{"id":"https://openalex.org/W4391578539","doi":"https://doi.org/10.1021/acs.jcim.3c01897","title":"Automatic Prediction of Band Gaps of Inorganic Materials Using a Gradient Boosted and Statistical Feature Selection Workflow","display_name":"Automatic Prediction of Band Gaps of Inorganic Materials Using a Gradient Boosted and Statistical Feature Selection Workflow","publication_year":2024,"publication_date":"2024-02-06","ids":{"openalex":"https://openalex.org/W4391578539","doi":"https://doi.org/10.1021/acs.jcim.3c01897","pmid":"https://pubmed.ncbi.nlm.nih.gov/38320103"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.3c01897","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.3c01897","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.3c01897","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.3c01897","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":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":"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":3.1929,"has_fulltext":true,"cited_by_count":29,"citation_normalized_percentile":{"value":0.95120649,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":99,"max":100},"biblio":{"volume":"64","issue":"4","first_page":"1187","last_page":"1200"},"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/T12613","display_name":"X-ray Diffraction in Crystallography","score":0.9958999752998352,"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/T12588","display_name":"Electronic and Structural Properties of Oxides","score":0.9742000102996826,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/workflow","display_name":"Workflow","score":0.753221869468689},{"id":"https://openalex.org/keywords/feature-selection","display_name":"Feature selection","score":0.7380577921867371},{"id":"https://openalex.org/keywords/selection","display_name":"Selection (genetic algorithm)","score":0.6941394805908203},{"id":"https://openalex.org/keywords/feature","display_name":"Feature (linguistics)","score":0.6457000374794006},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5542195439338684},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.4954441785812378},{"id":"https://openalex.org/keywords/gradient-boosting","display_name":"Gradient boosting","score":0.43389901518821716},{"id":"https://openalex.org/keywords/pattern-recognition","display_name":"Pattern recognition (psychology)","score":0.40820857882499695},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.3336641490459442},{"id":"https://openalex.org/keywords/random-forest","display_name":"Random forest","score":0.1133405864238739},{"id":"https://openalex.org/keywords/database","display_name":"Database","score":0.09492778778076172}],"concepts":[{"id":"https://openalex.org/C177212765","wikidata":"https://www.wikidata.org/wiki/Q627335","display_name":"Workflow","level":2,"score":0.753221869468689},{"id":"https://openalex.org/C148483581","wikidata":"https://www.wikidata.org/wiki/Q446488","display_name":"Feature selection","level":2,"score":0.7380577921867371},{"id":"https://openalex.org/C81917197","wikidata":"https://www.wikidata.org/wiki/Q628760","display_name":"Selection (genetic algorithm)","level":2,"score":0.6941394805908203},{"id":"https://openalex.org/C2776401178","wikidata":"https://www.wikidata.org/wiki/Q12050496","display_name":"Feature (linguistics)","level":2,"score":0.6457000374794006},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5542195439338684},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.4954441785812378},{"id":"https://openalex.org/C70153297","wikidata":"https://www.wikidata.org/wiki/Q5591907","display_name":"Gradient boosting","level":3,"score":0.43389901518821716},{"id":"https://openalex.org/C153180895","wikidata":"https://www.wikidata.org/wiki/Q7148389","display_name":"Pattern recognition (psychology)","level":2,"score":0.40820857882499695},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.3336641490459442},{"id":"https://openalex.org/C169258074","wikidata":"https://www.wikidata.org/wiki/Q245748","display_name":"Random forest","level":2,"score":0.1133405864238739},{"id":"https://openalex.org/C77088390","wikidata":"https://www.wikidata.org/wiki/Q8513","display_name":"Database","level":1,"score":0.09492778778076172},{"id":"https://openalex.org/C138885662","wikidata":"https://www.wikidata.org/wiki/Q5891","display_name":"Philosophy","level":0,"score":0.0},{"id":"https://openalex.org/C41895202","wikidata":"https://www.wikidata.org/wiki/Q8162","display_name":"Linguistics","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":"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":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"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":"D001499","descriptor_name":"Bayes