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Assessment of fine-tuned large language models for real-world chemistry and material science applications.

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Title: Assessment of fine-tuned large language models for real-world chemistry and material science applications.
Authors: Van Herck J; Laboratory of Molecular Simulation (LSMO), Institut des Sciences et Ingénierie Chimiques, École Polytechnique Fédérale de Lausanne (EPFL) Rue de l'Industrie 17 CH-1951 Sion Switzerland Berend.Smit@epfl.ch., Gil MV; Laboratory of Molecular Simulation (LSMO), Institut des Sciences et Ingénierie Chimiques, École Polytechnique Fédérale de Lausanne (EPFL) Rue de l'Industrie 17 CH-1951 Sion Switzerland Berend.Smit@epfl.ch.; Instituto de Ciencia y TecnologÍa del Carbono (INCAR), CSIC Francisco Pintado Fe 26 33011 Oviedo Spain., Jablonka KM; Laboratory of Molecular Simulation (LSMO), Institut des Sciences et Ingénierie Chimiques, École Polytechnique Fédérale de Lausanne (EPFL) Rue de l'Industrie 17 CH-1951 Sion Switzerland Berend.Smit@epfl.ch.; Laboratory of Organic and Tecnolog'ıa Chemistry (IOMC), Friedrich Schiller University Jena Humboldtstrasse 10 07743 Jena Germany.; Helmholtz Institute for Polymers in Energy Applications Jena (HIPOLE Jena) Lessingstrasse 12-14 07743 Jena Germany., Abrudan A; Yusuf Hamied Department of Chemistry, University of Cambridge Cambridge CB2 1EW UK., Anker AS; Department of Energy Conversion and Storage, Technical University of Denmark DK-2800 Kgs. Lyngby Denmark.; Department of Chemistry, University of Oxford Oxford OX1 3TA UK., Asgari M; Department of Chemical Engineering & Biotechnology, University of Cambridge Philippa Fawcett Drive Cambridge CB3 0AS UK., Blaiszik B; Department of Computer Science, University of Chicago Chicago IL 60637 USA.; Data Science and Learning Division, Argonne National Laboratory Lemont IL 60439 USA., Buffo A; Department of Applied Science and Technology (DISAT), Politecnico di Torino 10129 Turino Italy., Choudhury L; Laboratory of Catalysis and Organic Synthesis (LCSO), Institute of Chemical Sciences and Engineering (ISIC), École Polytechnique Fédérale de Lausanne (EPFL) CH-1015 Lausanne Switzerland., Corminboeuf C; Laboratory for Computational Molecular Design (LCMD), Institute of Chemical Sciences and Engineering (ISIC), École Polytechnique Fédérale de Lausanne (EPFL) CH-1015 Lausanne Switzerland., Daglar H; Department of Chemical and Biological Engineering, Koç University Rumelifeneri Yolu, Sariyer 34450 Istanbul Turkey., Elahi AM; Laboratory of Molecular Simulation (LSMO), Institut des Sciences et Ingénierie Chimiques, École Polytechnique Fédérale de Lausanne (EPFL) Rue de l'Industrie 17 CH-1951 Sion Switzerland Berend.Smit@epfl.ch., Foster IT; Department of Computer Science, University of Chicago Chicago IL 60637 USA.; Data Science and Learning Division, Argonne National Laboratory Lemont IL 60439 USA., Garcia S; The Research Centre for Carbon Solutions (RCCS), School of Engineering and Physical Sciences, Heriot-Watt University Edinburgh EH14 4AS UK., Garvin M; The Research Centre for Carbon Solutions (RCCS), School of Engineering and Physical Sciences, Heriot-Watt University Edinburgh EH14 4AS UK., Godin G; BIGCHEM GmbH Valerystraße 49 85716 Unterschleißheim Germany., Good LL; Yusuf Hamied Department of Chemistry, University of Cambridge Cambridge