{"id":"https://openalex.org/W3138899776","doi":"https://doi.org/10.1088/2632-2153/ac0123","title":"Machine learning inference of molecular dipole moment in liquid water","display_name":"Machine learning inference of molecular dipole moment in liquid water","publication_year":2021,"publication_date":"2021-05-13","ids":{"openalex":"https://openalex.org/W3138899776","doi":"https://doi.org/10.1088/2632-2153/ac0123","mag":"3138899776"},"language":"en","primary_location":{"id":"doi:10.1088/2632-2153/ac0123","is_oa":true,"landing_page_url":"https://doi.org/10.1088/2632-2153/ac0123","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":["arxiv","crossref","doaj"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://doi.org/10.1088/2632-2153/ac0123","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5008875256","display_name":"Lisanne Knijff","orcid":null},"institutions":[{"id":"https://openalex.org/I123387679","display_name":"Uppsala University","ror":"https://ror.org/048a87296","country_code":"SE","type":"education","lineage":["https://openalex.org/I123387679"]}],"countries":["SE"],"is_corresponding":true,"raw_author_name":"Lisanne Knijff","raw_affiliation_strings":["Department of Chemistry-\u00c5ngstr\u00f6m Laboratory, Uppsala University, L\u00e4gerhyddsv\u00e4gen 1, Box 538, 75121 Uppsala, Sweden"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry-\u00c5ngstr\u00f6m Laboratory, Uppsala University, L\u00e4gerhyddsv\u00e4gen 1, Box 538, 75121 Uppsala, Sweden","institution_ids":["https://openalex.org/I123387679"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5100460199","display_name":"Chao Zhang","orcid":"https://orcid.org/0000-0002-7167-0840"},"institutions":[{"id":"https://openalex.org/I123387679","display_name":"Uppsala University","ror":"https://ror.org/048a87296","country_code":"SE","type":"education","lineage":["https://openalex.org/I123387679"]}],"countries":["SE"],"is_corresponding":false,"raw_author_name":"Chao Zhang","raw_affiliation_strings":["Uppsala University"],"affiliations":[{"raw_affiliation_string":"Uppsala University","institution_ids":["https://openalex.org/I123387679"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5008875256"],"corresponding_institution_ids":["https://openalex.org/I123387679"],"apc_list":{"value":1600,"currency":"GBP","value_usd":1962},"apc_paid":{"value":1600,"currency":"GBP","value_usd":1962},"fwci":0.8985,"has_fulltext":false,"cited_by_count":9,"citation_normalized_percentile":{"value":0.73242362,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":97},"biblio":{"volume":"2","issue":"3","first_page":"03LT03","last_page":"03LT03"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.9998000264167786,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.9998000264167786,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9998000264167786,"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/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9980999827384949,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/dipole","display_name":"Dipole","score":0.7115464210510254},{"id":"https://openalex.org/keywords/molecular-graph","display_name":"Molecular graph","score":0.4399350881576538},{"id":"https://openalex.org/keywords/moment","display_name":"Moment (physics)","score":0.425123393535614},{"id":"https://openalex.org/keywords/wannier-function","display_name":"Wannier function","score":0.4112912118434906},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.39500609040260315},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.36547768115997314},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.3439881205558777},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.34268540143966675},{"id":"https://openalex.org/keywords/molecular-physics","display_name":"Molecular physics","score":0.3316042721271515},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.324099600315094},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.31663644313812256},{"id":"https://openalex.org/keywords/graph","display_name":"Graph","score":0.3041585385799408},{"id":"https://openalex.org/keywords/combinatorics","display_name":"Combinatorics","score":0.13890430331230164}],"concepts":[{"id":"https://openalex.org/C173523689","wikidata":"https://www.wikidata.org/wiki/Q215589","display_name":"Dipole","level":2,"score":0.7115464210510254},{"id":"https://openalex.org/C2780022179","wikidata":"https://www.wikidata.org/wiki/Q1986794","display_name":"Molecular