compare":[170],"full-spectrum":[172],"encoding":[173,176,183],"against":[174],"based":[177],"peak":[179],"descriptors.":[180],"The":[181],"peak-based":[182],"generalizes":[184],"substantially":[185],"better,":[186],"outperforming":[187],"even":[188],"trained":[191],"full":[193,238],"spectra":[194],"with":[195,237],"augmentations":[196],"fitted":[197],"noise":[201,211],"distribution.":[202],"These":[203],"results":[204],"demonstrate":[205],"representations":[207],"robust":[208],"artifacts":[213],"real-world":[216],"offer":[218],"practical":[220],"scalable":[222],"path":[223],"toward":[224],"closing":[225],"simulation-to-experiment":[227],"gap,":[228],"enabling":[229],"zero-shot":[230],"solution":[233],"or":[239],"partial":[240],"chemical":[241],"input.":[243]},"counts_by_year":[],"updated_date":"2026-07-28T07:46:37.118299","created_date":"2026-06-16T00:00:00"}