{"id":"https://openalex.org/W3005994285","doi":"https://doi.org/10.1088/2632-2153/aba9ef","title":"Structure-property maps with Kernel principal covariates regression","display_name":"Structure-property maps with Kernel principal covariates regression","publication_year":2020,"publication_date":"2020-07-28","ids":{"openalex":"https://openalex.org/W3005994285","doi":"https://doi.org/10.1088/2632-2153/aba9ef","mag":"3005994285"},"language":"en","primary_location":{"id":"doi:10.1088/2632-2153/aba9ef","is_oa":true,"landing_page_url":"https://doi.org/10.1088/2632-2153/aba9ef","pdf_url":"https://iopscience.iop.org/article/10.1088/2632-2153/aba9ef/pdf","source":{"id":"https://openalex.org/S4210200687","display_name":"Machine Learning Science and Technology","issn_l":"2632-2153","issn":["2632-2153"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320083","host_organization_name":"IOP Publishing","host_organization_lineage":["https://openalex.org/P4310320083","https://openalex.org/P4310311669"],"host_organization_lineage_names":["IOP Publishing","Institute of Physics"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Machine Learning: Science and Technology","raw_type":"journal-article"},"type":"preprint","indexed_in":["arxiv","crossref","datacite","doaj"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://iopscience.iop.org/article/10.1088/2632-2153/aba9ef/pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5059459283","display_name":"Benjamin A. Helfrecht","orcid":null},"institutions":[{"id":"https://openalex.org/I5124864","display_name":"\u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne","ror":"https://ror.org/02s376052","country_code":"CH","type":"education","lineage":["https://openalex.org/I2799323385","https://openalex.org/I5124864"]}],"countries":["CH"],"is_corresponding":true,"raw_author_name":"Benjamin A Helfrecht","raw_affiliation_strings":["Laboratory of Computational Science and Modeling, IMX, \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, 1015, Lausanne, Switzerland"],"raw_orcid":"https://orcid.org/0000-0002-2260-7183","affiliations":[{"raw_affiliation_string":"Laboratory of Computational Science and Modeling, IMX, \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, 1015, Lausanne, Switzerland","institution_ids":["https://openalex.org/I5124864"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5067642969","display_name":"Rose K. Cersonsky","orcid":"https://orcid.org/0000-0003-4515-3441"},"institutions":[{"id":"https://openalex.org/I4210116091","display_name":"Department of Physics, Mathematics and Informatics","ror":"https://ror.org/023sm4k53","country_code":"BY","type":"facility","lineage":["https://openalex.org/I151823869","https://openalex.org/I4210116091"]},{"id":"https://openalex.org/I5124864","display_name":"\u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne","ror":"https://ror.org/02s376052","country_code":"CH","type":"education","lineage":["https://openalex.org/I2799323385","https://openalex.org/I5124864"]}],"countries":["BY","CH"],"is_corresponding":false,"raw_author_name":"Rose K Cersonsky","raw_affiliation_strings":["of Science and , , de , ,","Laboratory of Computational Science and Modeling, IMX, \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, 1015, Lausanne, Switzerland"],"raw_orcid":"https://orcid.org/0000-0003-4515-3441","affiliations":[{"raw_affiliation_string":"of Science and , , de , ,","institution_ids":["https://openalex.org/I4210116091"]},{"raw_affiliation_string":"Laboratory of Computational Science and Modeling, IMX, \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, 1015, Lausanne, Switzerland","institution_ids":["https://openalex.org/I5124864"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5015199441","display_name":"Guillaume Fraux","orcid":"https://orcid.org/0000-0003-4824-6512"},"institutions":[{"id":"https://openalex.org/I5124864","display_name":"\u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne","ror":"https://ror.org/02s376052","country_code":"CH","type":"education","lineage":["https://openalex.org/I2799323385","https://openalex.org/I5124864"]}],"countries":["CH"],"is_corresponding":false,"raw_author_name":"Guillaume