{"id":"https://openalex.org/W4322493324","doi":"https://doi.org/10.1021/acs.jcim.2c01662","title":"Machine Learning Models for Predicting Molecular UV\u2013Vis Spectra with Quantum Mechanical Properties","display_name":"Machine Learning Models for Predicting Molecular UV\u2013Vis Spectra with Quantum Mechanical Properties","publication_year":2023,"publication_date":"2023-02-27","ids":{"openalex":"https://openalex.org/W4322493324","doi":"https://doi.org/10.1021/acs.jcim.2c01662","pmid":"https://pubmed.ncbi.nlm.nih.gov/36847578"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.2c01662","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.2c01662","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":true,"oa_status":"green","oa_url":"https://www.osti.gov/servlets/purl/1964168","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5037947985","display_name":"Andrew McNaughton","orcid":"https://orcid.org/0000-0002-4146-7921"},"institutions":[{"id":"https://openalex.org/I142606810","display_name":"Pacific Northwest National Laboratory","ror":"https://ror.org/05h992307","country_code":"US","type":"facility","lineage":["https://openalex.org/I1325736334","https://openalex.org/I1330989302","https://openalex.org/I142606810","https://openalex.org/I39565521"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Andrew D. McNaughton","raw_affiliation_strings":["Pacific Northwest National Laboratory, Richland, Washington 99354, United States"],"affiliations":[{"raw_affiliation_string":"Pacific Northwest National Laboratory, Richland, Washington 99354, United States","institution_ids":["https://openalex.org/I142606810"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101598585","display_name":"Rajendra P. Joshi","orcid":"https://orcid.org/0000-0001-6990-4962"},"institutions":[{"id":"https://openalex.org/I142606810","display_name":"Pacific Northwest National Laboratory","ror":"https://ror.org/05h992307","country_code":"US","type":"facility","lineage":["https://openalex.org/I1325736334","https://openalex.org/I1330989302","https://openalex.org/I142606810","https://openalex.org/I39565521"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Rajendra P. Joshi","raw_affiliation_strings":["Pacific Northwest National Laboratory, Richland, Washington 99354, United States"],"affiliations":[{"raw_affiliation_string":"Pacific Northwest National Laboratory, Richland, Washington 99354, United States","institution_ids":["https://openalex.org/I142606810"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5013465904","display_name":"Carter Knutson","orcid":"https://orcid.org/0000-0002-1953-2272"},"institutions":[{"id":"https://openalex.org/I142606810","display_name":"Pacific Northwest National Laboratory","ror":"https://ror.org/05h992307","country_code":"US","type":"facility","lineage":["https://openalex.org/I1325736334","https://openalex.org/I1330989302","https://openalex.org/I142606810","https://openalex.org/I39565521"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Carter R. Knutson","raw_affiliation_strings":["Pacific Northwest National Laboratory, Richland, Washington 99354, United States"],"affiliations":[{"raw_affiliation_string":"Pacific Northwest National Laboratory, Richland, Washington 99354, United States","institution_ids":["https://openalex.org/I142606810"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5055276736","display_name":"Fnu Anubhav","orcid":null},"institutions":[{"id":"https://openalex.org/I142606810","display_name":"Pacific Northwest National Laboratory","ror":"https://ror.org/05h992307","country_code":"US","type":"facility","lineage":["https://openalex.org/I1325736334","https://openalex.org/I1330989302","https://openalex.org/I142606810","https://openalex.org/I39565521"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Anubhav Fnu","raw_affiliation_strings":["Pacific Northwest National Laboratory, Richland, Washington 99354, United States"],"affiliations":[{"raw_affiliation_string":"Pacific Northwest National Laboratory, Richland, Washington 99354, United States","institution_ids":["https://openalex.org/I142606810"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5071879260","display_name":"Kevin J Luebke","orcid":null},"institutions":[{"id":"https://openalex.org/I1298353152","display_name":"SRI International","ror":"https://ror.org/05s570m15","country_code":"US","type":"nonprofit","lineage":["https://openalex.org/I1298353152"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Kevin J. Luebke","raw_affiliation_strings":["SRI International, 333 Ravenswood Avenue, Menlo Park, California 94025, United States"],"affiliations":[{"raw_affiliation_string":"SRI International, 333 Ravenswood Avenue, Menlo Park, California 94025, United States","institution_ids":["https://openalex.org/I1298353152"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5067132470","display_name":"Jeremiah P. Malerich","orcid":null},"institutions":[{"id":"https://openalex.org/I1298353152","display_name":"SRI International","ror":"https://ror.org/05s570m15","country_code":"US","type":"nonprofit","lineage":["https://openalex.org/I1298353152"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Jeremiah