{"id":"https://openalex.org/W4407186909","doi":"https://doi.org/10.48550/arxiv.2502.02582","title":"Open Materials Generation with Stochastic Interpolants","display_name":"Open Materials Generation with Stochastic Interpolants","publication_year":2025,"publication_date":"2025-02-04","ids":{"openalex":"https://openalex.org/W4407186909","doi":"https://doi.org/10.48550/arxiv.2502.02582"},"language":"en","primary_location":{"id":"pmh:oai:arXiv.org:2502.02582","doi":null,"is_oa":true,"landing_page_url":"http://arxiv.org/abs/2502.02582","pdf_url":"https://arxiv.org/pdf/2502.02582","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":"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/2502.02582","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5113893253","display_name":"Philipp H\u00f6llmer","orcid":"https://orcid.org/0000-0002-6800-5954","observed_orcids":["https://orcid.org/0000-0002-6800-5954"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Hoellmer, Philipp","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","observed_orcids":["https://orcid.org/0009-0003-1651-4751"]},"institutions":[{"id":"https://openalex.org/I4210107338","display_name":"Simons Foundation","ror":"https://ror.org/01cmst727","country_code":"US","type":"nonprofit","lineage":["https://openalex.org/I4210107338"]},{"id":"https://openalex.org/I57206974","display_name":"New York University","ror":"https://ror.org/0190ak572","country_code":"US","type":"education","lineage":["https://openalex.org/I57206974"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Egg, Thomas","raw_affiliation_strings":["Center for Soft Matter Research , Department of Physics , New York University , New York 10003 , USA","Simons Center for Computational Physical Chemistry , Department of Chemistry , New York University , New York 10003 , USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Center for Soft Matter Research , Department of Physics , New York University , New York 10003 , USA","institution_ids":["https://openalex.org/I57206974"]},{"raw_affiliation_string":"Simons Center for Computational Physical Chemistry , Department of Chemistry , New York University , New York 10003 , USA","institution_ids":["https://openalex.org/I4210107338"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5014850261","display_name":"Maya M. Martirossyan","orcid":"https://orcid.org/0000-0002-6138-5296","observed_orcids":["https://orcid.org/0000-0002-6138-5296"]},"institutions":[{"id":"https://openalex.org/I4210107338","display_name":"Simons Foundation","ror":"https://ror.org/01cmst727","country_code":"US","type":"nonprofit","lineage":["https://openalex.org/I4210107338"]},{"id":"https://openalex.org/I57206974","display_name":"New York University","ror":"https://ror.org/0190ak572","country_code":"US","type":"education","lineage":["https://openalex.org/I57206974"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Martirossyan, Maya M.","raw_affiliation_strings":["Center for Soft Matter Research , Department of Physics , New York University , New York 10003 , USA","Simons Center for Computational Physical Chemistry , Department of Chemistry , New York University , New York 10003 , USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Center for Soft Matter Research , Department of Physics , New York University , New York 10003 , USA","institution_ids":["https://openalex.org/I57206974"]},{"raw_affiliation_string":"Simons Center for Computational Physical Chemistry , Department of Chemistry , New York University , New York 10003 , USA","institution_ids":["https://openalex.org/I4210107338"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5059518108","display_name":"Eric G. Fuemmeler","orcid":"https://orcid.org/0009-0002-0526-8850","observed_orcids":["https://orcid.org/0009-0002-0526-8850"]},"institutions":[{"id":"https://openalex.org/I130238516","display_name":"University of Minnesota","ror":"https://ror.org/017zqws13","country_code":"US","type":"education","lineage":["https://openalex.org/I130238516"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Fuemmeler, Eric","raw_affiliation_strings":["Department of Aerospace Engineering and Mechanics , University of Minnesota , Minneapolis , MN 55455 , USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Aerospace Engineering and Mechanics , University of Minnesota , Minneapolis , MN 55455 , USA","institution_ids":["https://openalex.org/I130238516"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5057660509","display_name":"Zeren Shui","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I130238516","display_name":"University