Fraux","raw_affiliation_strings":["Laboratory of Computational Science and Modeling, IMX, \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, 1015, Lausanne, Switzerland"],"raw_orcid":"https://orcid.org/0000-0003-4824-6512","affiliations":[{"raw_affiliation_string":"Laboratory of Computational Science and Modeling, IMX, \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, 1015, Lausanne, Switzerland","institution_ids":["https://openalex.org/I5124864"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5021241296","display_name":"Michele Ceriotti","orcid":null},"institutions":[{"id":"https://openalex.org/I5124864","display_name":"\u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne","ror":"https://ror.org/02s376052","country_code":"CH","type":"education","lineage":["https://openalex.org/I2799323385","https://openalex.org/I5124864"]}],"countries":["CH"],"is_corresponding":false,"raw_author_name":"Michele Ceriotti","raw_affiliation_strings":["\u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne,"],"raw_orcid":"https://orcid.org/0000-0003-2571-2832","affiliations":[{"raw_affiliation_string":"\u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne,","institution_ids":["https://openalex.org/I5124864"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5059459283"],"corresponding_institution_ids":["https://openalex.org/I5124864"],"apc_list":{"value":1600,"currency":"GBP","value_usd":1962},"apc_paid":{"value":1600,"currency":"GBP","value_usd":1962},"fwci":0.2443,"has_fulltext":true,"cited_by_count":4,"citation_normalized_percentile":{"value":0.44059023,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":96},"biblio":{"volume":"1","issue":"4","first_page":"045021","last_page":"045021"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9987999796867371,"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":0.9987999796867371,"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":0.9929999709129333,"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/T12613","display_name":"X-ray Diffraction in Crystallography","score":0.9559999704360962,"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/principal-component-regression","display_name":"Principal component regression","score":0.6521100997924805},{"id":"https://openalex.org/keywords/kernel","display_name":"Kernel (algebra)","score":0.6358921527862549},{"id":"https://openalex.org/keywords/covariate","display_name":"Covariate","score":0.6244373321533203},{"id":"https://openalex.org/keywords/principal-component-analysis","display_name":"Principal component analysis","score":0.5990334749221802},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5439373254776001},{"id":"https://openalex.org/keywords/property","display_name":"Property (philosophy)","score":0.5370672345161438},{"id":"https://openalex.org/keywords/kernel-principal-component-analysis","display_name":"Kernel principal component analysis","score":0.5083150267601013},{"id":"https://openalex.org/keywords/regression","display_name":"Regression","score":0.497252494096756},{"id":"https://openalex.org/keywords/simple","display_name":"Simple (philosophy)","score":0.49467942118644714},{"id":"https://openalex.org/keywords/linear-regression","display_name":"Linear regression","score":0.44943487644195557},{"id":"https://openalex.org/keywords/principal","display_name":"Principal (computer security)","score":0.4448014497756958},{"id":"https://openalex.org/keywords/simplicity","display_name":"Simplicity","score":0.4376556873321533},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.40939074754714966},{"id":"https://openalex.org/keywords/kernel-method","display_name":"Kernel method","score":0.40499502420425415},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.36861610412597656},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.3593856692314148},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.31293177604675293},{"id":"https://openalex.org/keywords/statistics","display_name":"Statistics","score":0.20462334156036377},{"id":"https://openalex.org/keywords/support-vector-machine","display_name":"Support