{"id":"https://openalex.org/W4412021802","doi":"https://doi.org/10.1021/acs.jcim.5c00291","title":"Data-Driven Parametrization of All-Atom Force Fields for Organic Semiconductors","display_name":"Data-Driven Parametrization of All-Atom Force Fields for Organic Semiconductors","publication_year":2025,"publication_date":"2025-07-04","ids":{"openalex":"https://openalex.org/W4412021802","doi":"https://doi.org/10.1021/acs.jcim.5c00291","pmid":"https://pubmed.ncbi.nlm.nih.gov/40614220"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.5c00291","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c00291","pdf_url":null,"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":null,"license_id":null,"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":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":null,"display_name":"Guojiang Zhao","orcid":null},"institutions":[{"id":"https://openalex.org/I4210144013","display_name":"SP Technology (South Korea)","ror":"https://ror.org/051mxsx19","country_code":"KR","type":"company","lineage":["https://openalex.org/I4210144013"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Guojiang Zhao","raw_affiliation_strings":["DP Technology"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"DP Technology","institution_ids":["https://openalex.org/I4210144013"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5071475197","display_name":"Taiping Hu","orcid":"https://orcid.org/0000-0003-4999-6892"},"institutions":[{"id":"https://openalex.org/I2799847335","display_name":"Art Institute of Portland","ror":"https://ror.org/01cb0jg64","country_code":"US","type":"education","lineage":["https://openalex.org/I2799847335","https://openalex.org/I2799969541"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Taiping Hu","raw_affiliation_strings":["AI for Science Institute"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"AI for Science Institute","institution_ids":["https://openalex.org/I2799847335"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5065037167","display_name":"Yingfeng Zhang","orcid":"https://orcid.org/0000-0001-7052-6081"},"institutions":[{"id":"https://openalex.org/I180726961","display_name":"Shenzhen University","ror":"https://ror.org/01vy4gh70","country_code":"CN","type":"education","lineage":["https://openalex.org/I180726961"]},{"id":"https://openalex.org/I4210130449","display_name":"State Key Laboratory of Synthetic Chemistry","ror":"https://ror.org/038ey3e97","country_code":"CN","type":"facility","lineage":["https://openalex.org/I177725633","https://openalex.org/I19820366","https://openalex.org/I4210112946","https://openalex.org/I4210130449","https://openalex.org/I889458895"]},{"id":"https://openalex.org/I4210145761","display_name":"Shenzhen Institutes of Advanced Technology","ror":"https://ror.org/04gh4er46","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210145761"]},{"id":"https://openalex.org/I4210152380","display_name":"Shenzhen Technology University","ror":"https://ror.org/04qzpec27","country_code":"CN","type":"education","lineage":["https://openalex.org/I4210152380"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yingfeng Zhang","raw_affiliation_strings":["Faculty of Synthetic Biology","Key Laboratory of Quantitative Synthetic Biology, Shenzhen Institute of Synthetic Biology","Shenzhen Institutes of Advanced Technology, Chinese Academy of Sciences","Shenzhen University of Advanced Technology"],"raw_orcid":"https://orcid.org/0000-0001-7052-6081","affiliations":[{"raw_affiliation_string":"Faculty of Synthetic Biology","institution_ids":[]},{"raw_affiliation_string":"Key Laboratory of Quantitative Synthetic Biology, Shenzhen Institute of Synthetic Biology","institution_ids":["https://openalex.org/I4210130449"]},{"raw_affiliation_string":"Shenzhen Institutes of Advanced Technology, Chinese Academy of Sciences","institution_ids":["https://openalex.org/I4210145761"]},{"raw_affiliation_string":"Shenzhen University of Advanced Technology","institution_ids":["https://openalex.org/I4210152380","https://openalex.org/I180726961"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5031992459","display_name":"Hongshuai Wang","orcid":"https://orcid.org/0000-0003-3353-372X"},"institutions":[{"id":"https://openalex.org/I4210144013","display_name":"SP Technology (South Korea)","ror":"https://ror.org/051mxsx19","country_code":"KR","type":"company","lineage":["https://openalex.org/I4210144013"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Hongshuai Wang","raw_affiliation_strings":["DP