{"id":"https://openalex.org/W4411936672","doi":"https://doi.org/10.1088/2632-2153/adeb46","title":"Active delta-learning for fast construction of interatomic potentials and stable molecular dynamics simulations","display_name":"Active delta-learning for fast construction of interatomic potentials and stable molecular dynamics simulations","publication_year":2025,"publication_date":"2025-07-02","ids":{"openalex":"https://openalex.org/W4411936672","doi":"https://doi.org/10.1088/2632-2153/adeb46"},"language":"en","primary_location":{"id":"doi:10.1088/2632-2153/adeb46","is_oa":true,"landing_page_url":"https://doi.org/10.1088/2632-2153/adeb46","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/adeb46","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5072421942","display_name":"Yaohuang Huang","orcid":"https://orcid.org/0000-0001-6942-3499"},"institutions":[{"id":"https://openalex.org/I191208505","display_name":"Xiamen University","ror":"https://ror.org/00mcjh785","country_code":"CN","type":"education","lineage":["https://openalex.org/I191208505"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Yaohuang Huang","raw_affiliation_strings":["State Key Laboratory of Physical Chemistry of Solid Surfaces, Department of Chemistry, College of Chemistry and Chemical Engineering, and Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen University, Xiamen 361005, People\u2019s Republic of China"],"raw_orcid":"https://orcid.org/0000-0001-6942-3499","affiliations":[{"raw_affiliation_string":"State Key Laboratory of Physical Chemistry of Solid Surfaces, Department of Chemistry, College of Chemistry and Chemical Engineering, and Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen University, Xiamen 361005, People\u2019s Republic of China","institution_ids":["https://openalex.org/I191208505"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5102916072","display_name":"Yi-Fan Hou","orcid":"https://orcid.org/0000-0001-9188-5323"},"institutions":[{"id":"https://openalex.org/I191208505","display_name":"Xiamen University","ror":"https://ror.org/00mcjh785","country_code":"CN","type":"education","lineage":["https://openalex.org/I191208505"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yi-Fan Hou","raw_affiliation_strings":["State Key Laboratory of Physical Chemistry of Solid Surfaces, Department of Chemistry, College of Chemistry and Chemical Engineering, and Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen University, Xiamen 361005, People\u2019s Republic of China"],"raw_orcid":"https://orcid.org/0000-0001-9188-5323","affiliations":[{"raw_affiliation_string":"State Key Laboratory of Physical Chemistry of Solid Surfaces, Department of Chemistry, College of Chemistry and Chemical Engineering, and Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen University, Xiamen 361005, People\u2019s Republic of China","institution_ids":["https://openalex.org/I191208505"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5063240098","display_name":"Pavlo O. Dral","orcid":"https://orcid.org/0000-0002-2975-9876"},"institutions":[{"id":"https://openalex.org/I191208505","display_name":"Xiamen University","ror":"https://ror.org/00mcjh785","country_code":"CN","type":"education","lineage":["https://openalex.org/I191208505"]},{"id":"https://openalex.org/I3019271933","display_name":"Nicolaus Copernicus University","ror":"https://ror.org/0102mm775","country_code":"PL","type":"education","lineage":["https://openalex.org/I3019271933"]},{"id":"https://openalex.org/I4210086947","display_name":"Institute of Physics","ror":"https://ror.org/000sfad56","country_code":"PL","type":"facility","lineage":["https://openalex.org/I4210086947","https://openalex.org/I99542240"]},{"id":"https://openalex.org/I4210147811","display_name":"Shenzhen Municipal People's Government","ror":"https://ror.org/05rcfc739","country_code":"CN","type":"government","lineage":["https://openalex.org/I4210147811"]}],"countries":["CN","PL"],"is_corresponding":false,"raw_author_name":"Pavlo O Dral","raw_affiliation_strings":["Aitomistic, Shenzhen 518000, People\u2019s Republic of China","Institute of Physics, Faculty of Physics, Astronomy, and Informatics, Nicolaus Copernicus University in Toru\u0144, ul. Grudzi\u0105dzka 5, 87-100 Toru\u0144, Poland","State Key Laboratory of Physical Chemistry of Solid Surfaces, Department of Chemistry, College of Chemistry and Chemical Engineering, and Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen University, Xiamen 361005, People\u2019s Republic of China"],"raw_orcid":"https://orcid.org/0000-0002-2975-9876","affiliations":[{"raw_affiliation_string":"Aitomistic, Shenzhen 518000, People\u2019s