vector machine","score":0.09653940796852112}],"concepts":[{"id":"https://openalex.org/C74887250","wikidata":"https://www.wikidata.org/wiki/Q3455892","display_name":"Principal component regression","level":3,"score":0.6521100997924805},{"id":"https://openalex.org/C74193536","wikidata":"https://www.wikidata.org/wiki/Q574844","display_name":"Kernel (algebra)","level":2,"score":0.6358921527862549},{"id":"https://openalex.org/C119043178","wikidata":"https://www.wikidata.org/wiki/Q320723","display_name":"Covariate","level":2,"score":0.6244373321533203},{"id":"https://openalex.org/C27438332","wikidata":"https://www.wikidata.org/wiki/Q2873","display_name":"Principal component analysis","level":2,"score":0.5990334749221802},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5439373254776001},{"id":"https://openalex.org/C189950617","wikidata":"https://www.wikidata.org/wiki/Q937228","display_name":"Property (philosophy)","level":2,"score":0.5370672345161438},{"id":"https://openalex.org/C182335926","wikidata":"https://www.wikidata.org/wiki/Q17093020","display_name":"Kernel principal component analysis","level":4,"score":0.5083150267601013},{"id":"https://openalex.org/C83546350","wikidata":"https://www.wikidata.org/wiki/Q1139051","display_name":"Regression","level":2,"score":0.497252494096756},{"id":"https://openalex.org/C2780586882","wikidata":"https://www.wikidata.org/wiki/Q7520643","display_name":"Simple (philosophy)","level":2,"score":0.49467942118644714},{"id":"https://openalex.org/C48921125","wikidata":"https://www.wikidata.org/wiki/Q10861030","display_name":"Linear regression","level":2,"score":0.44943487644195557},{"id":"https://openalex.org/C144559511","wikidata":"https://www.wikidata.org/wiki/Q2986279","display_name":"Principal (computer security)","level":2,"score":0.4448014497756958},{"id":"https://openalex.org/C2776372474","wikidata":"https://www.wikidata.org/wiki/Q508291","display_name":"Simplicity","level":2,"score":0.4376556873321533},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.40939074754714966},{"id":"https://openalex.org/C122280245","wikidata":"https://www.wikidata.org/wiki/Q620622","display_name":"Kernel method","level":3,"score":0.40499502420425415},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.36861610412597656},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.3593856692314148},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.31293177604675293},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.20462334156036377},{"id":"https://openalex.org/C12267149","wikidata":"https://www.wikidata.org/wiki/Q282453","display_name":"Support vector machine","level":2,"score":0.09653940796852112},{"id":"https://openalex.org/C111919701","wikidata":"https://www.wikidata.org/wiki/Q9135","display_name":"Operating system","level":1,"score":0.0},{"id":"https://openalex.org/C114614502","wikidata":"https://www.wikidata.org/wiki/Q76592","display_name":"Combinatorics","level":1,"score":0.0},{"id":"https://openalex.org/C111472728","wikidata":"https://www.wikidata.org/wiki/Q9471","display_name":"Epistemology","level":1,"score":0.0},{"id":"https://openalex.org/C138885662","wikidata":"https://www.wikidata.org/wiki/Q5891","display_name":"Philosophy","level":0,"score":0.0}],"mesh":[],"locations_count":9,"locations":[{"id":"doi:10.1088/2632-2153/aba9ef","is_oa":true,"landing_page_url":"https://doi.org/10.1088/2632-2153/aba9ef","pdf_url":"https://iopscience.iop.org/article/10.1088/2632-2153/aba9ef/pdf","source":{"id":"https://openalex.org/S4210200687","display_name":"Machine Learning Science and Technology","issn_l":"2632-2153","issn":["2632-2153"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320083","host_organization_name":"IOP Publishing","host_organization_lineage":["https://openalex.org/P4310320083","https://openalex.org/P4310311669"],"host_organization_lineage_names":["IOP Publishing","Institute of Physics"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Machine Learning: Science and