{"id":"https://openalex.org/W4392282307","doi":"https://doi.org/10.1021/acs.jcim.3c01792","title":"Automatic Prediction of Peak Optical Absorption Wavelengths in Molecules Using Convolutional Neural Networks","display_name":"Automatic Prediction of Peak Optical Absorption Wavelengths in Molecules Using Convolutional Neural Networks","publication_year":2024,"publication_date":"2024-02-29","ids":{"openalex":"https://openalex.org/W4392282307","doi":"https://doi.org/10.1021/acs.jcim.3c01792","pmid":"https://pubmed.ncbi.nlm.nih.gov/38422386"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.3c01792","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.3c01792","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.3c01792","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.3c01792","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5029069984","display_name":"Son Gyo Jung","orcid":"https://orcid.org/0000-0001-8464-2526"},"institutions":[{"id":"https://openalex.org/I1286704778","display_name":"Rutherford Appleton Laboratory","ror":"https://ror.org/03gq8fr08","country_code":"GB","type":"facility","lineage":["https://openalex.org/I1286704778","https://openalex.org/I162524378","https://openalex.org/I4210087105"]},{"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"]},{"id":"https://openalex.org/I4210092957","display_name":"Research Complex at Harwell","ror":"https://ror.org/00gqx0331","country_code":"GB","type":"facility","lineage":["https://openalex.org/I4210092957"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Son Gyo Jung","raw_affiliation_strings":["Cavendish Laboratory, Department of Physics, University of Cambridge, J. J. Thomson Avenue, Cambridge CB3 0HE, U.K","ISIS Neutron and Muon Source, STFC Rutherford Appleton Laboratory, Harwell Science and Innovation Campus, Didcot, Oxfordshire OX11 0QX, U.K","Research Complex at Harwell, Rutherford Appleton Laboratory, Harwell Science and Innovation Campus, Didcot, Oxfordshire OX11 0FA, U.K"],"raw_orcid":"https://orcid.org/0000-0001-8464-2526","affiliations":[{"raw_affiliation_string":"Cavendish Laboratory, Department of Physics, University of Cambridge, J. J. Thomson Avenue, Cambridge CB3 0HE, U.K","institution_ids":["https://openalex.org/I241749"]},{"raw_affiliation_string":"ISIS Neutron and Muon Source, STFC Rutherford Appleton Laboratory, Harwell Science and Innovation Campus, Didcot, Oxfordshire OX11 0QX, U.K","institution_ids":["https://openalex.org/I1286704778"]},{"raw_affiliation_string":"Research Complex at Harwell, Rutherford Appleton Laboratory, Harwell Science and Innovation Campus, Didcot, Oxfordshire OX11 0FA, U.K","institution_ids":["https://openalex.org/I4210092957"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5058969250","display_name":"Guwon Jung","orcid":"https://orcid.org/0000-0001-8624-8848"},"institutions":[{"id":"https://openalex.org/I1286704778","display_name":"Rutherford Appleton Laboratory","ror":"https://ror.org/03gq8fr08","country_code":"GB","type":"facility","lineage":["https://openalex.org/I1286704778","https://openalex.org/I162524378","https://openalex.org/I4210087105"]},{"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"]},{"id":"https://openalex.org/I4210092957","display_name":"Research Complex at Harwell","ror":"https://ror.org/00gqx0331","country_code":"GB","type":"facility","lineage":["https://openalex.org/I4210092957"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Guwon Jung","raw_affiliation_strings":["Cavendish Laboratory, Department of Physics, University of Cambridge, J. J. Thomson Avenue, Cambridge CB3 0HE, U.K","Research Complex at Harwell, Rutherford Appleton Laboratory, Harwell Science and Innovation Campus, Didcot, Oxfordshire OX11 0FA, U.K","Scientific Computing Department, STFC Rutherford Appleton Laboratory, Harwell Science and Innovation Campus, Didcot, Oxfordshire OX11 0QX, U.K"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Cavendish Laboratory, Department of Physics, University of Cambridge, J. J. Thomson Avenue, Cambridge CB3 0HE, U.K","institution_ids":["https://openalex.org/I241749"]},{"raw_affiliation_string":"Research Complex at Harwell, Rutherford Appleton Laboratory, Harwell Science and Innovation Campus, Didcot, Oxfordshire OX11 0FA, U.K","institution_ids":["https://openalex.org/I4210092957"]},{"raw_affiliation_string":"Scientific Computing Department, STFC Rutherford Appleton Laboratory, Harwell Science and Innovation Campus, Didcot, Oxfordshire OX11 0QX, U.K","institution_ids":["https://openalex.org/I1286704778"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5068607578","display_name":"Jacqueline M. Cole","orcid":"https://orcid.org/0000-0002-1552-8743"},"institutions":[{"id":"https://openalex.org/I1286704778","display_name":"Rutherford