{"id":"https://openalex.org/W7148955859","doi":"https://doi.org/10.48550/arxiv.2604.02270","title":"Crystalite: A Lightweight Transformer for Efficient Crystal Modeling","display_name":"Crystalite: A Lightweight Transformer for Efficient Crystal Modeling","publication_year":2026,"publication_date":"2026-04-02","ids":{"openalex":"https://openalex.org/W7148955859","doi":"https://doi.org/10.48550/arxiv.2604.02270"},"language":"en","primary_location":{"id":"pmh:oai:arXiv.org:2604.02270","doi":null,"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2604.02270","pdf_url":"https://arxiv.org/pdf/2604.02270","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","indexed_in":["arxiv","datacite"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://arxiv.org/pdf/2604.02270","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5119036450","display_name":"Tin Had\u017ei Veljkovi\u0107","orcid":"https://orcid.org/0000-0002-0328-7372","observed_orcids":["https://orcid.org/0000-0002-0328-7372"]},"institutions":[{"id":"https://openalex.org/I4210120115","display_name":"Robert Bosch (United States)","ror":"https://ror.org/02venad53","country_code":"US","type":"company","lineage":["https://openalex.org/I4210120115","https://openalex.org/I889804353"]},{"id":"https://openalex.org/I887064364","display_name":"University of Amsterdam","ror":"https://ror.org/04dkp9463","country_code":"NL","type":"education","lineage":["https://openalex.org/I887064364"]}],"countries":["NL","US"],"is_corresponding":false,"raw_author_name":"Veljkovi\u0107, Tin Had\u017ei","raw_affiliation_strings":["University of Amsterdam ,","UvA-Bosch Delta Lab ,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"University of Amsterdam ,","institution_ids":["https://openalex.org/I887064364"]},{"raw_affiliation_string":"UvA-Bosch Delta Lab ,","institution_ids":["https://openalex.org/I4210120115"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5121207359","display_name":"Joshua Rosenthal","orcid":"https://orcid.org/0009-0005-9556-2982","observed_orcids":["https://orcid.org/0009-0005-9556-2982"]},"institutions":[{"id":"https://openalex.org/I4210120115","display_name":"Robert Bosch (United States)","ror":"https://ror.org/02venad53","country_code":"US","type":"company","lineage":["https://openalex.org/I4210120115","https://openalex.org/I889804353"]},{"id":"https://openalex.org/I887064364","display_name":"University of Amsterdam","ror":"https://ror.org/04dkp9463","country_code":"NL","type":"education","lineage":["https://openalex.org/I887064364"]}],"countries":["NL","US"],"is_corresponding":false,"raw_author_name":"Rosenthal, Joshua","raw_affiliation_strings":["University of Amsterdam ,","UvA-Bosch Delta Lab ,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"University of Amsterdam ,","institution_ids":["https://openalex.org/I887064364"]},{"raw_affiliation_string":"UvA-Bosch Delta Lab ,","institution_ids":["https://openalex.org/I4210120115"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5082425434","display_name":"Ivor Lon\u010dari\u0107","orcid":"https://orcid.org/0000-0002-5554-4641","observed_orcids":["https://orcid.org/0000-0002-5554-4641"]},"institutions":[{"id":"https://openalex.org/I4210123216","display_name":"Ru\u0111er Bo\u0161kovi\u0107 Institute","ror":"https://ror.org/02mw21745","country_code":"HR","type":"facility","lineage":["https://openalex.org/I4210123216"]}],"countries":["HR"],"is_corresponding":false,"raw_author_name":"Lon\u010dari\u0107, Ivor","raw_affiliation_strings":["Ru\u0111er Bo\u0161kovi\u0107 Institute"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Ru\u0111er Bo\u0161kovi\u0107 Institute","institution_ids":["https://openalex.org/I4210123216"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5073129092","display_name":"Jan-Willem van de Meent","orcid":"https://orcid.org/0000-0001-9465-5398","observed_orcids":["https://orcid.org/0000-0001-9465-5398"]},"institutions":[{"id":"https://openalex.org/I4210120115","display_name":"Robert Bosch (United States)","ror":"https://ror.org/02venad53","country_code":"US","type":"company","lineage":["https://openalex.org/I4210120115","https://openalex.org/I889804353"]},{"id":"https://openalex.org/I887064364","display_name":"University of Amsterdam","ror":"https://ror.org/04dkp9463","country_code":"NL","type":"education","lineage":["https://openalex.org/I887064364"]}],"countries":["NL","US"],"is_corresponding":false,"raw_author_name":"van de Meent, Jan-Willem","raw_affiliation_strings":["University of Amsterdam ,","UvA-Bosch Delta Lab ,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"University of Amsterdam ,","institution_ids":["https://openalex.org/I887064364"]},{"raw_affiliation_string":"UvA-Bosch Delta Lab ,","institution_ids":["https://openalex.org/I4210120115"]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":3,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":true,"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":0.9951000213623047,"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":0.9951000213623047,"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":0.0031999999191612005,"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/T10939","display_name":"Crystal Structures and Properties","score":0.00019999999494757503,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/crystal-structure-prediction","display_name":"crystal structure prediction","score":0.9200000166893005},{"id":"https://openalex.org/keywords/diffusion-models","display_name":"diffusion models","score":0.765999972820282},{"id":"https://openalex.org/keywords/transformer","display_name":"transformer