Technology"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"DP Technology","institution_ids":["https://openalex.org/I4210144013"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5053328689","display_name":"Lirong Wu","orcid":"https://orcid.org/0000-0002-2194-4559"},"institutions":[{"id":"https://openalex.org/I4210144013","display_name":"SP Technology (South Korea)","ror":"https://ror.org/051mxsx19","country_code":"KR","type":"company","lineage":["https://openalex.org/I4210144013"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Lirong Wu","raw_affiliation_strings":["DP Technology"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"DP Technology","institution_ids":["https://openalex.org/I4210144013"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5034993936","display_name":"S.C. Lu","orcid":"https://orcid.org/0009-0002-9985-9968"},"institutions":[{"id":"https://openalex.org/I4210144013","display_name":"SP Technology (South Korea)","ror":"https://ror.org/051mxsx19","country_code":"KR","type":"company","lineage":["https://openalex.org/I4210144013"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Shuqi Lu","raw_affiliation_strings":["DP Technology"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"DP Technology","institution_ids":["https://openalex.org/I4210144013"]}]},{"author_position":"middle","author":{"id":null,"display_name":"FengTianCi Yang","orcid":null},"institutions":[{"id":"https://openalex.org/I4210144013","display_name":"SP Technology (South Korea)","ror":"https://ror.org/051mxsx19","country_code":"KR","type":"company","lineage":["https://openalex.org/I4210144013"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"FengTianCi Yang","raw_affiliation_strings":["DP Technology"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"DP Technology","institution_ids":["https://openalex.org/I4210144013"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5069908424","display_name":"Shangqian Chen","orcid":null},"institutions":[{"id":"https://openalex.org/I4210144013","display_name":"SP Technology (South Korea)","ror":"https://ror.org/051mxsx19","country_code":"KR","type":"company","lineage":["https://openalex.org/I4210144013"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Shangqian Chen","raw_affiliation_strings":["DP Technology"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"DP Technology","institution_ids":["https://openalex.org/I4210144013"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5044809774","display_name":"Zhifeng Gao","orcid":"https://orcid.org/0000-0001-8433-999X"},"institutions":[{"id":"https://openalex.org/I4210144013","display_name":"SP Technology (South Korea)","ror":"https://ror.org/051mxsx19","country_code":"KR","type":"company","lineage":["https://openalex.org/I4210144013"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Zhifeng Gao","raw_affiliation_strings":["DP Technology"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"DP Technology","institution_ids":["https://openalex.org/I4210144013"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100410987","display_name":"Xinyan Wang","orcid":"https://orcid.org/0009-0005-0278-0287"},"institutions":[{"id":"https://openalex.org/I4210144013","display_name":"SP Technology (South Korea)","ror":"https://ror.org/051mxsx19","country_code":"KR","type":"company","lineage":["https://openalex.org/I4210144013"]}],"countries":["KR"],"is_corresponding":true,"raw_author_name":"Xinyan Wang","raw_affiliation_strings":["DP Technology"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"DP Technology","institution_ids":["https://openalex.org/I4210144013"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5101724382","display_name":"Zheng Cheng","orcid":"https://orcid.org/0000-0003-2737-606X"},"institutions":[{"id":"https://openalex.org/I20231570","display_name":"Peking University","ror":"https://ror.org/02v51f717","country_code":"CN","type":"education","lineage":["https://openalex.org/I20231570"]},{"id":"https://openalex.org/I2799847335","display_name":"Art Institute of Portland","ror":"https://ror.org/01cb0jg64","country_code":"US","type":"education","lineage":["https://openalex.org/I2799847335","https://openalex.org/I2799969541"]}],"countries":["CN","US"],"is_corresponding":true,"raw_author_name":"Zheng Cheng","raw_affiliation_strings":["AI for Science Institute","Peking University","School of Mathematical Sciences"],"raw_orcid":"https://orcid.org/0000-0003-2737-606X","affiliations":[{"raw_affiliation_string":"AI for Science