Appleton Laboratory","ror":"https://ror.org/03gq8fr08","country_code":"GB","type":"facility","lineage":["https://openalex.org/I1286704778","https://openalex.org/I162524378","https://openalex.org/I4210087105"]},{"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"]},{"id":"https://openalex.org/I4210092957","display_name":"Research Complex at Harwell","ror":"https://ror.org/00gqx0331","country_code":"GB","type":"facility","lineage":["https://openalex.org/I4210092957"]}],"countries":["GB"],"is_corresponding":true,"raw_author_name":"Jacqueline M. Cole","raw_affiliation_strings":["Cavendish Laboratory, Department of Physics, University of Cambridge, J. J. Thomson Avenue, Cambridge CB3 0HE, U.K","ISIS Neutron and Muon Source, STFC Rutherford Appleton Laboratory, Harwell Science and Innovation Campus, Didcot, Oxfordshire OX11 0QX, U.K","Research Complex at Harwell, Rutherford Appleton Laboratory, Harwell Science and Innovation Campus, Didcot, Oxfordshire OX11 0FA, U.K"],"raw_orcid":"https://orcid.org/0000-0002-1552-8743","affiliations":[{"raw_affiliation_string":"Cavendish Laboratory, Department of Physics, University of Cambridge, J. J. Thomson Avenue, Cambridge CB3 0HE, U.K","institution_ids":["https://openalex.org/I241749"]},{"raw_affiliation_string":"ISIS Neutron and Muon Source, STFC Rutherford Appleton Laboratory, Harwell Science and Innovation Campus, Didcot, Oxfordshire OX11 0QX, U.K","institution_ids":["https://openalex.org/I1286704778"]},{"raw_affiliation_string":"Research Complex at Harwell, Rutherford Appleton Laboratory, Harwell Science and Innovation Campus, Didcot, Oxfordshire OX11 0FA, U.K","institution_ids":["https://openalex.org/I4210092957"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5068607578"],"corresponding_institution_ids":["https://openalex.org/I1286704778","https://openalex.org/I241749","https://openalex.org/I4210092957"],"apc_list":null,"apc_paid":null,"fwci":10.7927,"has_fulltext":true,"cited_by_count":32,"citation_normalized_percentile":{"value":0.98807885,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":99,"max":100},"biblio":{"volume":"64","issue":"5","first_page":"1486","last_page":"1501"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9958999752998352,"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":0.9958999752998352,"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":0.9853000044822693,"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"}},{"id":"https://openalex.org/T11324","display_name":"Spectroscopy Techniques in Biomedical and Chemical Research","score":0.975600004196167,"subfield":{"id":"https://openalex.org/subfields/1304","display_name":"Biophysics"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/convolutional-neural-network","display_name":"Convolutional neural network","score":0.8028713464736938},{"id":"https://openalex.org/keywords/wavelength","display_name":"Wavelength","score":0.680281937122345},{"id":"https://openalex.org/keywords/absorption","display_name":"Absorption (acoustics)","score":0.5813204646110535},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.4688718616962433},{"id":"https://openalex.org/keywords/pattern-recognition","display_name":"Pattern recognition (psychology)","score":0.3383794128894806},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.3165658712387085},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.31617772579193115},{"id":"https://openalex.org/keywords/optoelectronics","display_name":"Optoelectronics","score":0.27942144870758057},{"id":"https://openalex.org/keywords/optics","display_name":"Optics","score":0.26883983612060547}],"concepts":[{"id":"https://openalex.org/C81363708","wikidata":"https://www.wikidata.org/wiki/Q17084460","display_name":"Convolutional neural network","level":2,"score":0.8028713464736938},{"id":"https://openalex.org/C6260449","wikidata":"https://www.wikidata.org/wiki/Q41364","display_name":"Wavelength","level":2,"score":0.680281937122345},{"id":"https://openalex.org/C125287762","wikidata":"https://www.wikidata.org/wiki/Q1758948","display_name":"Absorption (acoustics)","level":2,"score":0.5813204646110535},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4688718616962433},{"id":"https://openalex.org/C153180895","wikidata":"https://www.wikidata.org/wiki/Q7148389","display_name":"Pattern recognition (psychology)","level":2,"score":0.3383794128894806},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.3165658712387085},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.31617772579193115},{"id":"https://openalex.org/C49040817","wikidata":"https://www.wikidata.org/wiki/Q193091","display_name":"Optoelectronics","level":1,"score":0.27942144870758057},{"id":"https://openalex.org/C120665830","wikidata":"https://www.wikidata.org/wiki/Q14620","display_name":"Optics","level":1,"score":0.26883983612060547}],"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":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000077318","descriptor_name":"Density