Technology","raw_type":"journal-article"},{"id":"pmh:doi:10.24435/materialscloud:9e-3j","is_oa":true,"landing_page_url":"https://arxiv.org/abs/2002.05076","pdf_url":"https://arxiv.org/pdf/2002.05076","source":{"id":"https://openalex.org/S4406922384","display_name":"Open MIND","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"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":"Dataset"},{"id":"pmh:oai:arXiv.org:2002.05076","is_oa":true,"landing_page_url":"http://arxiv.org/abs/2002.05076","pdf_url":"https://arxiv.org/pdf/2002.05076","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"text"},{"id":"mag:3005994285","is_oa":true,"landing_page_url":"https://fr.arxiv.org/pdf/2002.05076","pdf_url":null,"source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"arXiv (Cornell University)","raw_type":null},{"id":"pmh:oai:infoscience.epfl.ch:283920","is_oa":true,"landing_page_url":"https://infoscience.epfl.ch/handle/20.500.14299/176020","pdf_url":null,"source":{"id":"https://openalex.org/S4306400487","display_name":"Infoscience (Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"research article"},{"id":"doi:10.48550/arxiv.2002.05076","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2002.05076","pdf_url":null,"source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":null,"raw_source_name":null,"raw_type":"article"},{"id":"doi:10.24435/materialscloud:9e-3j","is_oa":true,"landing_page_url":"https://doi.org/10.24435/materialscloud:9e-3j","pdf_url":null,"source":{"id":"https://openalex.org/S7407051269","display_name":"NCCR MARVEL","issn_l":null,"issn":[],"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":null,"is_accepted":false,"is_published":null,"raw_source_name":null,"raw_type":"dataset"},{"id":"doi:10.24435/materialscloud:ay-eq","is_oa":true,"landing_page_url":"https://doi.org/10.24435/materialscloud:ay-eq","pdf_url":null,"source":{"id":"https://openalex.org/S7407051269","display_name":"NCCR MARVEL","issn_l":null,"issn":[],"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":null,"is_accepted":false,"is_published":null,"raw_source_name":null,"raw_type":"dataset"},{"id":"doi:10.24435/materialscloud:g9-qg","is_oa":true,"landing_page_url":"https://doi.org/10.24435/materialscloud:g9-qg","pdf_url":null,"source":{"id":"https://openalex.org/S7407051269","display_name":"NCCR MARVEL","issn_l":null,"issn":[],"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":null,"is_accepted":false,"is_published":null,"raw_source_name":null,"raw_type":"dataset"}],"best_oa_location":{"id":"doi:10.1088/2632-2153/aba9ef","is_oa":true,"landing_page_url":"https://doi.org/10.1088/2632-2153/aba9ef","pdf_url":"https://iopscience.iop.org/article/10.1088/2632-2153/aba9ef/pdf","source":{"id":"https://openalex.org/S4210200687","display_name":"Machine Learning Science and Technology","issn_l":"2632-2153","issn":["2632-2153"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320083","host_organization_name":"IOP Publishing","host_organization_lineage":["https://openalex.org/P4310320083","https://openalex.org/P4310311669"],"host_organization_lineage_names":["IOP Publishing","Institute of Physics"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Machine Learning: Science and Technology","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G813359770","display_name":null,"funder_award_id":"677013-HBMAP","funder_id":"https://openalex.org/F4320338335","funder_display_name":"H2020 European Research Council"}],"funders":[{"id":"https://openalex.org/F4320338335","display_name":"H2020 European Research