{"id":"https://openalex.org/W4280615258","doi":"https://doi.org/10.3390/computation10050074","title":"Regression Machine Learning Models Used to Predict DFT-Computed NMR Parameters of Zeolites","display_name":"Regression Machine Learning Models Used to Predict DFT-Computed NMR Parameters of Zeolites","publication_year":2022,"publication_date":"2022-05-13","ids":{"openalex":"https://openalex.org/W4280615258","doi":"https://doi.org/10.3390/computation10050074"},"language":"en","primary_location":{"id":"doi:10.3390/computation10050074","is_oa":true,"landing_page_url":"https://doi.org/10.3390/computation10050074","pdf_url":"https://www.mdpi.com/2079-3197/10/5/74/pdf?version=1653660711","source":{"id":"https://openalex.org/S2738402919","display_name":"Computation","issn_l":"2079-3197","issn":["2079-3197"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310310987","host_organization_name":"Multidisciplinary Digital Publishing Institute","host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computation","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://www.mdpi.com/2079-3197/10/5/74/pdf?version=1653660711","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5044834706","display_name":"Robin Gaumard","orcid":"https://orcid.org/0000-0002-3581-3971"},"institutions":[{"id":"https://openalex.org/I11935315","display_name":"\u00c9cole Nationale Sup\u00e9rieure de Chimie de Montpellier","ror":"https://ror.org/03sgyqj04","country_code":"FR","type":"education","lineage":["https://openalex.org/I11935315"]},{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I19894307","display_name":"Universit\u00e9 de Montpellier","ror":"https://ror.org/051escj72","country_code":"FR","type":"education","lineage":["https://openalex.org/I19894307"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Robin Gaumard","raw_affiliation_strings":["ICGM, CNRS, ENSCM, Universite de Montpellier, 34296 Montpellier, France"],"affiliations":[{"raw_affiliation_string":"ICGM, CNRS, ENSCM, Universite de Montpellier, 34296 Montpellier, France","institution_ids":["https://openalex.org/I19894307","https://openalex.org/I11935315","https://openalex.org/I1294671590"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5071887586","display_name":"Dominik Drag\u00fan","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Dominik Drag\u00fan","raw_affiliation_strings":["FIIT STU in Bratislava, Ilkovi\u010dova 2, 84216 Bratislava, Slovakia"],"affiliations":[{"raw_affiliation_string":"FIIT STU in Bratislava, Ilkovi\u010dova 2, 84216 Bratislava, Slovakia","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5028728488","display_name":"Jes\u00fas N. Pedroza\u2010Montero","orcid":"https://orcid.org/0000-0001-6528-4700"},"institutions":[{"id":"https://openalex.org/I11935315","display_name":"\u00c9cole Nationale Sup\u00e9rieure de Chimie de Montpellier","ror":"https://ror.org/03sgyqj04","country_code":"FR","type":"education","lineage":["https://openalex.org/I11935315"]},{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I19894307","display_name":"Universit\u00e9 de Montpellier","ror":"https://ror.org/051escj72","country_code":"FR","type":"education","lineage":["https://openalex.org/I19894307"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Jes\u00fas N. Pedroza-Montero","raw_affiliation_strings":["ICGM, CNRS, ENSCM, Universite de Montpellier, 34296 Montpellier, France"],"affiliations":[{"raw_affiliation_string":"ICGM, CNRS, ENSCM, Universite de Montpellier, 34296 Montpellier, France","institution_ids":["https://openalex.org/I19894307","https://openalex.org/I11935315","https://openalex.org/I1294671590"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5070216124","display_name":"Bruno Alonso","orcid":null},"institutions":[{"id":"https://openalex.org/I11935315","display_name":"\u00c9cole Nationale Sup\u00e9rieure de Chimie de Montpellier","ror":"https://ror.org/03sgyqj04","country_code":"FR","type":"education","lineage":["https://openalex.org/I11935315"]},{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I19894307","display_name":"Universit\u00e9 de Montpellier","ror":"https://ror.org/051escj72","country_code":"FR","type":"education","lineage":["https://openalex.org/I19894307"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Bruno Alonso","raw_affiliation_strings":["ICGM, CNRS, ENSCM, Universite de Montpellier, 34296 Montpellier, France"],"affiliations":[{"raw_affiliation_string":"ICGM, CNRS, ENSCM, Universite de Montpellier, 34296 Montpellier, France","institution_ids":["https://openalex.org/I19894307","https://openalex.org/I11935315","https://openalex.org/I1294671590"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5083392558","display_name":"Hazar Guesmi","orcid":"https://orcid.org/0000-0002-9369-523X"},"institutions":[{"id":"https://openalex.org/I11935315","display_name":"\u00c9cole