of Minnesota","ror":"https://ror.org/017zqws13","country_code":"US","type":"education","lineage":["https://openalex.org/I130238516"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Shui, Zeren","raw_affiliation_strings":["Department of Computer Science & Engineering , University of Minnesota , Minneapolis , MN 55455 , USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Computer Science & Engineering , University of Minnesota , Minneapolis , MN 55455 , USA","institution_ids":["https://openalex.org/I130238516"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100729981","display_name":"Amit Kumar Gupta","orcid":"https://orcid.org/0000-0002-7071-7061","observed_orcids":["https://orcid.org/0000-0002-7071-7061"]},"institutions":[{"id":"https://openalex.org/I130238516","display_name":"University of Minnesota","ror":"https://ror.org/017zqws13","country_code":"US","type":"education","lineage":["https://openalex.org/I130238516"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Gupta, Amit","raw_affiliation_strings":["Department of Aerospace Engineering and Mechanics , University of Minnesota , Minneapolis , MN 55455 , USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Aerospace Engineering and Mechanics , University of Minnesota , Minneapolis , MN 55455 , USA","institution_ids":["https://openalex.org/I130238516"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Prakash, Pawan","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I33213144","display_name":"University of Florida","ror":"https://ror.org/02y3ad647","country_code":"US","type":"education","lineage":["https://openalex.org/I33213144"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Prakash, Pawan","raw_affiliation_strings":["Department of Physics , University of Florida , Gainesville , FL 32611 , USA","Quantum Theory Project , University of Florida , Gainesville , FL 32611 , USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physics , University of Florida , Gainesville , FL 32611 , USA","institution_ids":["https://openalex.org/I33213144"]},{"raw_affiliation_string":"Quantum Theory Project , University of Florida , Gainesville , FL 32611 , USA","institution_ids":["https://openalex.org/I33213144"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5116167683","display_name":"Adrian Roitberg","orcid":"https://orcid.org/0000-0003-3963-8784","observed_orcids":["https://orcid.org/0000-0003-3963-8784"]},"institutions":[{"id":"https://openalex.org/I33213144","display_name":"University of Florida","ror":"https://ror.org/02y3ad647","country_code":"US","type":"education","lineage":["https://openalex.org/I33213144"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Roitberg, Adrian","raw_affiliation_strings":["Department of Chemistry , University of Florida , Gainesville , FL 32611 , USA","Quantum Theory Project , University of Florida , Gainesville , FL 32611 , USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry , University of Florida , Gainesville , FL 32611 , USA","institution_ids":["https://openalex.org/I33213144"]},{"raw_affiliation_string":"Quantum Theory Project , University of Florida , Gainesville , FL 32611 , USA","institution_ids":["https://openalex.org/I33213144"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100681146","display_name":"Mingjie Liu","orcid":"https://orcid.org/0000-0002-5341-4448","observed_orcids":["https://orcid.org/0000-0002-5341-4448"]},"institutions":[{"id":"https://openalex.org/I33213144","display_name":"University of Florida","ror":"https://ror.org/02y3ad647","country_code":"US","type":"education","lineage":["https://openalex.org/I33213144"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Liu, Mingjie","raw_affiliation_strings":["Department of Chemistry , University of Florida , Gainesville , FL 32611 , USA","Quantum Theory Project , University of Florida , Gainesville , FL 32611 , USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry , University of Florida , Gainesville , FL 32611 , USA","institution_ids":["https://openalex.org/I33213144"]},{"raw_affiliation_string":"Quantum Theory Project , University of Florida , Gainesville , FL 32611 , USA","institution_ids":["https://openalex.org/I33213144"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5082384108","display_name":"George Karypis","orcid":"https://orcid.org/0000-0003-2753-1437","observed_orcids":["https://orcid.org/0000-0003-2753-1437"]},"institutions":[{"id":"https://openalex.org/I130238516","display_name":"University of