Council","ror":"https://ror.org/0472cxd90"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W3005994285.pdf","grobid_xml":"https://content.openalex.org/works/W3005994285.grobid-xml"},"referenced_works_count":50,"referenced_works":["https://openalex.org/W168241150","https://openalex.org/W995630646","https://openalex.org/W1488808450","https://openalex.org/W1773151392","https://openalex.org/W1865667476","https://openalex.org/W1972135189","https://openalex.org/W1978183953","https://openalex.org/W1981025032","https://openalex.org/W1993436046","https://openalex.org/W1998260904","https://openalex.org/W2010237043","https://openalex.org/W2013040853","https://openalex.org/W2028056984","https://openalex.org/W2029413789","https://openalex.org/W2030282592","https://openalex.org/W2055031945","https://openalex.org/W2071128523","https://openalex.org/W2073503722","https://openalex.org/W2080635178","https://openalex.org/W2104489082","https://openalex.org/W2113072508","https://openalex.org/W2132445456","https://openalex.org/W2139062161","https://openalex.org/W2140095548","https://openalex.org/W2141696759","https://openalex.org/W2148931917","https://openalex.org/W2216931110","https://openalex.org/W2294798173","https://openalex.org/W2340901572","https://openalex.org/W2555557834","https://openalex.org/W2558803897","https://openalex.org/W2559612475","https://openalex.org/W2563408008","https://openalex.org/W2566642125","https://openalex.org/W2728984672","https://openalex.org/W2753962198","https://openalex.org/W2771888471","https://openalex.org/W2795523124","https://openalex.org/W2799177384","https://openalex.org/W2809616681","https://openalex.org/W2913034365","https://openalex.org/W2924564326","https://openalex.org/W2937885053","https://openalex.org/W2947114009","https://openalex.org/W2949804278","https://openalex.org/W2955975193","https://openalex.org/W2971885271","https://openalex.org/W3005994285","https://openalex.org/W3020134311","https://openalex.org/W3039808479"],"related_works":["https://openalex.org/W3045624638","https://openalex.org/W2767192956","https://openalex.org/W16794263","https://openalex.org/W2165931263","https://openalex.org/W2760583512","https://openalex.org/W1602526694","https://openalex.org/W2169585404","https://openalex.org/W1974584593","https://openalex.org/W2103111298","https://openalex.org/W780819366","https://openalex.org/W2976279564","https://openalex.org/W1999016468","https://openalex.org/W2988449455","https://openalex.org/W2141574178","https://openalex.org/W2768874729","https://openalex.org/W1593791156","https://openalex.org/W1543362203","https://openalex.org/W2918924526","https://openalex.org/W2069085341","https://openalex.org/W2144586791"],"abstract_inverted_index":{"Abstract":[0],"Data":[1],"analyses":[2],"based":[3],"on":[4],"linear":[5,47,98],"methods":[6],"constitute":[7],"the":[8,16,76,79,92,95,114],"simplest,":[9],"most":[10,90],"robust,":[11],"and":[12,46,49,94,108,112,121,127,146],"transparent":[13],"approaches":[14],"to":[15,54,82],"automatic":[17],"processing":[18],"of":[19,22,60,70,78,86,91,97,106,116,133],"large":[20],"amounts":[21],"data":[23,72],"for":[24],"building":[25],"supervised":[26],"or":[27],"unsupervised":[28],"machine":[29],"learning":[30],"models.":[31],"Principal":[32],"covariates":[33],"regression":[34,48],"(PCovR)":[35],"is":[36],"an":[37,84],"underappreciated":[38],"method":[39],"that":[40],"interpolates":[41],"between":[42],"principal":[43],"component":[44],"analysis":[45,73],"can":[50],"be":[51],"used":[52],"conveniently":[53],"reveal":[55],"structure-property":[56,123],"relations":[57,124],"in":[58,119,125],"terms":[59],"simple-to-interpret,":[61],"low-dimensional":[62],"maps.":[63],"Here":[64],"we":[65],"provide":[66],"a":[67,103,109,131],"pedagogic":[68],"overview":[69],"these":[71],"schemes,":[74],"including":[75,135],"use":[77],"kernel":[80],"trick":[81],"introduce":[83,102],"element":[85],"non-linearity":[87],"while":[88],"maintaining":[89],"convenience":[93],"simplicity":[96],"approaches.":[99],"We":[100],"then":[101],"kernelized":[104],"version":[105],"PCovR":[107],"sparsified":[110],"extension,":[111],"demonstrate":[113],"performance":[115],"this":[117],"approach":[118],"revealing":[120],"predicting":[122],"chemistry":[126],"materials":[128],"science,":[129],"showing":[130],"variety":[132],"examples":[134],"elemental":[136],"carbon,":[137],"porous":[138],"silicate":[139],"frameworks,":[140],"organic":[141],"molecules,":[142],"amino":[143],"acid":[144],"conformers,":[145],"molecular":[147],"materials.":[148]},"counts_by_year":[{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":2},{"year":2020,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