Institute","institution_ids":["https://openalex.org/I2799847335"]},{"raw_affiliation_string":"Peking University","institution_ids":["https://openalex.org/I20231570"]},{"raw_affiliation_string":"School of Mathematical Sciences","institution_ids":[]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":11,"corresponding_author_ids":["https://openalex.org/A5100410987","https://openalex.org/A5101724382"],"corresponding_institution_ids":["https://openalex.org/I20231570","https://openalex.org/I2799847335","https://openalex.org/I4210144013"],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.10465043,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"65","issue":"14","first_page":"7632","last_page":"7638"},"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/T10502","display_name":"Advanced Memory and Neural Computing","score":0.996399998664856,"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"}},{"id":"https://openalex.org/T10472","display_name":"Semiconductor materials and devices","score":0.9927999973297119,"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/parametrization","display_name":"Parametrization (atmospheric modeling)","score":0.8838021755218506},{"id":"https://openalex.org/keywords/organic-semiconductor","display_name":"Organic semiconductor","score":0.6530402898788452},{"id":"https://openalex.org/keywords/atom","display_name":"Atom (system on chip)","score":0.60076904296875},{"id":"https://openalex.org/keywords/semiconductor","display_name":"Semiconductor","score":0.577380895614624},{"id":"https://openalex.org/keywords/force-field","display_name":"Force field (fiction)","score":0.42549845576286316},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.42347830533981323},{"id":"https://openalex.org/keywords/chemical-physics","display_name":"Chemical physics","score":0.4040728807449341},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.32365185022354126},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.2636195719242096},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.2233603596687317}],"concepts":[{"id":"https://openalex.org/C202887219","wikidata":"https://www.wikidata.org/wiki/Q3895221","display_name":"Parametrization (atmospheric modeling)","level":3,"score":0.8838021755218506},{"id":"https://openalex.org/C94003879","wikidata":"https://www.wikidata.org/wiki/Q1933714","display_name":"Organic semiconductor","level":2,"score":0.6530402898788452},{"id":"https://openalex.org/C58312451","wikidata":"https://www.wikidata.org/wiki/Q4817200","display_name":"Atom (system on chip)","level":2,"score":0.60076904296875},{"id":"https://openalex.org/C108225325","wikidata":"https://www.wikidata.org/wiki/Q11456","display_name":"Semiconductor","level":2,"score":0.577380895614624},{"id":"https://openalex.org/C10803110","wikidata":"https://www.wikidata.org/wiki/Q1341441","display_name":"Force field (fiction)","level":2,"score":0.42549845576286316},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.42347830533981323},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.4040728807449341},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.32365185022354126},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.2636195719242096},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.2233603596687317},{"id":"https://openalex.org/C149635348","wikidata":"https://www.wikidata.org/wiki/Q193040","display_name":"Embedded system","level":1,"score":0.0},{"id":"https://openalex.org/C74902906","wikidata":"https://www.wikidata.org/wiki/Q1190858","display_name":"Radiative transfer","level":2,"score":0.0}],"mesh":[{"descriptor_ui":"D009930","descriptor_name":"Organic Chemicals","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D009930","descriptor_name":"Organic Chemicals","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D012666","descriptor_name":"Semiconductors","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012666","descriptor_name":"Semiconductors","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"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":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.5c00291","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c00291","pdf_url":null,"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":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:40614220","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/40614220","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}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":52,"referenced_works":["https://openalex.org/W1031578623","https://openalex.org