Minnesota","ror":"https://ror.org/017zqws13","country_code":"US","type":"education","lineage":["https://openalex.org/I130238516"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Karypis, George","raw_affiliation_strings":["Department of Computer Science & Engineering , University of Minnesota , Minneapolis , MN 55455 , USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Computer Science & Engineering , University of Minnesota , Minneapolis , MN 55455 , USA","institution_ids":["https://openalex.org/I130238516"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5048733359","display_name":"Mark K. Transtrum","orcid":"https://orcid.org/0000-0001-9529-9399","observed_orcids":["https://orcid.org/0000-0001-9529-9399"]},"institutions":[{"id":"https://openalex.org/I100005738","display_name":"Brigham Young University","ror":"https://ror.org/047rhhm47","country_code":"US","type":"education","lineage":["https://openalex.org/I100005738"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Transtrum, Mark","raw_affiliation_strings":["Department of Physics & Astronomy , Brigham Young University , Provo , UT 84602 , USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physics & Astronomy , Brigham Young University , Provo , UT 84602 , USA","institution_ids":["https://openalex.org/I100005738"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5043599635","display_name":"Richard G. Hennig","orcid":"https://orcid.org/0000-0003-4933-7686","observed_orcids":["https://orcid.org/0000-0003-4933-7686"]},"institutions":[{"id":"https://openalex.org/I33213144","display_name":"University of Florida","ror":"https://ror.org/02y3ad647","country_code":"US","type":"education","lineage":["https://openalex.org/I33213144"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Hennig, Richard G.","raw_affiliation_strings":["Department of Materials Science & Engineering , University of Florida , Gainesville , FL 32611 , USA","Quantum Theory Project , University of Florida , Gainesville , FL 32611 , USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Materials Science & Engineering , University of Florida , Gainesville , FL 32611 , USA","institution_ids":["https://openalex.org/I33213144"]},{"raw_affiliation_string":"Quantum Theory Project , University of Florida , Gainesville , FL 32611 , USA","institution_ids":["https://openalex.org/I33213144"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5026881143","display_name":"Ellad B. Tadmor","orcid":"https://orcid.org/0000-0003-3311-6299","observed_orcids":["https://orcid.org/0000-0003-3311-6299"]},"institutions":[{"id":"https://openalex.org/I130238516","display_name":"University of Minnesota","ror":"https://ror.org/017zqws13","country_code":"US","type":"education","lineage":["https://openalex.org/I130238516"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Tadmor, Ellad B.","raw_affiliation_strings":["Department of Aerospace Engineering and Mechanics , University of Minnesota , Minneapolis , MN 55455 , USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Aerospace Engineering and Mechanics , University of Minnesota , Minneapolis , MN 55455 , USA","institution_ids":["https://openalex.org/I130238516"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5003291747","display_name":"Stefano Martiniani","orcid":"https://orcid.org/0000-0003-2028-2175","observed_orcids":["https://orcid.org/0000-0003-2028-2175"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Martiniani, Stefano","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":5,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":true,"cited_by_count":2,"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/T10211","display_name":"Computational Drug Discovery Methods","score":0.0,"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":0.0,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/materials-discovery","display_name":"materials discovery","score":0.7269999980926514},{"id":"https://openalex.org/keywords/generative-models","display_name":"generative models","score":0.574999988079071},{"id":"https://openalex.org/keywords/crystal-structure-prediction","display_name":"crystal structure prediction","score":0.906000018119812},{"id":"https://openalex.org/keywords/flow-matching","display_name":"flow matching","score":0.6620000004768372},{"id":"https://openalex.org/keywords/diffusion-models","display_name":"diffusion models","score":0.9959999918937683},{"id":"https://openalex.org/keywords/periodic-boundary-conditions","display_name":"periodic boundary conditions","score":0.7940000295639038},{"id":"https://openalex.org/keywords/lattice-vectors","display_name":"lattice vectors","score":0.5609999895095825},{"id":"https://openalex.org/keywords/atomic-species","display_name":"atomic