{"id":"https://openalex.org/W4212895384","doi":"https://doi.org/10.1088/2632-2153/ac568d","title":"Kernel charge equilibration: efficient and accurate prediction of molecular dipole moments with a machine-learning enhanced electron density model","display_name":"Kernel charge equilibration: efficient and accurate prediction of molecular dipole moments with a machine-learning enhanced electron density model","publication_year":2022,"publication_date":"2022-02-18","ids":{"openalex":"https://openalex.org/W4212895384","doi":"https://doi.org/10.1088/2632-2153/ac568d"},"language":"en","primary_location":{"id":"doi:10.1088/2632-2153/ac568d","is_oa":true,"landing_page_url":"https://doi.org/10.1088/2632-2153/ac568d","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/ac568d","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5041078400","display_name":"Carsten G. Staacke","orcid":"https://orcid.org/0000-0002-6846-3808"},"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":"Carsten G Staacke","raw_affiliation_strings":["Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany","institution_ids":["https://openalex.org/I2800875726"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5034581758","display_name":"Simon Wengert","orcid":"https://orcid.org/0000-0002-8008-1482"},"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":"Simon Wengert","raw_affiliation_strings":["Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany","institution_ids":["https://openalex.org/I2800875726"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5033163474","display_name":"Christian K\u00fcnkel","orcid":"https://orcid.org/0000-0002-0612-1706"},"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":"Christian Kunkel","raw_affiliation_strings":["Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany","institution_ids":["https://openalex.org/I2800875726"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5110933824","display_name":"G\u00e1bor Cs\u00e1nyi","orcid":null},"institutions":[{"id":"https://openalex.org/I241749","display_name":"University of Cambridge","ror":"https://ror.org/013meh722","country_code":"GB","type":"education","lineage":["https://openalex.org/I241749"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"G\u00e1bor Cs\u00e1nyi","raw_affiliation_strings":["Engineering Laboratory, University of Cambridge, Cambridge, CB2 1PZ, United Kingdom"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Engineering Laboratory, University of Cambridge, Cambridge, CB2 1PZ, United Kingdom","institution_ids":["https://openalex.org/I241749"]}]},{"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-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 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"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Johannes T Margraf","raw_affiliation_strings":["Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany"],"raw_orcid":"https://orcid.org/0000-0002-0862-5289","affiliations":[{"raw_affiliation_string":"Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany","institution_ids":["https://openalex.org/I2800875726"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":6,"corresponding_author_ids":["https://openalex.org/A5044300693"],"corresponding_institution_ids":["https://openalex.org/I2800875726"],"apc_list":{"value":1600,"currency":"GBP","value_usd":1962},"apc_paid":{"value":1600,"currency":"GBP","value_usd":1962},"fwci":2.7143,"has_fulltext":false,"cited_by_count":41,"citation_normalized_percentile":{"value":0.91022746,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":97,"max":100},"biblio":{"volume":"3","issue":"1","first_page":"015032","last_page":"015032"},"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":0.9980000257492065,"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/T10798","display_name":"Crystallography and molecular interactions","score":0.9879000186920166,"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/dipole","display_name":"Dipole","score":0.7116953134536743},{"id":"https://openalex.org/keywords/kernel","display_name":"Kernel (algebra)","score":0.6936229467391968},{"id":"https://openalex.org/keywords/electronegativity","display_name":"Electronegativity","score":0.5695779323577881},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.550105631351471},{"id":"https://openalex.org/keywords/charge","display_name":"Charge (physics)","score":0.5288829803466797},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.4921945631504059},{"id":"https://openalex.org/keywords/range","display_name":"Range (aeronautics)","score":0.46115872263908386},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.36042487621307373},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.3594309091567993},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.35147976875305176},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.33476507663726807},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.3336126208305359},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.30308863520622253},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.26429104804992676},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.22543129324913025},{"id":"https://openalex.org/keywords/materials-science","display_name":"Materials science","score":0.14660444855690002}],"concepts":[{"id":"https://openalex.org/C173523689","wikidata":"https://www.wikidata.org/wiki/Q215589","display_name":"Dipole","level":2,"score":0.7116953134536743},{"id":"https://openalex.org/C74193536","wikidata":"https://www.wikidata.org/wiki/Q574844","display_name":"Kernel (algebra)","level":2,"score":0.6936229467391968},{"id":"https://openalex.org/C177293861","wikidata":"https://www.wikidata.org/wiki/Q78974","display_name":"Electronegativity","level":2,"score":0.5695779323577881},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.550105631351471},{"id":"https://openalex.org/C188082385","wikidata":"https://www.wikidata.org/wiki/Q73792","display_name":"Charge (physics)","level":2,"score":0.5288829803466797},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4921945631504059},{"id":"https://openalex.org/C204323151","wikidata":"https://www.wikidata.org/wiki/Q905424","display_name":"Range (aeronautics)","level":2,"score":0.46115872263908386},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.36042487621307373},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.3594309091567993},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.35147976875305176},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.33476507663726807},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.3336126208305359},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.30308863520622253},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.26429104804992676},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.22543129324913025},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.14660444855690002},{"id":"https://openalex.org/C114614502","wikidata":"https://www.wikidata.org/wiki/Q76592","display_name":"Combinatorics","level":1,"score":0.0},{"id":"https://openalex.org/C159985019","wikidata":"https://www.wikidata.org/wiki/Q181790","display_name":"Composite material","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1088/2632-2153/ac568d","is_oa":true,"landing_page_url":"https://doi.org/10.1088/2632-2153/ac568d","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"}],"best_oa_location":{"id":"doi:10.1088/2632-2153/ac568d","is_oa":true,"landing_page_url":"https://doi.org/10.1088/2632-2153/ac568d","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":[{"id":"https://openalex.org/G7036623130","display_name":null,"funder_award_id":"EXC 2089/1-390776260","funder_id":"https://openalex.org/F4320320879","funder_display_name":"Deutsche Forschungsgemeinschaft"}],"funders":[{"id":"https://openalex.org/F4320320879","display_name":"Deutsche Forschungsgemeinschaft","ror":"https://ror.org/018mejw64"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":69,"referenced_works":["https://openalex.org/W1596185547","https://openalex.org/W1650728208","https://openalex.org/W1984845825","https://openalex.org/W1993383767","https://openalex.org/W2002261888","https://openalex.org/W2008517160","https://openalex.org/W2008708918","https://openalex.org/W2019281751","https://openalex.org/W2025444507","https://openalex.org/W2026301964","https://openalex.org/W2029413789","https://openalex.org/W2061453124","https://openalex.org/W2067319108","https://openalex.org/W2067718414","https://openalex.org/W2077181304","https://openalex.org/W2080635178","https://openalex.org/W2083415705","https://openalex.org/W2083956694","https://openalex.org/W2100275150","https://openalex.org/W2104489082","https://openalex.org/W2151334055","https://openalex.org/W2155155530","https://openalex.org/W2170006871","https://openalex.org/W2520022941","https://openalex.org/W2527189750","https://openalex.org/W2593724699","https://openalex.org/W2620687153","https://openalex.org/W2739439285","https://openalex.org/W2755159604","https://openalex.org/W2757878424","https://openalex.org/W2768213699","https://openalex.org/W2780173879","https://openalex.org/W2810026216","https://openalex.org/W2883239328","https://openalex.org/W2884817966","https://openalex.org/W2885841934","https://openalex.org/W2900179474","https://openalex.org/W2909595621","https://openalex.org/W2923693308","https://openalex.org/W2967766509","https://openalex.org/W2971894235","https://openalex.org/W2972006524","https://openalex.org/W2976720228","https://openalex.org/W3003486042","https://openalex.org/W3013697879","https://openalex.org/W3033241142","https://openalex.org/W3036812681","https://openalex.org/W3043479795","https://openalex.org/W3049272068","https://openalex.org/W3086372695","https://openalex.org/W3090555547","https://openalex.org/W3093036756","https://openalex.org/W3094905049","https://openalex.org/W3099950071","https://openalex.org/W3100839762","https://openalex.org/W3101744125","https://openalex.org/W3103502300","https://openalex.org/W3120580474","https://openalex.org/W3121252325","https://openalex.org/W3123322699","https://openalex.org/W3133931590","https://openalex.org/W3141927472","https://openalex.org/W3189164715","https://openalex.org/W3197886297","https://openalex.org/W3211304604","https://openalex.org/W4287586570","https://openalex.org/W4287828570","https://openalex.org/W6771809849","https://openalex.org/W6785882513"],"related_works":["https://openalex.org/W3089936095","https://openalex.org/W2074507056","https://openalex.org/W2147450578","https://openalex.org/W2040906673","https://openalex.org/W2000344554","https://openalex.org/W1972523491","https://openalex.org/W2080844147","https://openalex.org/W1971627666","https://openalex.org/W2074535140","https://openalex.org/W2010286676"],"abstract_inverted_index":{"Abstract":[0],"State-of-the-art":[1],"machine":[2],"learning":[3],"(ML)":[4],"interatomic":[5],"potentials":[6],"use":[7],"local":[8],"representations":[9],"of":[10,23,83,86,109],"atomic":[11],"environments":[12],"to":[13,29,70,93,131],"ensure":[14],"linear":[15,97],"scaling":[16],"and":[17,45,89,134],"size-extensivity.":[18],"This":[19,53],"implies":[20],"a":[21,38,77,95,121],"neglect":[22],"long-range":[24],"interactions,":[25],"most":[26],"prominently":[27],"related":[28],"electrostatics.":[30],"To":[31],"overcome":[32],"this":[33],"limitation,":[34],"we":[35,105,124],"herein":[36],"present":[37],"ML":[39],"framework":[40],"for":[41,100,138],"predicting":[42],"charge":[43,50,59,110],"distributions":[44],"their":[46],"interactions":[47],"termed":[48],"kernel":[49],"equilibration":[51,60],"(kQEq).":[52],"model":[54],"is":[55],"based":[56],"on":[57],"classical":[58],"(QEq)":[61],"models":[62,75,137],"expanded":[63],"with":[64,76],"an":[65],"environment-dependent":[66],"electronegativity.":[67],"In":[68],"contrast":[69],"previously":[71],"reported":[72],"neural":[73],"network":[74],"similar":[78],"concept,":[79],"kQEq":[80,127],"takes":[81],"advantage":[82],"the":[84,102,107],"linearity":[85],"both":[87],"QEq":[88],"Kernel":[90],"Ridge":[91],"Regression":[92],"obtain":[94],"closed-form":[96],"algebra":[98],"expression":[99],"training":[101],"models.":[103],"Furthermore,":[104],"avoid":[106],"ambiguity":[108],"partitioning":[111],"schemes":[112],"by":[113],"using":[114],"dipole":[115,140],"moments":[116],"as":[117],"reference":[118],"data.":[119],"As":[120],"first":[122],"application,":[123],"show":[125],"that":[126],"can":[128],"be":[129],"used":[130],"generate":[132],"accurate":[133],"highly":[135],"data-efficient":[136],"molecular":[139],"moments.":[141]},"counts_by_year":[{"year":2026,"cited_by_count":5},{"year":2025,"cited_by_count":14},{"year":2024,"cited_by_count":6},{"year":2023,"cited_by_count":12},{"year":2022,"cited_by_count":4}],"updated_date":"2026-06-20T22:02:38.213706","created_date":"2025-10-10T00:00:00"}