graph","level":3,"score":0.4399350881576538},{"id":"https://openalex.org/C179254644","wikidata":"https://www.wikidata.org/wiki/Q13222844","display_name":"Moment (physics)","level":2,"score":0.425123393535614},{"id":"https://openalex.org/C14022793","wikidata":"https://www.wikidata.org/wiki/Q1152058","display_name":"Wannier function","level":2,"score":0.4112912118434906},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.39500609040260315},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.36547768115997314},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.3439881205558777},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.34268540143966675},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.3316042721271515},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.324099600315094},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.31663644313812256},{"id":"https://openalex.org/C132525143","wikidata":"https://www.wikidata.org/wiki/Q141488","display_name":"Graph","level":2,"score":0.3041585385799408},{"id":"https://openalex.org/C114614502","wikidata":"https://www.wikidata.org/wiki/Q76592","display_name":"Combinatorics","level":1,"score":0.13890430331230164}],"mesh":[],"locations_count":3,"locations":[{"id":"doi:10.1088/2632-2153/ac0123","is_oa":true,"landing_page_url":"https://doi.org/10.1088/2632-2153/ac0123","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:arXiv.org:2103.08274","is_oa":true,"landing_page_url":"http://arxiv.org/abs/2103.08274","pdf_url":"https://arxiv.org/pdf/2103.08274","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":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"text"},{"id":"pmh:oai:DiVA.org:uu-464076","is_oa":true,"landing_page_url":"http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-464076","pdf_url":null,"source":{"id":"https://openalex.org/S4306401559","display_name":"KTH Publication Database DiVA (KTH Royal Institute of Technology)","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":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"Article in journal"}],"best_oa_location":{"id":"doi:10.1088/2632-2153/ac0123","is_oa":true,"landing_page_url":"https://doi.org/10.1088/2632-2153/ac0123","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":[{"score":0.8199999928474426,"id":"https://metadata.un.org/sdg/6","display_name":"Clean water and sanitation"}],"awards":[{"id":"https://openalex.org/G1290574066","display_name":"Deep multi-scale modelling of electrified metal oxide nanostructures","funder_award_id":"949012","funder_id":"https://openalex.org/F4320320300","funder_display_name":"European Commission"},{"id":"https://openalex.org/G3032731510","display_name":null,"funder_award_id":"No. 949012","funder_id":"https://openalex.org/F4320338335","funder_display_name":"H2020 European Research Council"},{"id":"https://openalex.org/G3514550006","display_name":null,"funder_award_id":"Centre","funder_id":"https://openalex.org/F4320320300","funder_display_name":"European Commission"},{"id":"https://openalex.org/G4956428346","display_name":null,"funder_award_id":"Horizon 2020 research and innovatio","funder_id":"https://openalex.org/F4320320300","funder_display_name":"European Commission"},{"id":"https://openalex.org/G5036817778","display_name":null,"funder_award_id":"European Union's Horizon 2020 research and innov","funder_id":"https://openalex.org/F4320320300","funder_display_name":"European Commission"},{"id":"https://openalex.org/G5399556803","display_name":null,"funder_award_id":"This project has received funding from the Europea","funder_id":"https://openalex.org/F4320320300","funder_display_name":"European Commission"},{"id":"https://openalex.org/G8051717526","display_name":null,"funder_award_id":"Grant","funder_id":"https://openalex.org/F4320320300","funder_display_name":"European Commission"},{"id":"https://openalex.org/G8318064016","display_name":null,"funder_award_id":"Horizon","funder_id":"https://openalex.org/F4320320300","funder_display_name":"European Commission"},{"id":"https://openalex.org/G8633428685","display_name":null,"funder_award_id":"European Union's Horizon 2020 research and innovat","funder_id":"https://openalex.org/F4320320300","funder_display_name":"European Commission"}],"funders":[{"id":"https://openalex.org/F4320320300","display_name":"European Commission","ror":"https://ror.org/00k4n6c32"},{"id":"https://openalex.org/F4320324119","display_name":"Uppsala Universitet","ror":"https://ror.org/048a87296"},{"id":"https://openalex.org/F4320336376","display_name":"Uppsala