{"id":"https://openalex.org/W7131633330","doi":"https://doi.org/10.48550/arxiv.2602.22086","title":"MBD-ML: Many-body dispersion from machine learning for molecules and materials","display_name":"MBD-ML: Many-body dispersion from machine learning for molecules and materials","publication_year":2026,"publication_date":"2026-02-25","ids":{"openalex":"https://openalex.org/W7131633330","doi":"https://doi.org/10.48550/arxiv.2602.22086"},"language":null,"primary_location":{"id":"pmh:doi:10.48550/arxiv.2602.22086","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/A5126886146","display_name":"Evgeny Moerman","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Moerman, Evgeny","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5126920305","display_name":"Adil Kabylda","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Kabylda, Adil","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5086444216","display_name":"Almaz Khabibrakhmanov","orcid":"https://orcid.org/0000-0003-3148-8064"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Khabibrakhmanov, Almaz","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"last","author":{"id":"https://openalex.org/A5126933322","display_name":"Alexandre Tkatchenko","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Tkatchenko, Alexandre","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":1,"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":0.9930999875068665,"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":0.9930999875068665,"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/T10798","display_name":"Crystallography and molecular interactions","score":0.0007999999797903001,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical 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/T12044","display_name":"Advanced Physical and Chemical Molecular Interactions","score":0.000699999975040555,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical 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/van-der-waals-force","display_name":"van der Waals force","score":0.7718999981880188},{"id":"https://openalex.org/keywords/artificial-neural-network","display_name":"Artificial neural network","score":0.6715999841690063},{"id":"https://openalex.org/keywords/dispersion","display_name":"Dispersion (optics)","score":0.5568000078201294},{"id":"https://openalex.org/keywords/london-dispersion-force","display_name":"London dispersion force","score":0.4250999987125397},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.39890000224113464},{"id":"https://openalex.org/keywords/electronic-structure","display_name":"Electronic structure","score":0.36329999566078186}],"concepts":[{"id":"https://openalex.org/C126061179","wikidata":"https://www.wikidata.org/wiki/Q189627","display_name":"van der Waals force","level":3,"score":0.7718999981880188},{"id":"https://openalex.org/C50644808","wikidata":"https://www.wikidata.org/wiki/Q192776","display_name":"Artificial neural network","level":2,"score":0.6715999841690063},{"id":"https://openalex.org/C177562468","wikidata":"https://www.wikidata.org/wiki/Q182893","display_name":"Dispersion (optics)","level":2,"score":0.5568000078201294},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4999000132083893},{"id":"https://openalex.org/C185424724","wikidata":"https://www.wikidata.org/wiki/Q519418","display_name":"London dispersion force","level":4,"score":0.4250999987125397},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.4205999970436096},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.39890000224113464},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.3758000135421753},{"id":"https://openalex.org/C86025842","wikidata":"https://www.wikidata.org/wiki/Q5358432","display_name":"Electronic structure","level":2,"score":0.36329999566078186},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.34689998626708984},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.323199987411499},{"id":"https://openalex.org/C555008776","wikidata":"https://www.wikidata.org/wiki/Q267298","display_name":"Battery (electricity)","level":3,"score":0.3098999857902527},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.30820000171661377},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.2888000011444092},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.2741999924182892},{"id":"https://openalex.org/C147764199","wikidata":"https://www.wikidata.org/wiki/Q6865248","display_name":"Minification","level":2,"score":0.266400009393692},{"id":"https://openalex.org/C166950319","wikidata":"https://www.wikidata.org/wiki/Q245031","display_name":"Intermolecular force","level":3,"score":0.26330000162124634},{"id":"https://openalex.org/C33267525","wikidata":"https://www.wikidata.org/wiki/Q3977884","display_name":"Van der Waals surface","level":5,"score":0.2535000145435333}],"mesh":[],"locations_count":2,"locations":[{"id":"pmh:doi:10.48550/arxiv.2602.22086","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.2602.22086","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2602.22086","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":"Preprint"}],"best_oa_location":{"id":"pmh:doi:10.48550/arxiv.2602.22086","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":{"Van":[0],"der":[1],"Waals":[2],"(vdW)":[3],"interactions":[4,22,121],"are":[5],"essential":[6],"for":[7,102],"describing":[8],"molecules":[9],"and":[10,15,45,57,95,111,131],"materials,":[11],"from":[12,76],"drug":[13],"design":[14],"catalysis":[16],"to":[17,48],"battery":[18],"applications.":[19],"These":[20],"omnipresent":[21],"must":[23],"also":[24],"be":[25],"accurately":[26],"included":[27],"in":[28],"machine-learned":[29,132],"force":[30,133],"fields.":[31,134],"The":[32],"many-body":[33],"dispersion":[34],"(MBD)":[35],"method":[36,85],"stands":[37],"out":[38],"as":[39,59,127,129],"one":[40],"of":[41,90,118],"the":[42,87,100,116],"most":[43],"accurate":[44],"transferable":[46],"approaches":[47],"capture":[49],"vdW":[50,120],"interactions,":[51],"requiring":[52],"only":[53],"atomic":[54,73,77],"$C_6$":[55],"coefficients":[56],"polarizabilities":[58],"input.":[60],"We":[61],"present":[62],"MBD-ML,":[63],"a":[64,109],"pretrained":[65],"message":[66],"passing":[67],"neural":[68],"network":[69],"that":[70,114],"predicts":[71],"these":[72],"properties":[74],"directly":[75],"structures.":[78],"Through":[79],"seamless":[80],"integration":[81],"with":[82],"libMBD,":[83],"our":[84],"enables":[86],"immediate":[88],"calculation":[89],"MBD-inclusive":[91],"total":[92],"energies,":[93],"forces,":[94],"stress":[96],"tensors.":[97],"By":[98],"eliminating":[99],"need":[101],"intermediate":[103],"electronic":[104,124],"structure":[105,125],"calculations,":[106],"MBD-ML":[107],"offers":[108],"practical":[110],"streamlined":[112],"tool":[113],"simplifies":[115],"incorporation":[117],"state-of-the-art":[119],"into":[122],"any":[123],"code,":[126],"well":[128],"empirical":[130]},"counts_by_year":[{"year":2026,"cited_by_count":1}],"updated_date":"2026-07-01T06:00:48.157686","created_date":"2026-02-27T00:00:00"}