models","score":0.6269999742507935},{"id":"https://openalex.org/keywords/inductive-bias","display_name":"inductive bias","score":0.6800000071525574}],"concepts":[{"id":"https://openalex.org/C66322947","wikidata":"https://www.wikidata.org/wiki/Q11658","display_name":"Transformer","level":3,"score":0.6107000112533569},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.46549999713897705},{"id":"https://openalex.org/C2776359362","wikidata":"https://www.wikidata.org/wiki/Q2145286","display_name":"Representation (politics)","level":3,"score":0.352400004863739},{"id":"https://openalex.org/C115624301","wikidata":"https://www.wikidata.org/wiki/Q895901","display_name":"Crystal structure","level":2,"score":0.34360000491142273},{"id":"https://openalex.org/C104065381","wikidata":"https://www.wikidata.org/wiki/Q1002535","display_name":"Geometric modeling","level":2,"score":0.33239999413490295},{"id":"https://openalex.org/C184720557","wikidata":"https://www.wikidata.org/wiki/Q7825049","display_name":"Topology (electrical circuits)","level":2,"score":0.31540000438690186},{"id":"https://openalex.org/C2781285689","wikidata":"https://www.wikidata.org/wiki/Q21921428","display_name":"Crystal (programming language)","level":2,"score":0.31529998779296875},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.30809998512268066},{"id":"https://openalex.org/C108882727","wikidata":"https://www.wikidata.org/wiki/Q2991685","display_name":"Solid modeling","level":2,"score":0.30239999294281006},{"id":"https://openalex.org/C24326235","wikidata":"https://www.wikidata.org/wiki/Q126095","display_name":"Electronic engineering","level":1,"score":0.29420000314712524},{"id":"https://openalex.org/C2265751","wikidata":"https://www.wikidata.org/wiki/Q332007","display_name":"Electromagnetic shielding","level":2,"score":0.2897000014781952},{"id":"https://openalex.org/C171036898","wikidata":"https://www.wikidata.org/wiki/Q256355","display_name":"Equivariant map","level":2,"score":0.2793999910354614},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.25609999895095825},{"id":"https://openalex.org/C132525143","wikidata":"https://www.wikidata.org/wiki/Q141488","display_name":"Graph","level":2,"score":0.25540000200271606},{"id":"https://openalex.org/C167343916","wikidata":"https://www.wikidata.org/wiki/Q6888384","display_name":"Modeling and simulation","level":2,"score":0.2513999938964844}],"mesh":[],"locations_count":2,"locations":[{"id":"pmh:oai:arXiv.org:2604.02270","doi":null,"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2604.02270","pdf_url":"https://arxiv.org/pdf/2604.02270","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.2604.02270","doi":"https://doi.org/10.48550/arxiv.2604.02270","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2604.02270","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":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Preprint"}],"best_oa_location":{"id":"pmh:oai:arXiv.org:2604.02270","doi":null,"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2604.02270","pdf_url":"https://arxiv.org/pdf/2604.02270","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":[],"funders":[],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W7148955859.pdf","grobid_xml":"https://content.openalex.org/works/W7148955859.grobid-xml"},"referenced_works_count":0,"referenced_works":[],"related_works":["https://openalex.org/W7138628693","https://openalex.org/W7077903294","https://openalex.org/W4393212617","https://openalex.org/W7125531477","https://openalex.org/W4399695810","https://openalex.org/W7110850062","https://openalex.org/W4406485166","https://openalex.org/W4385764021","https://openalex.org/W4392970271","https://openalex.org/W7204840411"],"abstract_inverted_index":{"Generative":[0],"models":[1],"for":[2,33],"crystalline":[3,107],"materials":[4],"often":[5],"rely":[6],"on":[7,113],"equivariant":[8],"graph":[9],"neural":[10],"networks,":[11],"which":[12,73],"capture":[13],"geometric":[14,84],"structure":[15,105,115],"well":[16],"but":[17],"are":[18],"costly":[19],"to":[20,24,62,103],"train":[21],"and":[22,58,92,118],"slow":[23],"sample.":[25],"We":[26],"present":[27],"Crystalite,":[28],"a":[29,47,95],"lightweight":[30],"diffusion":[31],"Transformer":[32,97],"crystal":[34,114],"modeling":[35],"built":[36],"around":[37],"two":[38],"simple":[39],"inductive":[40],"biases.":[41,85],"The":[42,65],"first":[43],"is":[44,59,67],"Subatomic":[45],"Tokenization,":[46],"compact":[48],"chemically":[49],"structured":[50],"atom":[51],"representation":[52],"that":[53],"replaces":[54],"high-dimensional":[55],"one-hot":[56],"encodings":[57],"better":[60,101],"suited":[61],"continuous":[63],"diffusion.":[64],"second":[66],"the":[68,90,104,124,130],"Geometry":[69],"Enhancement":[70],"Module":[71],"(GEM),":[72],"injects":[74],"periodic":[75],"minimum-image":[76],"pair":[77],"geometry":[78],"directly":[79],"into":[80],"attention":[81],"through":[82],"additive":[83],"Together,":[86],"these":[87],"components":[88],"preserve":[89],"simplicity":[91],"efficiency":[93],"of":[94,106],"standard":[96],"while":[98,133],"making":[99],"it":[100],"matched":[102],"materials.":[108],"Crystalite":[109],"achieves":[110],"state-of-the-art":[111],"results":[112],"prediction":[116],"benchmarks,":[117],"de":[119],"novo":[120],"generation":[121],"performance,":[122],"attaining":[123],"best":[125],"S.U.N.":[126],"discovery":[127],"score":[128],"among":[129],"evaluated":[131],"baselines":[132],"sampling":[134],"substantially":[135],"faster":[136],"than":[137],"geometry-heavy":[138],"alternatives.":[139]},"counts_by_year":[],"updated_date":"2026-10-28T10:33:24.094632","created_date":"2026-04-04T00:00:00"}