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Technol."],"published-print":{"date-parts":[[2025,9,30]]},"abstract":"<jats:title>Abstract<\/jats:title>\n               <jats:p>The structure and electronic properties of nitrides have garnered significant research interest. To improve prediction efficiency and generalization ability, this study proposes an large language model (LLM) fine-tuning method trained by data with description of nitride crystal structure, obtaining textual data directly through automated workflow, bypassing the need for complex feature engineering. The outcomes demonstrate a notable enhancement in the prediction of material properties. With the GPT-3.5-turbo model fine-tuned, the <jats:inline-formula>\n                     <jats:tex-math\/>\n                     <mml:math xmlns:mml=\"http:\/\/www.w3.org\/1998\/Math\/MathML\" overflow=\"scroll\">\n                        <mml:mrow>\n                           <mml:msup>\n                              <mml:mrow>\n                                 <mml:mi mathvariant=\"italic\">R<\/mml:mi>\n                              <\/mml:mrow>\n                              <mml:mrow>\n                                 <mml:mn>2<\/mml:mn>\n                              <\/mml:mrow>\n                           <\/mml:msup>\n                        <\/mml:mrow>\n                     <\/mml:math>\n                  <\/jats:inline-formula> value went up from 0.6890 to 0.9868 and from 0.5119 to 0.9824. The fine-tuned GPT-3.5-turbo model outperforms GPT-3.5 and GPT-4.0 in terms of average prediction accuracy, with a 73.43<jats:inline-formula>\n                     <jats:tex-math\/>\n                     <mml:math xmlns:mml=\"http:\/\/www.w3.org\/1998\/Math\/MathML\" overflow=\"scroll\">\n                        <mml:mrow>\n                           <mml:mrow>\n                              <mml:mi mathvariant=\"normal\">%<\/mml:mi>\n                           <\/mml:mrow>\n                        <\/mml:mrow>\n                     <\/mml:math>\n                  <\/jats:inline-formula> and 67.13<jats:inline-formula>\n                     <jats:tex-math\/>\n                     <mml:math xmlns:mml=\"http:\/\/www.w3.org\/1998\/Math\/MathML\" overflow=\"scroll\">\n                        <mml:mrow>\n                           <mml:mrow>\n                              <mml:mi mathvariant=\"normal\">%<\/mml:mi>\n                           <\/mml:mrow>\n                        <\/mml:mrow>\n                     <\/mml:math>\n                  <\/jats:inline-formula> increase, respectively. Additionally, the generalizability of the model is checked by applying it to unknown nitrides. The average accuracy of the fine-tuned GPT-3.5-turbo model are 90.50<jats:inline-formula>\n                     <jats:tex-math\/>\n                     <mml:math xmlns:mml=\"http:\/\/www.w3.org\/1998\/Math\/MathML\" overflow=\"scroll\">\n                        <mml:mrow>\n                           <mml:mrow>\n                              <mml:mi mathvariant=\"normal\">%<\/mml:mi>\n                           <\/mml:mrow>\n                        <\/mml:mrow>\n                     <\/mml:math>\n                  <\/jats:inline-formula> and 80.40<jats:inline-formula>\n                     <jats:tex-math\/>\n                     <mml:math xmlns:mml=\"http:\/\/www.w3.org\/1998\/Math\/MathML\" overflow=\"scroll\">\n                        <mml:mrow>\n                           <mml:mrow>\n                              <mml:mi mathvariant=\"normal\">%<\/mml:mi>\n                           <\/mml:mrow>\n                        <\/mml:mrow>\n                     <\/mml:math>\n                  <\/jats:inline-formula>, compared with the results of the first principles calculation. These outcomes are on par with what shallow ML models achieve. The results of this work demonstrate that fine-tuned LLMs can serve as effective and generalizable tools for predicting the band gap (<jats:inline-formula>\n                     <jats:tex-math\/>\n                     <mml:math xmlns:mml=\"http:\/\/www.w3.org\/1998\/Math\/MathML\" overflow=\"scroll\">\n                        <mml:mrow>\n                           <mml:mrow>\n                              <mml:msub>\n                                 <mml:mrow>\n                                    <mml:mi mathvariant=\"italic\">E<\/mml:mi>\n                                 <\/mml:mrow>\n                                 <mml:mi>g<\/mml:mi>\n                              <\/mml:msub>\n                           <\/mml:mrow>\n                        <\/mml:mrow>\n                     <\/mml:math>\n                  <\/jats:inline-formula>) and formation energy (<jats:inline-formula>\n                     <jats:tex-math\/>\n                     <mml:math xmlns:mml=\"http:\/\/www.w3.org\/1998\/Math\/MathML\" overflow=\"scroll\">\n                        <mml:mrow>\n                           <mml:mi mathvariant=\"normal\">\u0394<\/mml:mi>\n                           <mml:mrow>\n                              <mml:msub>\n                                 <mml:mtext mathvariant=\"italic\">H<\/mml:mtext>\n                                 <mml:mrow>\n                                    <mml:mi mathvariant=\"normal\">f<\/mml:mi>\n                                 <\/mml:mrow>\n                              <\/mml:msub>\n                           <\/mml:mrow>\n                        <\/mml:mrow>\n                     <\/mml:math>\n                  <\/jats:inline-formula>) of III-VIIIB and III-IVA nitrides, thereby simplifying the prediction process and saving time.<\/jats:p>","DOI":"10.1088\/2632-2153\/adf374","type":"journal-article","created":{"date-parts":[[2025,7,23]],"date-time":"2025-07-23T22:51:46Z","timestamp":1753311106000},"page":"035019","update-policy":"https:\/\/doi.org\/10.1088\/crossmark-policy","source":"Crossref","is-referenced-by-count":0,"title":["Domain-specific large language model for predicting band gap and formation energy of III-VIIIB and III-IVA nitrides based on fine-tuned GPT-3.5-turbo"],"prefix":"10.1088","volume":"6","author":[{"ORCID":"https:\/\/orcid.org\/0009-0001-1111-7306","authenticated-orcid":false,"given":"Lin","family":"Hu","sequence":"first","affiliation":[]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1650-4276","authenticated-orcid":true,"given":"Guozhu","family":"Jia","sequence":"additional","affiliation":[]}],"member":"266","published-online":{"date-parts":[[2025,8,4]]},"reference":[{"key":"mlstadf374bib1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jpcs.2021.110011","article-title":"Stability and electronic and optical properties of ternary nitride phases of MgSnN2: a first-principles study","volume":"153","author":"Dumre","year":"2021","journal-title":"J. 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