{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,26]],"date-time":"2026-10-26T21:24:04Z","timestamp":1793049844247,"version":"4.5.0"},"reference-count":59,"publisher":"American Chemical Society (ACS)","issue":"9","license":[{"start":{"date-parts":[[2026,4,25]],"date-time":"2026-04-25T00:00:00Z","timestamp":1777075200000},"content-version":"unspecified","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100003593","name":"Conselho Nacional de Desenvolvimento Cient?fico e Tecnol?gico","doi-asserted-by":"publisher","award":["308403\/2025-8"],"award-info":[{"award-number":["308403\/2025-8"]}],"id":[{"id":"10.13039\/501100003593","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100003593","name":"Conselho Nacional de Desenvolvimento Cient?fico e Tecnol?gico","doi-asserted-by":"publisher","award":["406447\/2022-5"],"award-info":[{"award-number":["406447\/2022-5"]}],"id":[{"id":"10.13039\/501100003593","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001807","name":"Funda??o de Amparo ? Pesquisa do Estado de S?o Paulo","doi-asserted-by":"publisher","award":["2022\/09589-6"],"award-info":[{"award-number":["2022\/09589-6"]}],"id":[{"id":"10.13039\/501100001807","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001807","name":"Funda??o de Amparo ? Pesquisa do Estado de S?o Paulo","doi-asserted-by":"publisher","award":["2023\/09820-2"],"award-info":[{"award-number":["2023\/09820-2"]}],"id":[{"id":"10.13039\/501100001807","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001807","name":"Funda??o de Amparo ? Pesquisa do Estado de S?o Paulo","doi-asserted-by":"publisher","award":["2023\/14931-8"],"award-info":[{"award-number":["2023\/14931-8"]}],"id":[{"id":"10.13039\/501100001807","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001807","name":"Funda??o de Amparo ? Pesquisa do Estado de S?o Paulo","doi-asserted-by":"publisher","award":["2025\/06024-6"],"award-info":[{"award-number":["2025\/06024-6"]}],"id":[{"id":"10.13039\/501100001807","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001807","name":"Funda??o de Amparo ? Pesquisa do Estado de S?o Paulo","doi-asserted-by":"publisher","award":["2025\/09430-5"],"award-info":[{"award-number":["2025\/09430-5"]}],"id":[{"id":"10.13039\/501100001807","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100002322","name":"Coordena??o de Aperfei?oamento de Pessoal de N?vel Superior","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100002322","id-type":"DOI","asserted-by":"publisher"}]},{"name":"Instituto Nacional de Ci?ncia e Tecnologia, Materials Informatics"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2026,5,11]]},"DOI":"10.1021\/acs.jcim.6c00752","type":"journal-article","created":{"date-parts":[[2026,4,25]],"date-time":"2026-04-25T13:54:22Z","timestamp":1777125262000},"page":"5234-5248","source":"Crossref","is-referenced-by-count":2,"title":["Rational Design of Single-Phase High-Entropy Oxides via Large Language Model Data Mining and Explainable Machine Learning"],"prefix":"10.1021","volume":"66","author":[{"ORCID":"https:\/\/orcid.org\/0009-0006-8803-6818","authenticated-orcid":true,"given":"Arthur","family":"da Silva Sousa Santos","sequence":"first","affiliation":[{"name":"Center for Engineering, Modeling and Applied Social Sciences, Federal University of ABC (UFABC), Av. dos Estados, 5001, Bang\u00fa, Santo Andr\u00e9, S\u00e3o Paulo 09210-580, Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4350-3295","authenticated-orcid":true,"given":"Elena","family":"Stojanovska","sequence":"additional","affiliation":[{"name":"Independent Researcher","place":["Trento, Italy"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0073-3231","authenticated-orcid":true,"suffix":"Jr","given":"Antonio Augusto","family":"Alves","sequence":"additional","affiliation":[{"name":"Ilum School of Science, Brazilian Center for Research in Energy and Materials (CNPEM), Rua Lauro Vannucci, 1020, Fazenda Santa C\u00e2ndida, Campinas, S\u00e3o Paulo 13083-970, Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3113-2597","authenticated-orcid":true,"given":"Amauri Jardim","family":"de Paula","sequence":"additional","affiliation":[{"name":"Aeronautics