Multidisciplinary Center for Advanced Computational Science","ror":null},{"id":"https://openalex.org/F4320338335","display_name":"H2020 European Research Council","ror":"https://ror.org/0472cxd90"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":49,"referenced_works":["https://openalex.org/W64853285","https://openalex.org/W1810694562","https://openalex.org/W1964960095","https://openalex.org/W1975997599","https://openalex.org/W1989060947","https://openalex.org/W1989716167","https://openalex.org/W1993156367","https://openalex.org/W2000770615","https://openalex.org/W2012214628","https://openalex.org/W2014166972","https://openalex.org/W2015115007","https://openalex.org/W2023271753","https://openalex.org/W2030332716","https://openalex.org/W2042787117","https://openalex.org/W2046001409","https://openalex.org/W2057477511","https://openalex.org/W2060212880","https://openalex.org/W2066535961","https://openalex.org/W2074950413","https://openalex.org/W2080635178","https://openalex.org/W2086957099","https://openalex.org/W2090765455","https://openalex.org/W2091792237","https://openalex.org/W2092735708","https://openalex.org/W2112581573","https://openalex.org/W2114704115","https://openalex.org/W2116156581","https://openalex.org/W2151895170","https://openalex.org/W2159164459","https://openalex.org/W2164805481","https://openalex.org/W2317382327","https://openalex.org/W2414373397","https://openalex.org/W2470768373","https://openalex.org/W2473258132","https://openalex.org/W2620687153","https://openalex.org/W2770922882","https://openalex.org/W2967766509","https://openalex.org/W3000271901","https://openalex.org/W3003966510","https://openalex.org/W3013697879","https://openalex.org/W3035559885","https://openalex.org/W3036556516","https://openalex.org/W3095656910","https://openalex.org/W3100839762","https://openalex.org/W3106153623","https://openalex.org/W3111644828","https://openalex.org/W3123920837","https://openalex.org/W3211190910","https://openalex.org/W6804170444"],"related_works":["https://openalex.org/W2010724694","https://openalex.org/W2171706619","https://openalex.org/W2313143838","https://openalex.org/W1974662335","https://openalex.org/W2053041863","https://openalex.org/W2052324890","https://openalex.org/W2024738785","https://openalex.org/W2098754140","https://openalex.org/W2095412377","https://openalex.org/W3140430094"],"abstract_inverted_index":{"Abstract":[0],"Molecular":[1],"dipole":[2,109],"moment":[3],"in":[4,111],"liquid":[5,112],"water":[6,93,113],"is":[7,18,39,84,118],"an":[8],"intriguing":[9],"property,":[10],"partly":[11],"due":[12],"to":[13,22,35,40,86,121,135],"the":[14,24,52,58,81,87,105,136,142,151,158],"fact":[15],"that":[16,104,122],"there":[17],"no":[19],"unique":[20],"way":[21],"partition":[23],"total":[25],"electron":[26],"density":[27],"into":[28],"individual":[29],"molecular":[30,54,108],"contributions.":[31],"The":[32,78],"prevailing":[33],"method":[34],"circumvent":[36],"this":[37,66,139],"problem":[38,67],"use":[41],"maximally":[42,125],"localized":[43,126],"Wannier":[44,127],"functions,":[45],"which":[46],"perform":[47],"a":[48,69,96,132],"unitary":[49],"transformation":[50],"of":[51,61,80,99,107,144,153],"occupied":[53],"orbitals":[55],"by":[56],"minimizing":[57],"spread":[59],"function":[60],"Boys.":[62],"Here":[63],"we":[64],"revisit":[65],"using":[68],"data-driven":[70],"approach":[71],"satisfying":[72],"two":[73],"physical":[74,154],"constraints,":[75],"namely:":[76],"(a)":[77],"displacement":[79],"atomic":[82],"charges":[83],"proportional":[85],"Berry":[88],"phase":[89],"polarization;":[90],"(b)":[91],"Each":[92],"molecule":[94],"has":[95],"formal":[97],"charge":[98,148],"zero.":[100],"It":[101],"turns":[102],"out":[103],"distribution":[106],"moments":[110],"inferred":[114],"from":[115,124,130],"latent":[116],"variables":[117],"surprisingly":[119],"similar":[120],"obtained":[123],"functions.":[128],"Apart":[129],"putting":[131],"maximum-likelihood":[133],"footnote":[134],"established":[137],"method,":[138],"work":[140],"highlights":[141],"capability":[143],"graph":[145],"convolution":[146],"based":[147],"models":[149],"and":[150],"importance":[152],"constraints":[155],"on":[156],"improving":[157],"model":[159],"interpretability.":[160]},"counts_by_year":[{"year":2025,"cited_by_count":3},{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":2},{"year":2022,"cited_by_count":2},{"year":2021,"cited_by_count":1}],"updated_date":"2026-03-11T14:59:36.786465","created_date":"2025-10-10T00:00:00"}