Functional Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000077318","descriptor_name":"Density Functional Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000077318","descriptor_name":"Density Functional Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000077318","descriptor_name":"Density Functional Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000077318","descriptor_name":"Density Functional Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000077318","descriptor_name":"Density Functional Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001499","descriptor_name":"Bayes Theorem","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001499","descriptor_name":"Bayes Theorem","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001499","descriptor_name":"Bayes Theorem","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001499","descriptor_name":"Bayes Theorem","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001499","descriptor_name":"Bayes Theorem","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001499","descriptor_name":"Bayes Theorem","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013057","descriptor_name":"Spectrum Analysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013057","descriptor_name":"Spectrum Analysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013057","descriptor_name":"Spectrum Analysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013057","descriptor_name":"Spectrum Analysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013057","descriptor_name":"Spectrum Analysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013057","descriptor_name":"Spectrum Analysis","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":true},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","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":true},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","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":true},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":5,"locations":[{"id":"doi:10.1021/acs.jcim.3c01792","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.3c01792","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.3c01792","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:38422386","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/38422386","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:10934802","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/10934802","pdf_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC10934802/pdf/ci3c01792.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"},{"id":"pmh:oai:www.repository.cam.ac.uk:1810/365602","is_oa":true,"landing_page_url":"https://www.repository.cam.ac.uk/handle/1810/365602","pdf_url":"https://www.repository.cam.ac.uk/bitstreams/06d47d29-5a0c-4e3b-acac-985f2eec368e/download","source":{"id":"https://openalex.org/S4306401777","display_name":"Apollo (University of Cambridge)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I241749","host_organization_name":"University of Cambridge","host_organization_lineage":["https://openalex.org/I241749"],"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":null,"raw_type":"Article"},{"id":"pmh:oai:purl.org/net/epubs:work/56990332","is_oa":true,"landing_page_url":"https://epubs.stfc.ac.uk/work/56990332","pdf_url":null,"source":{"id":"https://openalex.org/S4306400600","display_name":"ePubs (Science and Technology Facilities Council, Research Councils UK)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I162524378","host_organization_name":"Science and Technology Facilities Council","host_organization_lineage":["https://openalex.org/I162524378"],"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":"","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1021/acs.jcim.3c01792","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.3c01792","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.3c01792","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":[{"id":"https://metadata.un.org/sdg/7","score":0.4099999964237213,"display_name":"Affordable and clean energy"}],"awards":[{"id":"https://openalex.org/G4173398021","display_name":null,"funder_award_id":"RCSRF1819/7/10","funder_id":"https://openalex.org/F4320320005","funder_display_name":"Royal Academy of Engineering"}],"funders":[{"id":"https://openalex.org/F4320307790","display_name":"BASF","ror":"https://ror.org/01q8f6705"},{"id":"https://openalex.org/F4320320005","display_name":"Royal