Institute of Technology (ITA), Pra\u00e7a Marechal Eduardo Gomes, 50, Vila das Acacias, S\u00e3o Jos\u00e9 dos Campos, S\u00e3o Paulo 12228-900, Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7291-1917","authenticated-orcid":true,"given":"Daniel Zanetti","family":"de Florio","sequence":"additional","affiliation":[{"name":"Center for Engineering, Modeling and Applied Social Sciences, Federal University of ABC (UFABC), Av. dos Estados, 5001, Bang\u00fa, Santo Andr\u00e9, S\u00e3o Paulo 09210-580, Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3126-7619","authenticated-orcid":true,"given":"James Moraes","family":"de Almeida","sequence":"additional","affiliation":[{"name":"Ilum School of Science, Brazilian Center for Research in Energy and Materials (CNPEM), Rua Lauro Vannucci, 1020, Fazenda Santa C\u00e2ndida, Campinas, S\u00e3o Paulo 13083-970, Brazil"},{"name":"Center of Natural and Human Sciences, Federal University of ABC (UFABC), Av. dos Estados, 5001, Bang\u00fa, Santo Andr\u00e9, S\u00e3o Paulo 09210-580, Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,4,25]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1002\/adem.200300567"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1038\/ncomms9485"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmrt.2024.09.063"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1039\/D5FD00110B"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1016\/j.pmatsci.2024.101385"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1016\/j.jeurceramsoc.2023.09.056"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1016\/j.gr.2023.03.025"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1016\/j.joule.2025.102198"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1016\/j.cossms.2023.101057"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1002\/aenm.202102355"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1016\/j.apcatb.2025.125590"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1016\/j.fuel.2025.136190"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.4c12838"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1021\/acscatal.3c05915"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1021\/acsanm.4c00103"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1111\/jace.19518"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1038\/s44387-025-00019-5"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1088\/2632-2153\/ae011a"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-025-64458-z"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1088\/2632-2153\/ad2f52"},{"key":"ref21\/cit21","unstructured":"GPT-3.5 Turbo (AI Large Language Model).\nOpenAI, https:\/\/developers.openai.com\/api\/docs\/models\/gpt-3.5-turbo (accessed April 04, 2026)."},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1016\/j.identj.2025.109358"},{"key":"ref23\/cit23","unstructured":"Llama 4 (AI Large Language Model). Meta, https:\/\/llama.meta.com\/ (accessed\nApril 04, 2026)."},{"key":"ref24\/cit24","unstructured":"Qwen3 (AI Large\nLanguage Model). Qwen, https:\/\/qwen.ai\/blog?id=qwen3, (accessed April 04, 2026)."},{"key":"ref25\/cit25","unstructured":"DeepSeek-V3.2 (AI Large Language Model). DeepSeek, https:\/\/api-docs.deepseek.com\/, (accessed April 04, 2026)."},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-024-45563-x"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.5c02033"},{"key":"ref28\/cit28","unstructured":"gpt-oss-120b (AI Largue Language Model). OpenAI, https:\/\/developers.openai.com\/api\/docs\/models\/gpt-oss-120b,\n(accessed April 02, 2026)."},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1039\/D4EY00104D"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1016\/j.nanoen.2022.108084"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.21105\/joss.05388"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1016\/j.calphad.2016.05.002"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1002\/adfm.202205142"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1002\/adma.201806236"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1039\/C9TA05698J"},{"key":"ref36\/cit36","unstructured":"Mentel, \u0141. Mendeleev: A Python Resource for Properties of Chemical Elements, Ions and Isotopes, Ver. 0.17.0, https:\/\/github.com\/lmmentel\/mendeleev, (accessed April 02, 2026)."