CB2 1EW UK.; Laboratory of Chemical Physics, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health Bethesda Maryland 20892 USA., Gu J; Institute of Metallic Biomaterials, Helmholtz Zentrum Hereon Geesthacht Germany., Xiao Hu N; Laboratory of Molecular Simulation (LSMO), Institut des Sciences et Ingénierie Chimiques, École Polytechnique Fédérale de Lausanne (EPFL) Rue de l'Industrie 17 CH-1951 Sion Switzerland Berend.Smit@epfl.ch., Jin X; Laboratory of Molecular Simulation (LSMO), Institut des Sciences et Ingénierie Chimiques, École Polytechnique Fédérale de Lausanne (EPFL) Rue de l'Industrie 17 CH-1951 Sion Switzerland Berend.Smit@epfl.ch., Junkers T; Polymer Reaction Design Group, School of Chemistry, Monash University Clayton VIC 3800 Australia., Keskin S; Department of Chemical and Biological Engineering, Koç University Rumelifeneri Yolu, Sariyer 34450 Istanbul Turkey., Knowles TPJ; Yusuf Hamied Department of Chemistry, University of Cambridge Cambridge CB2 1EW UK.; Cavendish Laboratory, Department of Physics, University of Cambridge Cambridge CB3 0HE UK., Laplaza R; Laboratory for Computational Molecular Design (LCMD), Institute of Chemical Sciences and Engineering (ISIC), École Polytechnique Fédérale de Lausanne (EPFL) CH-1015 Lausanne Switzerland., Lessona M; Department of Applied Science and Technology (DISAT), Politecnico di Torino 10129 Turino Italy., Majumdar S; Laboratory of Molecular Simulation (LSMO), Institut des Sciences et Ingénierie Chimiques, École Polytechnique Fédérale de Lausanne (EPFL) Rue de l'Industrie 17 CH-1951 Sion Switzerland Berend.Smit@epfl.ch., Mashhadimoslem H; Department of Chemical Engineering, University of Waterloo Waterloo N2L3G1 Canada., McIntosh RD; Institute of Chemical Sciences, School of Engineering and Physical Sciences, Heriot-Watt University Edinburgh EH14 4AS UK., Moosavi SM; Chemical Engineering & Applied Chemistry, University of Toronto Toronto Ontario M5S 3E5 Canada., Mouriño B; Laboratory of Molecular Simulation (LSMO), Institut des Sciences et Ingénierie Chimiques, École Polytechnique Fédérale de Lausanne (EPFL) Rue de l'Industrie 17 CH-1951 Sion Switzerland Berend.Smit@epfl.ch., Nerli F; Dipartimento di Chimica e Chimica Industriale, Unità di Ricerca INSTM, Università di Pisa Via Giuseppe Moruzzi 13 56124 Pisa Italy., Pevida C; Instituto de Ciencia y TecnologÍa del Carbono (INCAR), CSIC Francisco Pintado Fe 26 33011 Oviedo Spain., Poudineh N; The Research Centre for Carbon Solutions (RCCS), School of Engineering and Physical Sciences, Heriot-Watt University Edinburgh EH14 4AS UK., Rajabi-Kochi M; Chemical Engineering & Applied Chemistry, University of Toronto Toronto Ontario M5S 3E5 Canada., Saar KL; Yusuf Hamied Department of Chemistry, University of Cambridge Cambridge CB2 1EW UK., Hooriabad Saboor F; Chemical Engineering Department, University of Mohaghegh Ardabili P. O. Box 179 Ardabil Iran., Sagharichiha M; Department of Chemical Engineering, College of Engineering, University of Tehran Tehran Iran., Schmidt KJ; Department of Computer Science, University of Chicago Chicago IL 60637 USA., Shi J; Department of Chemical Engineering, Massachusetts Institute of Technology Cambridge MA 02139 USA.; Department of Chemical and Biomolecular Engineering, University of Notre Dame Notre Dame Indiana 46556 USA., Simone E; Department of Applied Science and Technology (DISAT), Politecnico di Torino 