/W1624860839","https://openalex.org/W2003949305","https://openalex.org/W2030971064","https://openalex.org/W2030976617","https://openalex.org/W2037788435","https://openalex.org/W2045683699","https://openalex.org/W2057477511","https://openalex.org/W2060433756","https://openalex.org/W2067263573","https://openalex.org/W2132525235","https://openalex.org/W2137875009","https://openalex.org/W2147993766","https://openalex.org/W2230728100","https://openalex.org/W2319902168","https://openalex.org/W2331108654","https://openalex.org/W2464811097","https://openalex.org/W2467820603","https://openalex.org/W2471657669","https://openalex.org/W2606142660","https://openalex.org/W2768768629","https://openalex.org/W2789787743","https://openalex.org/W2796279597","https://openalex.org/W2810418447","https://openalex.org/W2900296960","https://openalex.org/W2911997094","https://openalex.org/W2916839851","https://openalex.org/W2928657511","https://openalex.org/W2980467839","https://openalex.org/W2986212448","https://openalex.org/W2990138404","https://openalex.org/W3004463060","https://openalex.org/W3005809558","https://openalex.org/W3033131224","https://openalex.org/W3035076119","https://openalex.org/W3046587862","https://openalex.org/W3080736013","https://openalex.org/W3102022293","https://openalex.org/W3118808816","https://openalex.org/W3138974848","https://openalex.org/W3208232681","https://openalex.org/W4225405705","https://openalex.org/W4281385937","https://openalex.org/W4286588524","https://openalex.org/W4319655931","https://openalex.org/W4382501167","https://openalex.org/W4385274232","https://openalex.org/W4386211448","https://openalex.org/W4387079278","https://openalex.org/W4392931906","https://openalex.org/W4399782060","https://openalex.org/W6602677345"],"related_works":["https://openalex.org/W2153421756","https://openalex.org/W2054489697","https://openalex.org/W2077818434","https://openalex.org/W2361081803","https://openalex.org/W2036241269","https://openalex.org/W1604977977","https://openalex.org/W3137895915","https://openalex.org/W2013845953","https://openalex.org/W2132353155","https://openalex.org/W2253668447"],"abstract_inverted_index":{"Organic":[0],"semiconductors":[1],"(OSCs)":[2],"composed":[3],"of":[4,40,99,110,192],"\u03c0":[5,41],"conjugated":[6,42,71,163],"molecules":[7,43,72],"have":[8],"attracted":[9],"significant":[10],"interest":[11],"in":[12,50,137,151,195],"studying":[13],"bulk":[14,52,193],"properties":[15,53,194],"such":[16],"as":[17,176,184],"molecular":[18,47,94,114],"arrangements":[19],"and":[20,44,73,92,107,131,158,173],"electron":[21],"mobility.":[22],"However,":[23],"current":[24],"traditional":[25],"force":[26],"fields":[27],"(FFs)":[28],"offer":[29],"limited":[30],"torsion":[31,105],"types,":[32],"failing":[33],"to":[34,127],"cover":[35],"the":[36,86,133,168,190],"full":[37],"chemical":[38],"space":[39],"hindering":[45],"further":[46,144],"dynamics":[48],"simulation":[49],"deducing":[51],"through":[54,79,139],"statistical":[55],"mechanics.":[56],"In":[57],"this":[58],"study,":[59],"we":[60,88,123,166],"introduce":[61],"OSCFF,":[62,87],"a":[63,80,185],"GAFF2-compatible":[64],"FF":[65],"that":[66,146],"supports":[67],"diverse":[68,93],"torsions":[69],"for":[70,162,188],"enables":[74],"high-accuracy":[75],"RESP":[76,117,129,156,174],"charge":[77],"prediction":[78],"neural":[81],"network":[82],"(NN).":[83],"To":[84],"develop":[85],"construct":[89],"two":[90],"expansive":[91],"data":[95,121,169],"sets:":[96],"one":[97],"consists":[98,109],"around":[100,111],"56,000":[101],"fragment":[102],"geometries":[103,115],"with":[104,116],"profiles":[106],"another":[108],"472,000":[112],"optimized":[113],"charges.":[118],"Using":[119],"these":[120],"sets,":[122,170],"train":[124],"NN":[125],"models":[126],"predict":[128],"charges":[130],"fit":[132],"missing":[134],"dihedral":[135,171],"parameters":[136],"GAFF2":[138],"automatic":[140],"differentiation":[141],"techniques.":[142],"We":[143,179],"demonstrate":[145],"OSCFF":[147,181],"achieves":[148],"high":[149],"accuracy":[150],"predicting":[152],"torsional":[153],"energy":[154],"profiles,":[155],"charges,":[157],"radial":[159],"distribution":[160],"functions":[161],"systems.":[164],"Additionally,":[165],"release":[167],"parameters,":[172],"model":[175],"open-source":[177],"resources.":[178],"believe":[180],"will":[182],"serve":[183],"valuable":[186],"tool":[187],"advancing":[189],"study":[191],"OSCs.":[196]},"counts_by_year":[],"updated_date":"2026-03-27T05:58:40.876381","created_date":"2025-10-10T00:00:00"}