P. Malerich","raw_affiliation_strings":["SRI International, 333 Ravenswood Avenue, Menlo Park, California 94025, United States"],"affiliations":[{"raw_affiliation_string":"SRI International, 333 Ravenswood Avenue, Menlo Park, California 94025, United States","institution_ids":["https://openalex.org/I1298353152"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5025984430","display_name":"Peter B. Madrid","orcid":"https://orcid.org/0000-0002-4895-5610"},"institutions":[{"id":"https://openalex.org/I1298353152","display_name":"SRI International","ror":"https://ror.org/05s570m15","country_code":"US","type":"nonprofit","lineage":["https://openalex.org/I1298353152"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Peter B. Madrid","raw_affiliation_strings":["SRI International, 333 Ravenswood Avenue, Menlo Park, California 94025, United States"],"affiliations":[{"raw_affiliation_string":"SRI International, 333 Ravenswood Avenue, Menlo Park, California 94025, United States","institution_ids":["https://openalex.org/I1298353152"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5042177469","display_name":"Neeraj Kumar","orcid":"https://orcid.org/0000-0001-6713-2129"},"institutions":[{"id":"https://openalex.org/I142606810","display_name":"Pacific Northwest National Laboratory","ror":"https://ror.org/05h992307","country_code":"US","type":"facility","lineage":["https://openalex.org/I1325736334","https://openalex.org/I1330989302","https://openalex.org/I142606810","https://openalex.org/I39565521"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Neeraj Kumar","raw_affiliation_strings":["Pacific Northwest National Laboratory, Richland, Washington 99354, United States"],"affiliations":[{"raw_affiliation_string":"Pacific Northwest National Laboratory, Richland, Washington 99354, United States","institution_ids":["https://openalex.org/I142606810"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":8,"corresponding_author_ids":["https://openalex.org/A5042177469"],"corresponding_institution_ids":["https://openalex.org/I142606810"],"apc_list":null,"apc_paid":null,"fwci":4.5777,"has_fulltext":true,"cited_by_count":48,"citation_normalized_percentile":{"value":0.96160641,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":99,"max":100},"biblio":{"volume":"63","issue":"5","first_page":"1462","last_page":"1471"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9994000196456909,"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":0.9994000196456909,"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":0.9991999864578247,"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/T12327","display_name":"Various Chemistry Research Topics","score":0.9957000017166138,"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/quantum","display_name":"Quantum","score":0.6131833791732788},{"id":"https://openalex.org/keywords/spectral-line","display_name":"Spectral line","score":0.4915038049221039},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.37950438261032104},{"id":"https://openalex.org/keywords/materials-science","display_name":"Materials science","score":0.34768766164779663},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.3345261812210083},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.3261595070362091},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.1839173138141632}],"concepts":[{"id":"https://openalex.org/C84114770","wikidata":"https://www.wikidata.org/wiki/Q46344","display_name":"Quantum","level":2,"score":0.6131833791732788},{"id":"https://openalex.org/C4839761","wikidata":"https://www.wikidata.org/wiki/Q212111","display_name":"Spectral line","level":2,"score":0.4915038049221039},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.37950438261032104},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.34768766164779663},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.3345261812210083},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.3261595070362091},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.1839173138141632}],"mesh":[{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D013056","descriptor_name":"Spectrophotometry, Ultraviolet","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D013056","descriptor_name":"Spectrophotometry, Ultraviolet","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D013056","descriptor_name":"Spectrophotometry, Ultraviolet","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false}],"locations_count":3,"locations":[{"id":"doi:10.1021/acs.jcim.2c01662","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.2c01662","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:36847578","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/36847578","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:osti.gov:1964168","is_oa":true,"landing_page_url":"https://www.osti.gov/biblio/1964168","pdf_url":"https://www.osti.gov/servlets/purl/1964168","source":{"id":"https://openalex.org/S4306402487","display_name":"OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I139351228","host_organization_name":"Office