Academy of Engineering","ror":"https://ror.org/0526snb40"},{"id":"https://openalex.org/F4320337816","display_name":"Rutherford Appleton Laboratory","ror":"https://ror.org/03gq8fr08"},{"id":"https://openalex.org/F4320338254","display_name":"ISIS Neutron and Muon Source","ror":null}],"has_content":{"pdf":true,"grobid_xml":false},"content_urls":{"pdf":"https://content.openalex.org/works/W4392282307.pdf"},"referenced_works_count":82,"referenced_works":["https://openalex.org/W1780364926","https://openalex.org/W1963563633","https://openalex.org/W1965004244","https://openalex.org/W1972156862","https://openalex.org/W1973336827","https://openalex.org/W1974548162","https://openalex.org/W1975147762","https://openalex.org/W1981520015","https://openalex.org/W1988091937","https://openalex.org/W1990039009","https://openalex.org/W1992099835","https://openalex.org/W1995661984","https://openalex.org/W2000798385","https://openalex.org/W2015197254","https://openalex.org/W2020327968","https://openalex.org/W2021748110","https://openalex.org/W2022950330","https://openalex.org/W2023271495","https://openalex.org/W2033206800","https://openalex.org/W2044834685","https://openalex.org/W2049958391","https://openalex.org/W2060531713","https://openalex.org/W2061144551","https://openalex.org/W2069143585","https://openalex.org/W2086957099","https://openalex.org/W2096747776","https://openalex.org/W2114704115","https://openalex.org/W2148797284","https://openalex.org/W2153693853","https://openalex.org/W2167541963","https://openalex.org/W2177317049","https://openalex.org/W2192203593","https://openalex.org/W2194775991","https://openalex.org/W2200017991","https://openalex.org/W2312456139","https://openalex.org/W2312569904","https://openalex.org/W2314228992","https://openalex.org/W2329258563","https://openalex.org/W2464725281","https://openalex.org/W2523785361","https://openalex.org/W2613900957","https://openalex.org/W2622236128","https://openalex.org/W2735246657","https://openalex.org/W2766856748","https://openalex.org/W2768072658","https://openalex.org/W2768769762","https://openalex.org/W2797612481","https://openalex.org/W2799624537","https://openalex.org/W2804431384","https://openalex.org/W2902452488","https://openalex.org/W2911997094","https://openalex.org/W2922147272","https://openalex.org/W2966357564","https://openalex.org/W2992302948","https://openalex.org/W3007517495","https://openalex.org/W3024363300","https://openalex.org/W3026094172","https://openalex.org/W3026787292","https://openalex.org/W3034310241","https://openalex.org/W3041502010","https://openalex.org/W3083973785","https://openalex.org/W3093597902","https://openalex.org/W3100710928","https://openalex.org/W3101706855","https://openalex.org/W3101806253","https://openalex.org/W3102797483","https://openalex.org/W3105362409","https://openalex.org/W3105562665","https://openalex.org/W3118334075","https://openalex.org/W3121984752","https://openalex.org/W3137322287","https://openalex.org/W3138554248","https://openalex.org/W3160880127","https://openalex.org/W3165300194","https://openalex.org/W3192643845","https://openalex.org/W3198721349","https://openalex.org/W4213245140","https://openalex.org/W4220812397","https://openalex.org/W4225731953","https://openalex.org/W4321603581","https://openalex.org/W4388724267","https://openalex.org/W4391578539"],"related_works":["https://openalex.org/W4321487865","https://openalex.org/W4313906399","https://openalex.org/W4239306820","https://openalex.org/W4391266461","https://openalex.org/W2590798552","https://openalex.org/W2811106690","https://openalex.org/W2947043951","https://openalex.org/W4399188509","https://openalex.org/W2033914206","https://openalex.org/W2042327336"],"abstract_inverted_index":{"data,":[0],"to":[1],"deliver":[2],"more":[3],"accurate":[4],"predictions":[5],"via":[6,34],"a":[7,35],"Bayesian-optimized":[8],"gradient":[9],"boosting":[10],"machine.":[11],"Our":[12],"approach":[13],"is":[14,23,39],"benchmarked":[15],"against":[16],"the":[17,20,26,48],"state":[18],"of":[19,50],"art":[21],"that":[22,31,38],"reported":[24],"in":[25],"scientific":[27],"literature;":[28],"results":[29],"demonstrate":[30],"learnt":[32],"representations":[33],"DR-CNN":[36],"workflow":[37],"integrated":[40],"with":[41],"other":[42],"machine":[43],"learning":[44],"methods":[45],"can":[46],"accelerate":[47],"design":[49],"molecules":[51],"for":[52],"specific":[53],"optical":[54],"characteristics.":[55]},"counts_by_year":[{"year":2026,"cited_by_count":4},{"year":2025,"cited_by_count":20},{"year":2024,"cited_by_count":8}],"updated_date":"2026-05-14T08:36:36.166977","created_date":"2025-10-10T00:00:00"}