},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1038\/ncomms15679"},{"key":"ref38\/cit38","first-page":"2825","volume":"12","author":"Pedregosa F.","year":"2011","journal-title":"J. Mach. Learn. Res."},{"key":"ref39\/cit39","doi-asserted-by":"crossref","first-page":"15","DOI":"10.1007\/978-3-030-29726-8_2","volume-title":"Machine Learning and Knowledge Extraction: Third IFIP TC 5, TC 12, WG 8.4, WG 8.9, WG 12.9 International Cross-Domain Conference, CD-MAKE 2019, Canterbury, UK, August 26\u201329, 2019, Proceedings","volume":"11713","author":"Blanco-Justicia A.","year":"2019"},{"key":"ref40\/cit40","doi-asserted-by":"crossref","unstructured":"Akiba, T.; Sano, S.; Yanase, T.; Ohta, T.; Koyama, M.\n                      Optuna: A Next-Generation Hyperparameter Optimization Framework\n                      , Proceedings of the 25th ACM SIGKDD International Conference on Knowledge Discovery and Data Mining. Anchorage, AK, USA; 2019; pp 2623\u20132631.","DOI":"10.1145\/3292500.3330701"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1016\/j.actamat.2025.121689"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1021\/acsami.4c02957"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1039\/D5SE00340G"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-020-2649-2"},{"key":"ref45\/cit45","unstructured":"Lundberg, S. M.; Lee, S.I. A Unified Approach to Interpreting Model Predictions, 2017 https:\/\/papers.nips.cc\/paper\/7062-a-unified-approach-to-interpreting-model-predictions."},{"key":"ref46\/cit46","doi-asserted-by":"crossref","unstructured":"Marcilio, W. E.; Eler, D. M.\n                      From Explanations to Feature Selection: Assessing SHAP Values as Feature Selection Mechanism\n                      , 2020 33rd SIBGRAPI Conference on Graphics, Patterns and Images (SIBGRAPI). Recife\/Porto de Galinhas, Brazil; 2020; pp 340\u2013347.","DOI":"10.1109\/SIBGRAPI51738.2020.00053"},{"key":"ref47\/cit47","doi-asserted-by":"crossref","unstructured":"Umoh, U. A.; Eyoh, I. J.; Murugesan, V. S.; Nyoho, E. E.\n                      Artificial Intelligence and Machine Learning for EDGE Computing\n                      ; Pandey, R.; Khatri, S. K.; Singh, N. K.; Verma, P., Eds. Elsevier, 2022; pp 207\u2013233.","DOI":"10.1016\/B978-0-12-824054-0.00025-3"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1016\/j.sciaf.2025.e03069"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-025-17802-8"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/btz734"},{"key":"ref51\/cit51","unstructured":"Johnsson, M.; Lemmens, P.\n                      Handbook of Magnetism and Advanced Magnetic Materials\n                      ; Kronm\u00fcller, H.; Parkin, S., Eds. Wiley: Chichester, UK, 2007; Vol. 4, pp 1\u20139."},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.2298\/PAC2401001D"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.3390\/ma16083134"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.1021\/acsomega.0c00831"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1016\/j.seppur.2023.125403"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1063\/1.3587228"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1039\/D4RA07460B"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.1126\/sciadv.aav0693"},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-024-45914-8"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.6c00752","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.6c00752","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,5,16]],"date-time":"2026-05-16T07:38:33Z","timestamp":1778917113000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.6c00752"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,4,25]]},"references-count":59,"journal-issue":{"issue":"9","published-print":{"date-parts":[[2026,5,11]]}},"alternative-id":["10.1021\/acs.jcim.6c00752"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.6c00752","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,4,25]]}}}