Theorem","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016208","descriptor_name":"Databases, Factual","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016208","descriptor_name":"Databases, Factual","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016208","descriptor_name":"Databases, Factual","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016208","descriptor_name":"Databases, Factual","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016208","descriptor_name":"Databases, Factual","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016208","descriptor_name":"Databases, Factual","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016208","descriptor_name":"Databases, Factual","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D057188","descriptor_name":"Workflow","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D057188","descriptor_name":"Workflow","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D057188","descriptor_name":"Workflow","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D057188","descriptor_name":"Workflow","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D057188","descriptor_name":"Workflow","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D057188","descriptor_name":"Workflow","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D057188","descriptor_name":"Workflow","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":5,"locations":[{"id":"doi:10.1021/acs.jcim.3c01897","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.3c01897","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.3c01897","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:38320103","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/38320103","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:10900294","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/10900294","pdf_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC10900294/pdf/ci3c01897.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:1810/365044","is_oa":true,"landing_page_url":"https://www.repository.cam.ac.uk/handle/1810/365044","pdf_url":"https://www.repository.cam.ac.uk/bitstreams/f328148e-613c-4c03-9393-712b7f01825d/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/56988738","is_oa":true,"landing_page_url":"https://epubs.stfc.ac.uk/work/56988738","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":null,"raw_type":"Journal Article"}],"best_oa_location":{"id":"doi:10.1021/acs.jcim.3c01897","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.3c01897","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.3c01897","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/G1531024995","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/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":{"grobid_xml":false,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4391578539.pdf"},"referenced_works_count":79,"referenced_works":["https://openalex.org/W85970651","https://openalex.org/W1531674615","https://openalex.org/W1800437104","https://openalex.org/W1854827278","https://openalex.org/W1974943505","https://openalex.org/W1975997599","https://openalex.org/W1982928970","https://openalex.org/W1987684779","https://openalex.org/W1992985800","https://openalex.org/W1996845210","https://openalex.org/W1998010646","https://openalex.org/W2000290293","https://openalex.org/W2015197254","https://openalex.org/W2016004522","https://openalex.org/W2017805851","https://openalex.org/W2019509723","https://openalex.org/W2019798858","https://openalex.org/W2021215993","https://openalex.org/W2021994802","https://openalex.org/W2025111634","https://openalex.org/W2026490660","https://openalex.org/W2029413789","https://openalex.org/W2032438913","https://openalex.org/W2034447633","https://openalex.org/W2051801258","https://openalex.org/W2058014257","https://openalex.org/W2065191341","https://openalex.org/W2071965345","https://openalex.org/W2077391932","https://openalex.org/W2088331368","https://openalex.org/W2100636741","https://openalex.org/W2104489082","https://openalex.org/W2109939806","https://openalex.org/W2123306226","https://openalex.org/W2147570569","https://openalex.org/W2159357141","https://openalex.org/W2162653998","https://openalex.org/W2318452386","https://openalex.org/W2329258563","https://openalex.org/W2331520253","https://openalex.org/W2340005653","https://openalex.org/W2343462019","https://openalex.org/W2464725281","https://openalex.org/W2472758499","https://openalex.org/W2509907061","https://openalex.org/W2526