species","score":0.42399999499320984}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.40084579586982727}],"mesh":[],"locations_count":2,"locations":[{"id":"pmh:oai:arXiv.org:2502.02582","doi":null,"is_oa":true,"landing_page_url":"http://arxiv.org/abs/2502.02582","pdf_url":"https://arxiv.org/pdf/2502.02582","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":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"text"},{"id":"doi:10.48550/arxiv.2502.02582","doi":"https://doi.org/10.48550/arxiv.2502.02582","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2502.02582","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":null,"raw_source_name":null,"raw_type":"Preprint"}],"best_oa_location":{"id":"pmh:oai:arXiv.org:2502.02582","doi":null,"is_oa":true,"landing_page_url":"http://arxiv.org/abs/2502.02582","pdf_url":"https://arxiv.org/pdf/2502.02582","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":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"text"},"sustainable_development_goals":[],"sustainable_development_goals_aurora":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4407186909.pdf","grobid_xml":"https://content.openalex.org/works/W4407186909.grobid-xml"},"referenced_works_count":0,"referenced_works":[],"related_works":["https://openalex.org/W4391375266","https://openalex.org/W2899084033","https://openalex.org/W2748952813","https://openalex.org/W2390279801","https://openalex.org/W4391913857","https://openalex.org/W2358668433","https://openalex.org/W4396701345","https://openalex.org/W2376932109","https://openalex.org/W2001405890","https://openalex.org/W4396696052"],"abstract_inverted_index":{"The":[0,218],"discovery":[1,45],"of":[2,22,46,65,72,100,166,186,206],"new":[3,184],"materials":[4,16,193,216],"is":[5,221],"essential":[6],"for":[7,13,40,108,132,146,192],"enabling":[8],"technological":[9],"advancements.":[10],"Computational":[11],"approaches":[12],"predicting":[14],"novel":[15],"must":[17],"effectively":[18],"learn":[19],"the":[20,41,62,91,119,187,204],"manifold":[21],"stable":[23],"crystal":[24,101],"structures":[25,102],"within":[26],"an":[27,57,96],"infinite":[28],"design":[29,43],"space.":[30],"We":[31,135],"introduce":[32],"Open":[33],"Materials":[34],"Generation":[35],"(OMatG),":[36],"a":[37,69,183],"unifying":[38],"framework":[39,93],"generative":[42,190],"and":[44,80,103,125,149,159,170,174,198],"inorganic":[47,66],"crystalline":[48],"materials.":[49],"OMatG":[50,181,219],"employs":[51],"stochastic":[52,74],"interpolants":[53],"(SI)":[54],"to":[55,61,106,178,212],"bridge":[56],"arbitrary":[58],"base":[59],"distribution":[60,64],"target":[63],"crystals":[67],"via":[68],"broad":[70],"class":[71],"tunable":[73],"processes,":[75],"encompassing":[76],"both":[77,172],"diffusion":[78],"models":[79],"flow":[81,121,130],"matching":[82,131],"as":[83],"special":[84],"cases.":[85],"In":[86,162],"this":[87],"work,":[88],"we":[89,117,168],"adapt":[90],"SI":[92,120],"by":[94],"integrating":[95],"equivariant":[97],"graph":[98],"representation":[99],"extending":[104],"it":[105],"account":[107],"periodic":[109],"boundary":[110],"conditions":[111],"in":[112,189,215],"unit":[113],"cell":[114],"representations.":[115],"Additionally,":[116],"couple":[118],"over":[122],"spatial":[123],"coordinates":[124],"lattice":[126],"vectors":[127],"with":[128],"discrete":[129],"atomic":[133],"species.":[134],"benchmark":[136],"OMatG's":[137],"performance":[138],"on":[139],"two":[140],"tasks:":[141],"Crystal":[142],"Structure":[143],"Prediction":[144],"(CSP)":[145],"specified":[147],"compositions,":[148],"'de":[150],"novo'":[151],"generation":[152],"(DNG)":[153],"aimed":[154],"at":[155,223],"discovering":[156],"stable,":[157],"novel,":[158],"unique":[160],"structures.":[161],"our":[163],"ground-up":[164],"implementation":[165],"OMatG,":[167],"refine":[169],"extend":[171],"CSP":[173],"DNG":[175],"metrics":[176],"compared":[177],"previous":[179],"works.":[180],"establishes":[182],"state":[185],"art":[188],"modeling":[191],"discovery,":[194],"outperforming":[195],"purely":[196],"flow-based":[197],"diffusion-based":[199],"implementations.":[200],"These":[201],"results":[202],"underscore":[203],"importance":[205],"designing":[207],"flexible":[208],"deep":[209],"learning":[210],"frameworks":[211],"accelerate":[213],"progress":[214],"science.":[217],"code":[220],"available":[222],"https://github.com/FERMat-ML/OMatG.":[224]},"counts_by_year":[{"year":2025,"cited_by_count":2}],"updated_date":"2026-10-14T16:39:01.820549","created_date":"2025-10-10T00:00:00"}