Nationale Sup\u00e9rieure de Chimie de Montpellier","ror":"https://ror.org/03sgyqj04","country_code":"FR","type":"education","lineage":["https://openalex.org/I11935315"]},{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I19894307","display_name":"Universit\u00e9 de Montpellier","ror":"https://ror.org/051escj72","country_code":"FR","type":"education","lineage":["https://openalex.org/I19894307"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Hazar Guesmi","raw_affiliation_strings":["ICGM, CNRS, ENSCM, Universite de Montpellier, 34296 Montpellier, France"],"affiliations":[{"raw_affiliation_string":"ICGM, CNRS, ENSCM, Universite de Montpellier, 34296 Montpellier, France","institution_ids":["https://openalex.org/I19894307","https://openalex.org/I11935315","https://openalex.org/I1294671590"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5046796580","display_name":"Irina Malkin Ond\u00edk","orcid":"https://orcid.org/0000-0003-2338-1216"},"institutions":[{"id":"https://openalex.org/I4210164368","display_name":"MicroStep-MIS (Slovakia)","ror":"https://ror.org/04y300229","country_code":"SK","type":"company","lineage":["https://openalex.org/I4210164368"]}],"countries":["SK"],"is_corresponding":false,"raw_author_name":"Irina Malkin Ond\u00edk","raw_affiliation_strings":["FIIT STU in Bratislava, Ilkovi\u010dova 2, 84216 Bratislava, Slovakia","MicroStep-MIS, Spol. S.R.O., \u010cavojsk\u00e9ho 1, 84104 Bratislava, Slovakia"],"affiliations":[{"raw_affiliation_string":"FIIT STU in Bratislava, Ilkovi\u010dova 2, 84216 Bratislava, Slovakia","institution_ids":[]},{"raw_affiliation_string":"MicroStep-MIS, Spol. S.R.O., \u010cavojsk\u00e9ho 1, 84104 Bratislava, Slovakia","institution_ids":["https://openalex.org/I4210164368"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5057045544","display_name":"Tzonka Mineva","orcid":"https://orcid.org/0000-0002-9156-2396"},"institutions":[{"id":"https://openalex.org/I11935315","display_name":"\u00c9cole Nationale Sup\u00e9rieure de Chimie de Montpellier","ror":"https://ror.org/03sgyqj04","country_code":"FR","type":"education","lineage":["https://openalex.org/I11935315"]},{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I19894307","display_name":"Universit\u00e9 de Montpellier","ror":"https://ror.org/051escj72","country_code":"FR","type":"education","lineage":["https://openalex.org/I19894307"]}],"countries":["FR"],"is_corresponding":true,"raw_author_name":"Tzonka Mineva","raw_affiliation_strings":["ICGM, CNRS, ENSCM, Universite de Montpellier, 34296 Montpellier, France"],"affiliations":[{"raw_affiliation_string":"ICGM, CNRS, ENSCM, Universite de Montpellier, 34296 Montpellier, France","institution_ids":["https://openalex.org/I19894307","https://openalex.org/I11935315","https://openalex.org/I1294671590"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":7,"corresponding_author_ids":["https://openalex.org/A5057045544"],"corresponding_institution_ids":["https://openalex.org/I11935315","https://openalex.org/I1294671590","https://openalex.org/I19894307"],"apc_list":{"value":1400,"currency":"CHF","value_usd":1515},"apc_paid":{"value":1400,"currency":"CHF","value_usd":1515},"fwci":1.5443,"has_fulltext":true,"cited_by_count":15,"citation_normalized_percentile":{"value":0.80724283,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":96,"max":99},"biblio":{"volume":"10","issue":"5","first_page":"74","last_page":"74"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11809","display_name":"Advanced NMR Techniques and Applications","score":0.9997000098228455,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T11809","display_name":"Advanced NMR Techniques and Applications","score":0.9997000098228455,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"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/T11948","display_name":"Machine Learning in Materials Science","score":0.9995999932289124,"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/T11878","display_name":"Solid-state spectroscopy and crystallography","score":0.9983000159263611,"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/density-functional-theory","display_name":"Density functional theory","score":0.6606268882751465},{"id":"https://openalex.org/keywords/isotropy","display_name":"Isotropy","score":0.5008704662322998},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.48315709829330444},{"id":"https://openalex.org/keywords/zeolite","display_name":"Zeolite","score":0.4748378396034241},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.4287649393081665},{"id":"https://openalex.org/keywords/electromagnetic-shielding","display_name":"Electromagnetic