of Scientific and Technical Information","host_organization_lineage":["https://openalex.org/I139351228"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":null}],"best_oa_location":{"id":"pmh:oai:osti.gov:1964168","is_oa":true,"landing_page_url":"https://www.osti.gov/biblio/1964168","pdf_url":"https://www.osti.gov/servlets/purl/1964168","source":{"id":"https://openalex.org/S4306402487","display_name":"OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I139351228","host_organization_name":"Office of Scientific and Technical Information","host_organization_lineage":["https://openalex.org/I139351228"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":null},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G7429309722","display_name":null,"funder_award_id":"HR001119C010","funder_id":"https://openalex.org/F4320332180","funder_display_name":"Defense Advanced Research Projects Agency"}],"funders":[{"id":"https://openalex.org/F4320332180","display_name":"Defense Advanced Research Projects Agency","ror":"https://ror.org/02caytj08"}],"has_content":{"pdf":true,"grobid_xml":false},"content_urls":{"pdf":"https://content.openalex.org/works/W4322493324.pdf"},"referenced_works_count":40,"referenced_works":["https://openalex.org/W609687340","https://openalex.org/W1971044734","https://openalex.org/W1988037271","https://openalex.org/W2011215428","https://openalex.org/W2033990154","https://openalex.org/W2055563809","https://openalex.org/W2058363175","https://openalex.org/W2092157292","https://openalex.org/W2142602210","https://openalex.org/W2143981217","https://openalex.org/W2159254255","https://openalex.org/W2169678694","https://openalex.org/W2527189750","https://openalex.org/W2595530638","https://openalex.org/W2604302033","https://openalex.org/W2766503349","https://openalex.org/W2769285236","https://openalex.org/W2769669959","https://openalex.org/W2797612481","https://openalex.org/W2891365537","https://openalex.org/W2914836620","https://openalex.org/W2970235642","https://openalex.org/W2980509886","https://openalex.org/W2992302948","https://openalex.org/W3020638658","https://openalex.org/W3026787292","https://openalex.org/W3041502010","https://openalex.org/W3043555374","https://openalex.org/W3093686881","https://openalex.org/W3101706855","https://openalex.org/W3104098743","https://openalex.org/W3105362409","https://openalex.org/W3137107324","https://openalex.org/W3138554248","https://openalex.org/W3160880127","https://openalex.org/W3164194348","https://openalex.org/W3164427032","https://openalex.org/W3216925652","https://openalex.org/W4213272128","https://openalex.org/W4225731953"],"related_works":["https://openalex.org/W4391375266","https://openalex.org/W2899084033","https://openalex.org/W2935759653","https://openalex.org/W3105167352","https://openalex.org/W54078636","https://openalex.org/W2954470139","https://openalex.org/W1501425562","https://openalex.org/W2902782467","https://openalex.org/W3084825885","https://openalex.org/W2298861036"],"abstract_inverted_index":{"Accurate":[0],"understanding":[1],"of":[2,12,30,86,125,130,143,151],"ultraviolet-visible":[3],"(UV-vis)":[4],"spectra":[5,20,67,107,120],"is":[6],"critical":[7],"for":[8,14,117,139],"the":[9,84,92,96,114,140,147],"high-throughput":[10],"synthesis":[11],"compounds":[13],"drug":[15],"discovery.":[16],"Experimentally":[17],"determining":[18],"UV-vis":[19,66,119,148],"can":[21,136],"become":[22],"expensive":[23],"when":[24,99],"dealing":[25],"with":[26,121],"a":[27,122],"large":[28],"quantity":[29],"novel":[31],"compounds.":[32],"This":[33,111],"provides":[34],"us":[35],"an":[36],"opportunity":[37],"to":[38,70],"drive":[39],"computational":[40],"advances":[41],"in":[42,146],"molecular":[43],"property":[44],"predictions":[45],"using":[46,100],"quantum":[47,59],"mechanics":[48],"and":[49,63,80,82,104,127],"machine":[50,74],"learning":[51,75],"methods.":[52],"In":[53],"this":[54],"work,":[55],"we":[56],"use":[57],"both":[58],"mechanically":[60],"(QM)":[61],"predicted":[62,106],"experimentally":[64],"measured":[65],"as":[68,108],"input":[69,109],"devise":[71],"four":[72],"different":[73],"architectures,":[76],"UVvis-SchNet,":[77],"UVvis-DTNN,":[78],"UVvis-Transformer,":[79],"UVvis-MPNN,":[81],"assess":[83],"performance":[85,116],"each":[87],"method.":[88],"We":[89],"find":[90],"that":[91],"UVvis-MPNN":[93],"model":[94,112,135],"outperforms":[95],"other":[97],"models":[98],"optimized":[101],"3D":[102],"coordinates":[103],"QM":[105],"features.":[110],"has":[113],"highest":[115],"predicting":[118,144],"training":[123],"RMSE":[124,129],"0.06":[126],"validation":[128],"0.08.":[131],"Most":[132],"importantly,":[133],"our":[134],"be":[137],"used":[138],"challenging":[141],"task":[142],"differences":[145],"spectral":[149],"signatures":[150],"regioisomers.":[152]},"counts_by_year":[{"year":2026,"cited_by_count":7},{"year":2025,"cited_by_count":14},{"year":2024,"cited_by_count":19},{"year":2023,"cited_by_count":8}],"updated_date":"2026-04-03T22:45:19.894376","created_date":"2025-10-10T00:00:00"}