{"id":"https://openalex.org/W4408556840","doi":"https://doi.org/10.1088/2632-2153/adc222","title":"Multi-fidelity transfer learning for quantum chemical data using a robust density functional tight binding baseline","display_name":"Multi-fidelity transfer learning for quantum chemical data using a robust density functional tight binding baseline","publication_year":2025,"publication_date":"2025-03-18","ids":{"openalex":"https://openalex.org/W4408556840","doi":"https://doi.org/10.1088/2632-2153/adc222"},"language":"en","primary_location":{"id":"doi:10.1088/2632-2153/adc222","is_oa":true,"landing_page_url":"https://doi.org/10.1088/2632-2153/adc222","pdf_url":null,"source":{"id":"https://openalex.org/S4210200687","display_name":"Machine Learning Science and Technology","issn_l":"2632-2153","issn":["2632-2153"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320083","host_organization_name":"IOP Publishing","host_organization_lineage":["https://openalex.org/P4310320083","https://openalex.org/P4310311669"],"host_organization_lineage_names":["IOP Publishing","Institute of Physics"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Machine Learning: Science and Technology","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://doi.org/10.1088/2632-2153/adc222","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5030050952","display_name":"Mengnan Cui","orcid":"https://orcid.org/0000-0001-6910-2142"},"institutions":[{"id":"https://openalex.org/I2800875726","display_name":"Fritz Haber Institute of the Max Planck Society","ror":"https://ror.org/03k9qs827","country_code":"DE","type":"facility","lineage":["https://openalex.org/I149899117","https://openalex.org/I2800875726"]},{"id":"https://openalex.org/I54009628","display_name":"University of Bayreuth","ror":"https://ror.org/0234wmv40","country_code":"DE","type":"education","lineage":["https://openalex.org/I54009628"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Mengnan Cui","raw_affiliation_strings":["Fritz Haber Institute of the Max Planck Society, Berlin, Germany","University of Bayreuth, Bavarian Center for Battery Technology (BayBatt), Bayreuth, Germany"],"raw_orcid":"https://orcid.org/0000-0001-6910-2142","affiliations":[{"raw_affiliation_string":"Fritz Haber Institute of the Max Planck Society, Berlin, Germany","institution_ids":["https://openalex.org/I2800875726"]},{"raw_affiliation_string":"University of Bayreuth, Bavarian Center for Battery Technology (BayBatt), Bayreuth, Germany","institution_ids":["https://openalex.org/I54009628"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5024866637","display_name":"Karsten Reuter","orcid":"https://orcid.org/0000-0001-8473-8659"},"institutions":[{"id":"https://openalex.org/I2800875726","display_name":"Fritz Haber Institute of the Max Planck Society","ror":"https://ror.org/03k9qs827","country_code":"DE","type":"facility","lineage":["https://openalex.org/I149899117","https://openalex.org/I2800875726"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Karsten Reuter","raw_affiliation_strings":["Fritz Haber Institute of the Max Planck Society, Berlin, Germany"],"raw_orcid":"https://orcid.org/0000-0001-8473-8659","affiliations":[{"raw_affiliation_string":"Fritz Haber Institute of the Max Planck Society, Berlin, Germany","institution_ids":["https://openalex.org/I2800875726"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5044300693","display_name":"Johannes T. Margraf","orcid":"https://orcid.org/0000-0002-0862-5289"},"institutions":[{"id":"https://openalex.org/I2800875726","display_name":"Fritz Haber Institute of the Max Planck Society","ror":"https://ror.org/03k9qs827","country_code":"DE","type":"facility","lineage":["https://openalex.org/I149899117","https://openalex.org/I2800875726"]},{"id":"https://openalex.org/I54009628","display_name":"University of Bayreuth","ror":"https://ror.org/0234wmv40","country_code":"DE","type":"education","lineage":["https://openalex.org/I54009628"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Johannes T Margraf","raw_affiliation_strings":["Fritz Haber Institute of the Max Planck Society, Berlin, Germany","University of Bayreuth, Bavarian Center for Battery Technology (BayBatt), Bayreuth, Germany"],"raw_orcid":"https://orcid.org/0000-0002-0862-5289","affiliations":[{"raw_affiliation_string":"Fritz Haber Institute of the Max Planck Society, Berlin, Germany","institution_ids":["https://openalex.org/I2800875726"]},{"raw_affiliation_string":"University of Bayreuth, Bavarian Center for Battery Technology (BayBatt), Bayreuth, Germany","institution_ids":["https://openalex.org/I54009628"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5030050952"],"corresponding_institution_ids":["https://openalex.org/I2800875726","https://openalex.org/I54009628"],"apc_list":{"value":1600,"currency":"GBP","value_usd":1962},"apc_paid":{"value":1600,"currency":"GBP","value_usd":1962},"fwci":8.3104,"has_fulltext":false,"cited_by_count":4,"citation_normalized_percentile":{"value":0.96914533,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":96,"max":98},"biblio":{"volume":"6","issue":"1","first_page":"015071","last_page":"015071"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12676","display_name":"Machine