shielding","score":0.42347782850265503},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.38372746109962463},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.35248011350631714},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.34998780488967896},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.34580695629119873},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.3153592646121979},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.23919418454170227},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.10825034976005554}],"concepts":[{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.6606268882751465},{"id":"https://openalex.org/C184050105","wikidata":"https://www.wikidata.org/wiki/Q273163","display_name":"Isotropy","level":2,"score":0.5008704662322998},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.48315709829330444},{"id":"https://openalex.org/C2778077586","wikidata":"https://www.wikidata.org/wiki/Q181332","display_name":"Zeolite","level":3,"score":0.4748378396034241},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.4287649393081665},{"id":"https://openalex.org/C2265751","wikidata":"https://www.wikidata.org/wiki/Q332007","display_name":"Electromagnetic shielding","level":2,"score":0.42347782850265503},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.38372746109962463},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.35248011350631714},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.34998780488967896},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.34580695629119873},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.3153592646121979},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.23919418454170227},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.10825034976005554},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.0}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.3390/computation10050074","is_oa":true,"landing_page_url":"https://doi.org/10.3390/computation10050074","pdf_url":"https://www.mdpi.com/2079-3197/10/5/74/pdf?version=1653660711","source":{"id":"https://openalex.org/S2738402919","display_name":"Computation","issn_l":"2079-3197","issn":["2079-3197"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310310987","host_organization_name":"Multidisciplinary Digital Publishing Institute","host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computation","raw_type":"journal-article"},{"id":"pmh:oai:HAL:hal-03669040v1","is_oa":true,"landing_page_url":"https://cnrs.hal.science/hal-03669040","pdf_url":null,"source":{"id":"https://openalex.org/S4306402512","display_name":"HAL (Le Centre pour la Communication Scientifique Directe)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1294671590","host_organization_name":"Centre National de la Recherche Scientifique","host_organization_lineage":["https://openalex.org/I1294671590"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Computation, 2022, 10 (5), pp.74. ⟨10.3390/computation10050074⟩","raw_type":"Journal articles"},{"id":"pmh:oai:doaj.org/article:e67f7bd521714775ba79f9ecd2482923","is_oa":true,"landing_page_url":"https://doaj.org/article/e67f7bd521714775ba79f9ecd2482923","pdf_url":null,"source":{"id":"https://openalex.org/S112646816","display_name":"SHILAP Revista de lepidopterolog\u00eda","issn_l":"0300-5267","issn":["0300-5267","2340-4078"],"is_oa":true,"is_in_doaj":true,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Computation, Vol 10, Iss 5, p 74 (2022)","raw_type":"article"},{"id":"pmh:oai:mdpi.com:/2079-3197/10/5/74/","is_oa":true,"landing_page_url":"https://dx.doi.org/10.3390/computation10050074","pdf_url":null,"source":{"id":"https://openalex.org/S4306400947","display_name":"MDPI (MDPI AG)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I4210097602","host_organization_name":"Multidisciplinary Digital Publishing Institute (Switzerland)","host_organization_lineage":["https://openalex.org/I4210097602"],"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":"Computation; Volume 10; Issue 5; Pages: 74","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.3390/computation10050074","is_oa":true,"landing_page_url":"https://doi.org/10.3390/computation10050074","pdf_url":"https://www.mdpi.com/2079-3197/10/5/74/pdf?version=1653660711","source":{"id":"https://openalex.org/S2738402919","display_name":"Computation","issn_l":"2079-3197","issn":["2079-3197"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310310987","host_organization_name":"Multidisciplinary Digital Publishing Institute","host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computation","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G5755889126","display_name":null,"funder_award_id":"A0090807369","funder_id":"https://openalex.org/F4320326256","funder_display_name":"Grand \u00c9quipement National De Calcul