{"id":"https://openalex.org/W4397007488","doi":"https://doi.org/10.1021/acs.jcim.4c00376","title":"Coordinate-Free and Low-Order Scaling Machine Learning Model for Atomic Partial Charge Prediction for Any Size of Molecules","display_name":"Coordinate-Free and Low-Order Scaling Machine Learning Model for Atomic Partial Charge Prediction for Any Size of Molecules","publication_year":2024,"publication_date":"2024-05-17","ids":{"openalex":"https://openalex.org/W4397007488","doi":"https://doi.org/10.1021/acs.jcim.4c00376","pmid":"https://pubmed.ncbi.nlm.nih.gov/38757521"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.4c00376","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c00376","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.4c00376","source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.4c00376","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5065162052","display_name":"Qin Xie","orcid":"https://orcid.org/0009-0001-3015-1227"},"institutions":[{"id":"https://openalex.org/I47508984","display_name":"Imperial College London","ror":"https://ror.org/041kmwe10","country_code":"GB","type":"education","lineage":["https://openalex.org/I47508984"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Qin Xie","raw_affiliation_strings":["Department of Materials, Imperial College London, SW7 2AZ London, U.K"],"raw_orcid":"https://orcid.org/0009-0001-3015-1227","affiliations":[{"raw_affiliation_string":"Department of Materials, Imperial College London, SW7 2AZ London, U.K","institution_ids":["https://openalex.org/I47508984"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5056981104","display_name":"Andrew P. Horsfield","orcid":"https://orcid.org/0000-0003-4533-666X"},"institutions":[{"id":"https://openalex.org/I47508984","display_name":"Imperial College London","ror":"https://ror.org/041kmwe10","country_code":"GB","type":"education","lineage":["https://openalex.org/I47508984"]}],"countries":["GB"],"is_corresponding":true,"raw_author_name":"Andrew P. Horsfield","raw_affiliation_strings":["Department of Materials, Imperial College London, SW7 2AZ London, U.K"],"raw_orcid":"https://orcid.org/0000-0003-4533-666X","affiliations":[{"raw_affiliation_string":"Department of Materials, Imperial College London, SW7 2AZ London, U.K","institution_ids":["https://openalex.org/I47508984"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5056981104"],"corresponding_institution_ids":["https://openalex.org/I47508984"],"apc_list":null,"apc_paid":null,"fwci":1.4373,"has_fulltext":true,"cited_by_count":5,"citation_normalized_percentile":{"value":0.82768954,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":94,"max":97},"biblio":{"volume":"64","issue":"11","first_page":"4419","last_page":"4425"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998999834060669,"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"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998999834060669,"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/T11948","display_name":"Machine Learning in Materials Science","score":0.9979000091552734,"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/T12327","display_name":"Various Chemistry Research Topics","score":0.993399977684021,"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/partial-charge","display_name":"Partial charge","score":0.7123879194259644},{"id":"https://openalex.org/keywords/charge","display_name":"Charge (physics)","score":0.6994619369506836},{"id":"https://openalex.org/keywords/scaling","display_name":"Scaling","score":0.6528094410896301},{"id":"https://openalex.org/keywords/order","display_name":"Order (exchange)","score":0.5168817043304443},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.4465116858482361},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.40139102935791016},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.3352471590042114},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.32237765192985535},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.2316071093082428},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.1583269238471985},{"id":"https://openalex.org/keywords/geometry","display_name":"Geometry","score":0.08564060926437378}],"concepts":[{"id":"https://openalex.org/C12892243","wikidata":"https://www.wikidata.org/wiki/Q901147","display_name":"Partial charge","level":3,"score":0.7123879194259644},{"id":"https://openalex.org/C188082385","wikidata":"https://www.wikidata.org/wiki/Q73792","display_name":"Charge (physics)","level":2,"score":0.6994619369506836},{"id":"https://openalex.org/C99844830","wikidata":"https://www.wikidata.org/wiki/Q102441924","display_name":"Scaling","level":2,"score":0.6528094410896301},{"id":"https://openalex.org/C182306322","wikidata":"https://www.wikidata.org/wiki/Q1779371","display_name":"Order (exchange)","level":2,"score":0.5168817043304443},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4465116858482361},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.40139102935791016},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.3352471590042114},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.32237765192985535},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.2316071093082428},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.1583269238471985},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.08564060926437378},{"id":"https://openalex.org/C162324750","wikidata":"https://www.wikidata.org/wiki/Q8134","display_name":"Economics","level":0,"score":0.0},{"id":"https://openalex.org/C10138342","wikidata":"https://www.wikidata.org/wiki/Q43015","display_name":"Finance","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055672","descriptor_name":"Static