Learning and ELM","score":0.7950000166893005,"subfield":{"id":"https://openalex.org/subfields/1702","display_name":"Artificial Intelligence"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T12676","display_name":"Machine Learning and ELM","score":0.7950000166893005,"subfield":{"id":"https://openalex.org/subfields/1702","display_name":"Artificial Intelligence"},"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/T11324","display_name":"Spectroscopy Techniques in Biomedical and Chemical Research","score":0.7786999940872192,"subfield":{"id":"https://openalex.org/subfields/1304","display_name":"Biophysics"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/baseline","display_name":"Baseline (sea)","score":0.6714015603065491},{"id":"https://openalex.org/keywords/fidelity","display_name":"Fidelity","score":0.6503475308418274},{"id":"https://openalex.org/keywords/transfer-of-learning","display_name":"Transfer of learning","score":0.5319505333900452},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.4749612510204315},{"id":"https://openalex.org/keywords/quantum-chemical","display_name":"Quantum chemical","score":0.4612198770046234},{"id":"https://openalex.org/keywords/transfer","display_name":"Transfer (computing)","score":0.4480378031730652},{"id":"https://openalex.org/keywords/density-functional-theory","display_name":"Density functional theory","score":0.4100729823112488},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.2870340347290039},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.23925769329071045},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.21284976601600647},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.13825029134750366},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.1196908950805664},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.11485055088996887},{"id":"https://openalex.org/keywords/telecommunications","display_name":"Telecommunications","score":0.0796113908290863}],"concepts":[{"id":"https://openalex.org/C12725497","wikidata":"https://www.wikidata.org/wiki/Q810247","display_name":"Baseline (sea)","level":2,"score":0.6714015603065491},{"id":"https://openalex.org/C2776459999","wikidata":"https://www.wikidata.org/wiki/Q2119376","display_name":"Fidelity","level":2,"score":0.6503475308418274},{"id":"https://openalex.org/C150899416","wikidata":"https://www.wikidata.org/wiki/Q1820378","display_name":"Transfer of learning","level":2,"score":0.5319505333900452},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4749612510204315},{"id":"https://openalex.org/C2991951333","wikidata":"https://www.wikidata.org/wiki/Q188403","display_name":"Quantum chemical","level":3,"score":0.4612198770046234},{"id":"https://openalex.org/C2776175482","wikidata":"https://www.wikidata.org/wiki/Q1195816","display_name":"Transfer (computing)","level":2,"score":0.4480378031730652},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.4100729823112488},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.2870340347290039},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.23925769329071045},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.21284976601600647},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.13825029134750366},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.1196908950805664},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.11485055088996887},{"id":"https://openalex.org/C76155785","wikidata":"https://www.wikidata.org/wiki/Q418","display_name":"Telecommunications","level":1,"score":0.0796113908290863},{"id":"https://openalex.org/C505870484","wikidata":"https://www.wikidata.org/wiki/Q180538","display_name":"Fishery","level":1,"score":0.0},{"id":"https://openalex.org/C173608175","wikidata":"https://www.wikidata.org/wiki/Q232661","display_name":"Parallel computing","level":1,"score":0.0},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1088/2632-2153/adc222","is_oa":true,"landing_page_url":"https://doi.org/10.1088/2632-2153/adc222","pdf_url":null,"source":{"id":"https://openalex.org/S4210200687","display_name":"Machine Learning Science and Technology","issn_l":"2632-2153","issn":["2632-2153"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320083","host_organization_name":"IOP Publishing","host_organization_lineage":["https://openalex.org/P4310320083","https://openalex.org/P4310311669"],"host_organization_lineage_names":["IOP Publishing","Institute of Physics"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Machine Learning: Science and Technology","raw_type":"journal-article"},{"id":"pmh:oai:doaj.org/article:d0fe50f836cf406b88ecd76d0efb7521","is_oa":true,"landing_page_url":"https://doaj.org/article/d0fe50f836cf406b88ecd76d0efb7521","pdf_url":null,"source":{"id":"https://openalex.org/S4306401280","display_name":"DOAJ (DOAJ: Directory of Open Access Journals)","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-sa","license_id":"https://openalex.org/licenses/cc-by-sa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Machine Learning: Science and Technology, Vol 6, Iss 1, p 015071 (2025)","raw_type":"article"}],"best_oa_location":{"id":"doi:10.1088/2632-2153/adc222","is_oa":true,"landing_page_url":"https://doi.org/10.1088/2632-2153/adc222","pdf_url":null,"source":{"id":"https://openalex.org/S4210200687","display_name":"Machine Learning Science and Technology","issn_l":"2632-2153","issn":["2632-2153"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320083","host_organization_name":"IOP Publishing","host_organization_lineage":["https://openalex.org/P4310320083","https://openalex.org/P4310311669"],"host_organization_lineage_names":["IOP Publishing","Institute of Physics"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Machine Learning: Science and Technology","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":53,"referenced_works":["https://openalex.org/W1971044734","https://openalex.org/W1972135189","https://openalex.org/W1992985800","https://openalex.org/W2008423326","https://openalex.org/W2020072134","https://openalex.org/W2025444507","https://openalex.org/W2083415705","https://openalex.org/W2100052098","https://openalex.org/W2165698076","https://openalex.org/W2527189750","https://openalex.org/W2726670313","https://openalex.org/W2886916841","https://openalex.org/W2923693308","https://openalex.org/W2935741399","https://openalex.org/W2949095042","https://openalex.org/W3034390843","https://openalex.org/W3038008928","https://openalex.org/W3041133507","https://openalex.org/W3084354688","https://openalex.org/W3159653252","https://openalex.org/W3189651386","https://openalex.org/W3210142335","https://openalex.org/W4223940839","https://openalex.org/W4225405705","https://openalex.org/W4282981294","https://openalex.org/W4311404181","https://openalex.org/W4312043350","https://openalex.org/W4313396405","https://openalex.org/W4313545414","https://openalex.org/W4315631504","https://openalex.org/W4318071628","https://openalex.org/W4323811497","https://openalex.org/W4363611035","https://openalex.org/W4385264179","https://openalex.org/W4389866983","https://openalex.org/W4390306067","https://openalex.org/W4392157869","https://openalex.org/W4396695060","https://openalex.org/W4396708749","https://openalex.org/W4399562005","https://openalex.org/W4400734331","https://openalex.org/W4401626986","https://openalex.org/W4405319422","https://openalex.org/W4406237260","https://openalex.org/W6645928510","https://openalex.org/W6683161558","https://openalex.org/W6746151544","https://openalex.org/W6809487511","https://openalex.org/W6838781806","https://openalex.org/W6840001741","https://openalex.org/W6841143912","https://openalex.org/W6859689415","https://openalex.org/W6870263593"],"related_works":["https://openalex.org/W2383111961","https://openalex.org/W2365952365","https://openalex.org/W2352448290","https://openalex.org/W2380820513","https://openalex.org/W2913146933","https://openalex.org/W2372385138","https://openalex.org/W4296359239","https://openalex.org/W2101155126","https://openalex.org/W2043093291","https://openalex.org/W2381850946"],"abstract_inverted_index":{"Abstract":[0],"Machine":[1],"learning":[2,68],"has":[3],"revolutionized":[4],"the":[5,11,22,31,39,64,81,132],"development":[6],"of":[7,24,35,42,66,83,101,159],"interatomic":[8],"potentials":[9],"over":[10],"past":[12],"decade,":[13],"offering":[14],"unparalleled":[15],"computational":[16],"speed":[17],"without":[18],"compromising":[19],"accuracy.":[20],"However,":[21],"performance":[23,65,137],"these":[25],"models":[26,150],"is":[27],"highly":[28],"dependent":[29],"on":[30,148],"quality":[32],"and":[33,76,86,92,161],"amount":[34],"training":[36],"data.":[37],"Consequently,":[38],"current":[40],"scarcity":[41],"high-fidelity":[43],"datasets":[44],"(i.e.":[45],"beyond":[46],"semilocal":[47],"density":[48,120],"functional":[49,121],"theory)":[50],"represents":[51],"a":[52,98,119],"significant":[53],"challenge":[54],"for":[55,73,90,103],"further":[56],"improvement.":[57],"To":[58],"address":[59],"this,":[60,131],"this":[61],"study":[62],"investigates":[63],"transfer":[67],"(TL)":[69],"across":[70],"multiple":[71,84],"fidelities":[72,85],"both":[74],"molecules":[75],"materials.":[77],"Crucially,":[78],"we":[79],"disentangle":[80],"effects":[82],"different":[87],"configuration/chemical":[88],"spaces":[89],"pre-training":[91,160],"fine-tuning,":[93],"in":[94,151],"order":[95],"to":[96,139],"gain":[97],"deeper":[99],"understanding":[100],"TL":[102,146],"chemical":[104,163],"applications.":[105],"This":[106],"reveals":[107],"that":[108],"negative":[109],"transfer,":[110],"driven":[111],"by":[112,154],"noise":[113],"from":[114],"low-fidelity":[115],"methods":[116],"such":[117],"as":[118],"tight":[122],"binding":[123],"baseline,":[124],"can":[125],"significantly":[126],"impact":[127],"fine-tuned":[128],"models.":[129],"Despite":[130],"multi-fidelity":[133],"approach":[134],"demonstrates":[135],"superior":[136],"compared":[138],"single-fidelity":[140],"learning.":[141],"Interestingly,":[142],"it":[143],"even":[144],"outperforms":[145],"based":[147],"foundation":[149],"some":[152],"cases,":[153],"leveraging":[155],"an":[156],"optimal":[157],"overlap":[158],"fine-tuning":[162],"spaces.":[164]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":3}],"updated_date":"2026-05-06T08:25:59.206177","created_date":"2025-10-10T00:00:00"}