Intensif"},{"id":"https://openalex.org/G726803183","display_name":null,"funder_award_id":"CCRT/CINES/IDRIS","funder_id":"https://openalex.org/F4320326256","funder_display_name":"Grand \u00c9quipement National De Calcul Intensif"}],"funders":[{"id":"https://openalex.org/F4320326256","display_name":"Grand \u00c9quipement National De Calcul Intensif","ror":"https://ror.org/0010d1q40"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4280615258.pdf","grobid_xml":"https://content.openalex.org/works/W4280615258.grobid-xml"},"referenced_works_count":59,"referenced_works":["https://openalex.org/W1490790582","https://openalex.org/W1843396089","https://openalex.org/W1970097496","https://openalex.org/W1973650920","https://openalex.org/W1981491642","https://openalex.org/W1986381824","https://openalex.org/W1988790447","https://openalex.org/W1990433057","https://openalex.org/W1993582509","https://openalex.org/W2015661650","https://openalex.org/W2026195773","https://openalex.org/W2029120587","https://openalex.org/W2036113194","https://openalex.org/W2048184926","https://openalex.org/W2070668052","https://openalex.org/W2088794999","https://openalex.org/W2092157292","https://openalex.org/W2101234009","https://openalex.org/W2120145199","https://openalex.org/W2276944336","https://openalex.org/W2506034665","https://openalex.org/W2601081289","https://openalex.org/W2726778860","https://openalex.org/W2750556263","https://openalex.org/W2757803490","https://openalex.org/W2772463443","https://openalex.org/W2793443888","https://openalex.org/W2794238513","https://openalex.org/W2805461540","https://openalex.org/W2955975193","https://openalex.org/W2957746479","https://openalex.org/W2964380716","https://openalex.org/W2966569794","https://openalex.org/W2976720228","https://openalex.org/W2991048339","https://openalex.org/W2991496851","https://openalex.org/W3010272512","https://openalex.org/W3015607310","https://openalex.org/W3036441178","https://openalex.org/W3038486741","https://openalex.org/W3096817516","https://openalex.org/W3100511033","https://openalex.org/W3101930184","https://openalex.org/W3120660515","https://openalex.org/W3129164071","https://openalex.org/W3157706595","https://openalex.org/W3163362221","https://openalex.org/W3167053184","https://openalex.org/W3189795580","https://openalex.org/W3195983634","https://openalex.org/W3204129043","https://openalex.org/W3212686247","https://openalex.org/W4200219009","https://openalex.org/W4221019844","https://openalex.org/W4248191069","https://openalex.org/W6675354045","https://openalex.org/W6681651645","https://openalex.org/W6685697101","https://openalex.org/W7029359850"],"related_works":["https://openalex.org/W3158750228","https://openalex.org/W2346460465","https://openalex.org/W2912077983","https://openalex.org/W2368751403","https://openalex.org/W756767050","https://openalex.org/W1967693895","https://openalex.org/W3217796531","https://openalex.org/W2380312555","https://openalex.org/W2587744446","https://openalex.org/W2321366725"],"abstract_inverted_index":{"Machine":[0],"learning":[1,100],"approaches":[2],"can":[3],"drastically":[4],"decrease":[5],"the":[6,10,19,22,27,41,78,86,105,108,123,129],"computational":[7,23],"time":[8],"for":[9],"predictions":[11],"of":[12,21,29,53,71,82,92,107],"spectroscopic":[13],"properties":[14],"in":[15,50,85,97],"materials,":[16],"while":[17],"preserving":[18],"quality":[20],"approaches.":[24],"We":[25],"studied":[26],"performance":[28],"kernel-ridge":[30],"regression":[31,101],"(KRR)":[32],"and":[33,64],"gradient":[34],"boosting":[35],"regressor":[36],"(GBR)":[37],"models":[38],"trained":[39],"on":[40],"isotropic":[42,110],"shielding":[43,111],"values,":[44],"computed":[45,76],"with":[46,113],"density-functional":[47],"theory":[48],"(DFT),":[49],"a":[51],"series":[52],"different":[54],"known":[55],"zeolites":[56],"containing":[57],"out-of-frame":[58],"metal":[59],"cations":[60],"or":[61],"fluorine":[62],"anion":[63],"organic":[65],"structure-directing":[66],"cations.":[67],"The":[68,90,119],"smooth":[69],"overlap":[70],"atomic":[72],"position":[73],"descriptors":[74,94],"were":[75],"from":[77],"DFT-optimised":[79],"Cartesian":[80],"coordinates":[81],"each":[83],"atoms":[84],"zeolite":[87],"crystal":[88],"cells.":[89],"use":[91],"these":[93],"as":[95],"inputs":[96],"both":[98],"machine":[99],"methods":[102],"led":[103],"to":[104],"prediction":[106],"DFT":[109],"values":[112],"mean":[114],"errors":[115],"within":[116],"0.6":[117],"ppm.":[118],"results":[120],"showed":[121],"that":[122],"GBR":[124],"model":[125],"scales":[126],"better":[127],"than":[128],"KRR":[130],"model.":[131]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":4},{"year":2024,"cited_by_count":3},{"year":2023,"cited_by_count":4},{"year":2022,"cited_by_count":3}],"updated_date":"2026-03-27T05:58:40.876381","created_date":"2022-05-22T00:00:00"}