Electricity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055672","descriptor_name":"Static Electricity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055672","descriptor_name":"Static Electricity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055672","descriptor_name":"Static Electricity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055672","descriptor_name":"Static Electricity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":3,"locations":[{"id":"doi:10.1021/acs.jcim.4c00376","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c00376","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.4c00376","source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:38757521","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/38757521","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of chemical information and modeling","raw_type":null},{"id":"pmh:oai:pubmedcentral.nih.gov:11167589","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/11167589","pdf_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC11167589/pdf/ci4c00376.pdf","source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"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":"J Chem Inf Model","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1021/acs.jcim.4c00376","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c00376","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.4c00376","source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G7686798444","display_name":null,"funder_award_id":"TYC-101","funder_id":"https://openalex.org/F4320322619","funder_display_name":"Thomas Young Centre"}],"funders":[{"id":"https://openalex.org/F4320322619","display_name":"Thomas Young Centre","ror":"https://ror.org/03hdrgy42"}],"has_content":{"grobid_xml":false,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4397007488.pdf"},"referenced_works_count":21,"referenced_works":["https://openalex.org/W1650728208","https://openalex.org/W1992378478","https://openalex.org/W2071955309","https://openalex.org/W2148893085","https://openalex.org/W2153693853","https://openalex.org/W2169678694","https://openalex.org/W2176516200","https://openalex.org/W2290847742","https://openalex.org/W2323403662","https://openalex.org/W2341002069","https://openalex.org/W2342882870","https://openalex.org/W2788873578","https://openalex.org/W2793951313","https://openalex.org/W2923693308","https://openalex.org/W2965068418","https://openalex.org/W3080273308","https://openalex.org/W3100157108","https://openalex.org/W4200500463","https://openalex.org/W4282966539","https://openalex.org/W4385454156","https://openalex.org/W6600175266"],"related_works":["https://openalex.org/W3100245096","https://openalex.org/W2519545954","https://openalex.org/W2056843536","https://openalex.org/W1995826969","https://openalex.org/W3217323610","https://openalex.org/W1990001655","https://openalex.org/W2083192414","https://openalex.org/W3102781811","https://openalex.org/W1979444024","https://openalex.org/W3105329589"],"abstract_inverted_index":{"High":[0],"Resolution":[1],"Image":[2],"Download":[3],"MS":[4],"PowerPoint":[5],"Slide":[6],"The":[7,131,148],"atomic":[8,29,38,56,104,118,145,196],"partial":[9,146,197],"charge":[10,39,57,105,171,198],"is":[11,31,150],"of":[12,28,37,44,50,88,95,158,173,180,193,195],"great":[13],"importance":[14],"in":[15,168],"many":[16],"fields,":[17],"such":[18],"as":[19,76],"chemistry":[20],"and":[21,163,202],"drug-target":[22],"recognition.":[23],"However,":[24,59],"conventional":[25],"quantum-based":[26],"computing":[27],"charges":[30],"relatively":[32],"slow,":[33],"limiting":[34],"further":[35],"applications":[36,94,194],"analysis.":[40],"With":[41],"the":[42,86,93,96,126,129,144,169,191],"help":[43],"machine":[45,102],"learning":[46,103],"methods,":[47],"various":[48],"kinds":[49],"models":[51,67,81],"appear":[52],"to":[53,125,141,152,155,199],"speed":[54],"up":[55],"calculations.":[58],"there":[60],"are":[61],"still":[62],"some":[63],"concerning":[64],"problems.":[65],"Some":[66],"based":[68,107],"on":[69,85,108],"geometric":[70],"coordinates":[71],"require":[72],"high-accuracy":[73],"geometry":[74],"optimization":[75],"a":[77,83,101,109,122,138,165],"preprocess,":[78],"while":[79,160],"other":[80],"have":[82],"limitation":[84],"size":[87,157],"input":[89],"molecules":[90],"that":[91],"narrow":[92],"model.":[97],"Here,":[98],"we":[99],"propose":[100],"model":[106,149,188],"message-passing":[110],"featurizer.":[111],"This":[112],"preprocessing":[113],"featurizer":[114],"can":[115,134],"quickly":[116,142],"extract":[117],"environment":[119],"information":[120],"from":[121],"molecule":[123,159],"according":[124],"connectivity":[127],"inside":[128],"molecule.":[130],"resulting":[132],"descriptor":[133],"be":[135],"used":[136],"with":[137,175],"neural":[139],"network":[140],"predict":[143],"charge.":[147],"able":[151],"automatically":[153],"adapt":[154],"any":[156],"remaining":[161],"efficient":[162],"achieves":[164],"root-mean-square":[166],"error":[167],"Hirshfeld":[170],"prediction":[172],"0.018e,":[174],"an":[176],"overall":[177],"time":[178],"complexity":[179],"O":[181],"(":[182],"n":[183],"2":[184],").":[185],"Thus,":[186],"this":[187],"could":[189],"enlarge":[190],"range":[192],"more":[200],"fields":[201],"cases.":[203]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":2}],"updated_date":"2026-07-14T08:27:34.040176","created_date":"2025-10-10T00:00:00"}