397171","https://openalex.org/W2534747019","https://openalex.org/W2563751252","https://openalex.org/W2567220974","https://openalex.org/W2621656911","https://openalex.org/W2623955189","https://openalex.org/W2742835787","https://openalex.org/W2766856748","https://openalex.org/W2770520771","https://openalex.org/W2790960441","https://openalex.org/W2803861156","https://openalex.org/W2804431384","https://openalex.org/W2897903198","https://openalex.org/W2911964244","https://openalex.org/W2949095042","https://openalex.org/W2950239415","https://openalex.org/W2968923792","https://openalex.org/W2972418846","https://openalex.org/W2996064907","https://openalex.org/W3014777786","https://openalex.org/W3023937119","https://openalex.org/W3092329229","https://openalex.org/W3100220443","https://openalex.org/W3100710928","https://openalex.org/W3104882344","https://openalex.org/W3116783766","https://openalex.org/W3128429991","https://openalex.org/W3169577313","https://openalex.org/W3177983580","https://openalex.org/W3181860256","https://openalex.org/W4249528159","https://openalex.org/W4321603581","https://openalex.org/W4388724267","https://openalex.org/W4392282307"],"related_works":["https://openalex.org/W1981780420","https://openalex.org/W2182707996","https://openalex.org/W45233828","https://openalex.org/W2964988449","https://openalex.org/W2397952901","https://openalex.org/W2029380707","https://openalex.org/W4255934811","https://openalex.org/W2465382974","https://openalex.org/W4386564352","https://openalex.org/W2952668426"],"abstract_inverted_index":{"Machine":[0],"learning":[1],"(ML)":[2],"methods":[3],"can":[4,67,142],"train":[5,71,150],"a":[6,54,62,128,151,188,216,222,252],"model":[7,181,214],"to":[8,70,149,174,177,255],"predict":[9,81],"material":[10],"properties":[11],"by":[12,77],"exploiting":[13],"patterns":[14],"in":[15,258],"materials":[16,76,118],"databases":[17],"that":[18,74,93,110,137,168],"arise":[19],"from":[20,96,113],"structure\u2013property":[21],"relationships.":[22],"However,":[23],"the":[24,108,117,138,144,163,195,198,212,234,242],"importance":[25,243],"of":[26,116,130,146,155,165,186,191,197,203,209,220,226,230,236,244],"ML-based":[27,259],"feature":[28,56,246,256],"analysis":[29,40,247],"and":[30,41,80,127,132,205,228,240,248],"selection":[31,42,250],"is":[32,158,171],"often":[33],"neglected":[34],"when":[35,46],"creating":[36],"such":[37],"models.":[38],"Such":[39],"are":[43,94,101,111],"especially":[44],"important":[45],"dealing":[47],"with":[48],"multifidelity":[49,139],"data":[50,92],"because":[51],"they":[52],"afford":[53],"complex":[55],"space.":[57],"This":[58,232],"work":[59],"shows":[60],"how":[61],"gradient-boosted":[63],"statistical":[64],"feature-selection":[65],"workflow":[66,157],"be":[68],"used":[69],"predictive":[72],"models":[73,100,123],"classify":[75],"their":[78,82],"metallicity":[79],"band":[83],"gap":[84],"against":[85,124,160],"experimental":[86,131],"measurements,":[87],"as":[88,90],"well":[89],"computational":[91,133],"derived":[95,112],"electronic-structure":[97],"calculations.":[98],"These":[99],"fine-tuned":[102],"via":[103],"Bayesian":[104],"optimization,":[105],"using":[106],"solely":[107],"features":[109,147],"chemical":[114],"compositions":[115],"data.":[119,134],"We":[120,135],"test":[121],"these":[122],"experimental,":[125],"computational,":[126],"combination":[129],"find":[136],"modeling":[140,238],"option":[141],"reduce":[143],"number":[145],"required":[148],"model.":[152],"The":[153,179],"performance":[154],"our":[156,169,237],"benchmarked":[159],"state-of-the-art":[161],"algorithms,":[162],"results":[164],"which":[166],"demonstrate":[167],"approach":[170,239,254],"either":[172],"comparable":[173],"or":[175],"superior":[176],"them.":[178],"classification":[180],"realized":[182],"an":[183,206],"accuracy":[184],"score":[185],"0.943,":[187],"macro-averaged":[189],"F1-score":[190],"0.940,":[192],"area":[193],"under":[194],"curve":[196,202],"receiver":[199],"operating":[200],"characteristic":[201],"0.985,":[204],"average":[207],"precision":[208],"0.977,":[210],"while":[211],"regression":[213],"achieved":[215],"mean":[217],"absolute":[218],"error":[219,225],"0.246,":[221],"root-mean":[223],"squared":[224],"0.402,":[227],"R2":[229],"0.937.":[231],"illustrates":[233],"efficacy":[235],"highlights":[241],"thorough":[245],"judicious":[249],"over":[251],"\u201cblack-box\u201d":[253],"engineering":[257],"modeling.":[260]},"counts_by_year":[{"year":2026,"cited_by_count":5},{"year":2025,"cited_by_count":13},{"year":2024,"cited_by_count":11}],"updated_date":"2026-05-16T08:24:45.110214","created_date":"2025-10-10T00:00:00"}