Republic of China","institution_ids":["https://openalex.org/I4210147811"]},{"raw_affiliation_string":"Institute of Physics, Faculty of Physics, Astronomy, and Informatics, Nicolaus Copernicus University in Toru\u0144, ul. Grudzi\u0105dzka 5, 87-100 Toru\u0144, Poland","institution_ids":["https://openalex.org/I4210086947","https://openalex.org/I3019271933"]},{"raw_affiliation_string":"State Key Laboratory of Physical Chemistry of Solid Surfaces, Department of Chemistry, College of Chemistry and Chemical Engineering, and Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen University, Xiamen 361005, People\u2019s Republic of China","institution_ids":["https://openalex.org/I191208505"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5072421942"],"corresponding_institution_ids":["https://openalex.org/I191208505"],"apc_list":{"value":1600,"currency":"GBP","value_usd":1962},"apc_paid":{"value":1600,"currency":"GBP","value_usd":1962},"fwci":2.8454,"has_fulltext":false,"cited_by_count":4,"citation_normalized_percentile":{"value":0.90760287,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":91,"max":99},"biblio":{"volume":"6","issue":"3","first_page":"035004","last_page":"035004"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11178","display_name":"Receptor Mechanisms and Signaling","score":0.8276000022888184,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"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"}},"topics":[{"id":"https://openalex.org/T11178","display_name":"Receptor Mechanisms and Signaling","score":0.8276000022888184,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"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"}},{"id":"https://openalex.org/T10682","display_name":"Quantum Computing Algorithms and Architecture","score":0.7760000228881836,"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/T10558","display_name":"Advancements in Semiconductor Devices and Circuit Design","score":0.6960999965667725,"subfield":{"id":"https://openalex.org/subfields/2208","display_name":"Electrical and Electronic Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.7508788108825684},{"id":"https://openalex.org/keywords/interatomic-potential","display_name":"Interatomic potential","score":0.6212249994277954},{"id":"https://openalex.org/keywords/dynamics","display_name":"Dynamics (music)","score":0.4753277599811554},{"id":"https://openalex.org/keywords/chemical-physics","display_name":"Chemical physics","score":0.45858097076416016},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.3952363133430481},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.3813871741294861},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.34952256083488464},{"id":"https://openalex.org/keywords/materials-science","display_name":"Materials science","score":0.3243657946586609},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.09236320853233337}],"concepts":[{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.7508788108825684},{"id":"https://openalex.org/C2776372370","wikidata":"https://www.wikidata.org/wiki/Q3399989","display_name":"Interatomic potential","level":3,"score":0.6212249994277954},{"id":"https://openalex.org/C145912823","wikidata":"https://www.wikidata.org/wiki/Q113558","display_name":"Dynamics (music)","level":2,"score":0.4753277599811554},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.45858097076416016},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.3952363133430481},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.3813871741294861},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.34952256083488464},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.3243657946586609},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.09236320853233337},{"id":"https://openalex.org/C24890656","wikidata":"https://www.wikidata.org/wiki/Q82811","display_name":"Acoustics","level":1,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1088/2632-2153/adeb46","is_oa":true,"landing_page_url":"https://doi.org/10.1088/2632-2153/adeb46","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:7ca137dee62746ab98402fe1c83ccbd8","is_oa":true,"landing_page_url":"https://doaj.org/article/7ca137dee62746ab98402fe1c83ccbd8","pdf_url":null,"source":{"id":"https://openalex.org/S112646816","display_name":"SHILAP Revista de lepidopterolog\u00eda","issn_l":"0300-5267","issn":["0300-5267","2340-4078"],"is_oa":true,"is_in_doaj":true,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Machine Learning: Science and Technology, Vol 6, Iss 3, p 035004 (2025)","raw_type":"article"}],"best_oa_location":{"id":"doi:10.1088/2632-2153/adeb46","is_oa":true,"landing_page_url":"https://doi.org/10.1088/2632-2153/adeb46","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":[{"id":"https://openalex.org/F4320321001","display_name":"National Natural Science Foundation of China","ror":"https://ror.org/01h0zpd94"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":53,"referenced_works":["https://openalex.org/W1969881511","https://openalex.org/W1971044734","https://openalex.org/W2013397876","https://openalex.org/W2025444507","https://openalex.org/W2040975718","https://openalex.org/W2066681184","https://openalex.org/W2114968414","https://openalex.org/W2151752974","https://openalex.org/W2516321997","https://openalex.org/W2541404351","https://openalex.org/W2547447472","https://openalex.org/W2737449748","https://openalex.org/W2785813126","https://openalex.org/W2886916841","https://openalex.org/W2911997094","https://openalex.org/W2954088480","https://openalex.org/W3000999892","https://openalex.org/W3006005697","https://openalex.org/W3010906965","https://openalex.org/W3031028823","https://openalex.org/W3032530299","https://openalex.org/W3035839386","https://openalex.org/W3081403682","https://openalex.org/W3090555547","https://openalex.org/W3119329252","https://openalex.org/W3120951562","https://openalex.org/W3129775554","https://openalex.org/W3133931590","https://openalex.org/W3141927472","https://openalex.org/W3164295949","https://openalex.org/W3173107846","https://openalex.org/W3200588771","https://openalex.org/W3216896057","https://openalex.org/W4223507106","https://openalex.org/W4315631504","https://openalex.org/W4318586268","https://openalex.org/W4385819087","https://openalex.org/W4387010574","https://openalex.org/W4389831747","https://openalex.org/W4391218875","https://openalex.org/W4392553098","https://openalex.org/W4392972313","https://openalex.org/W4396849416","https://openalex.org/W4402101421","https://openalex.org/W4402477242","https://openalex.org/W4402602507","https://openalex.org/W4403082209","https://openalex.org/W4403217577","https://openalex.org/W4407320154","https://openalex.org/W4409506784","https://openalex.org/W4409774403","https://openalex.org/W6843489883","https://openalex.org/W6843569394"],"related_works":["https://openalex.org/W2065856912","https://openalex.org/W2056588690","https://openalex.org/W2695777135","https://openalex.org/W4361289802","https://openalex.org/W1773535258","https://openalex.org/W2281605304","https://openalex.org/W2316398224","https://openalex.org/W4281654480","https://openalex.org/W2940925028","https://openalex.org/W2055894530"],"abstract_inverted_index":{"Abstract":[0],"Active":[1],"learning":[2,23],"(AL)":[3],"requires":[4],"massive":[5],"time":[6],"for":[7,34],"comprehensive":[8],"sampling":[9],"of":[10,21,64,74,115],"complex":[11],"potential":[12],"energy":[13],"surfaces":[14],"to":[15,62,149,155],"achieve":[16],"desirable":[17],"accuracy":[18],"and":[19,38,51,86,104],"stability":[20],"machine":[22],"(ML)":[24],"potentials.":[25],"Here,":[26],"we":[27,68],"develop":[28],"an":[29],"active":[30],"delta-learning":[31,40,59,121,146],"(ADL)":[32],"protocol":[33,122],"speeding":[35],"up":[36],"AL":[37],"building":[39],"models":[41,63,117,129],"yielding":[42],"stable":[43],"simulations.":[44],"ADL":[45,133],"converges":[46],"after":[47],"a":[48,97,105],"few":[49],"iterations":[50,134],"needs":[52],"tenfold":[53],"fewer":[54],"sampled":[55],"points":[56],"than":[57],"without":[58,145],"while":[60],"leading":[61],"similar":[65],"accuracy,":[66],"as":[67],"show":[69],"on":[70],"the":[71,116,120,131,140,150],"test":[72,78],"simulations":[73],"Diels\u2013Alder":[75],"reactions.":[76],"The":[77,112],"reactions":[79],"include":[80],"one":[81,87],"small":[82],"(ethene":[83],"+":[84,92],"1,3-butadiene)":[85],"relatively":[88],"big":[89],"(C":[90],"60":[91],"2,3-dimethyl-1,3-butadiene)":[93],"system,":[94],"treated":[95],"with":[96,119],"target":[98],"density":[99],"functional":[100],"theory":[101],"level":[102],"(U)B3LYP(-D4)/6-31G*":[103],"baseline":[106],"semi-empirical":[107],"quantum":[108],"mechanical":[109],"method,":[110],"GFN2-xTB.":[111],"crucial":[113],"advantage":[114],"built":[118,144],"is":[123],"their":[124],"remarkable":[125],"simulation":[126],"stability:":[127],"even":[128],"from":[130],"initial":[132],"yield":[135],"reasonable":[136],"results.":[137],"In":[138],"contrast,":[139],"pure":[141],"ML":[142],"potentials":[143],"often":[147],"lead":[148],"collapse":[151],"in":[152],"simulations,":[153],"i.e.":[154],"unphysical":[156],"structures.":[157]},"counts_by_year":[{"year":2026,"cited_by_count":3},{"year":2025,"cited_by_count":1}],"updated_date":"2026-02-24T06:16:03.338239","created_date":"2025-10-10T00:00:00"}