10129 Turino Italy., Svatunek D; Institute of Applied Synthetic Chemistry, TU Wien Getreidemarkt 9 1060 Vienna Austria., Taddei M; Dipartimento di Chimica e Chimica Industriale, Unità di Ricerca INSTM, Università di Pisa Via Giuseppe Moruzzi 13 56124 Pisa Italy., Tetko I; BIGCHEM GmbH Valerystraße 49 85716 Unterschleißheim Germany.; Institute of Structural Biology, Molecular Targets and Therapeutics Center, Helmholtz Munich - Deutsches Forschungszentrum für Gesundheit und Umwelt (GmbH) Ingolstädter Landstraße 1 85764 Neuherberg Germany., Tolnai D; Institute of Metallic Biomaterials, Helmholtz Zentrum Hereon Geesthacht Germany., Vahdatifar S; Department of Chemical Engineering, College of Engineering, University of Tehran Tehran Iran., Whitmer J; Department of Chemical and Biomolecular Engineering, University of Notre Dame Notre Dame Indiana 46556 USA.; Department of Chemistry and Biochemistry, University of Notre Dame Notre Dame Indiana 46556 USA., Wieland DCF; Institute of Metallic Biomaterials, Helmholtz Zentrum Hereon Geesthacht Germany., Willumeit-Römer R; Institute of Metallic Biomaterials, Helmholtz Zentrum Hereon Geesthacht Germany., Züttel A; Laboratory of Materials for Renewable Energy (LMER), Institut des Sciences et Ingénierie Chimiques, École Polytechnique Fédérale de Lausanne (EPFL) Rue de l'Industrie 17 CH-1951 Sion Switzerland., Smit B; Laboratory of Molecular Simulation (LSMO), Institut des Sciences et Ingénierie Chimiques, École Polytechnique Fédérale de Lausanne (EPFL) Rue de l'Industrie 17 CH-1951 Sion Switzerland Berend.Smit@epfl.ch.
Source: Chemical science [Chem Sci] 2024 Nov 22; Vol. 16 (2), pp. 670-684. Date of Electronic Publication: 2024 Nov 22 (Print Publication: 2025).
Publication Type: Journal Article
Journal Info: Publisher: Royal Society of Chemistry Country of Publication: England NLM ID: 101545951 Publication Model: eCollection Cited Medium: Print ISSN: 2041-6520 (Print) Linking ISSN: 20416520 NLM ISO Abbreviation: Chem Sci Subsets: PubMed not MEDLINE
Database: MEDLINE Ultimate
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PubType: Academic Journal
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  Data: <searchLink fieldCode="AU" term="%22Van+Herck+J%22">Van Herck J</searchLink>; Laboratory of Molecular Simulation (LSMO), Institut des Sciences et Ingénierie Chimiques, École Polytechnique Fédérale de Lausanne (EPFL) Rue de l'Industrie 17 CH-1951 Sion Switzerland Berend.Smit@epfl.ch.<br /><searchLink fieldCode="AU" term="%22Gil+MV%22">Gil MV</searchLink>; Laboratory of Molecular Simulation (LSMO), Institut des Sciences et Ingénierie Chimiques, École Polytechnique Fédérale de Lausanne (EPFL) Rue de l'Industrie 17 CH-1951 Sion Switzerland Berend.Smit@epfl.ch.; Instituto de Ciencia y TecnologÍa del Carbono (INCAR), CSIC Francisco Pintado Fe 26 33011 Oviedo Spain.<br /><searchLink fieldCode="AU" term="%22Jablonka+KM%22">Jablonka KM</searchLink>; Laboratory of Molecular Simulation (LSMO), Institut des Sciences et Ingénierie Chimiques, École Polytechnique Fédérale de Lausanne (EPFL) Rue de l'Industrie 17 CH-1951 Sion Switzerland Berend.Smit@epfl.ch.; Laboratory of Organic and Tecnolog'ıa Chemistry (IOMC), Friedrich Schiller University Jena Humboldtstrasse 10 07743 Jena Germany.; Helmholtz Institute for Polymers in Energy Applications Jena (HIPOLE Jena) Lessingstrasse 12-14 07743 Jena Germany.<br /><searchLink fieldCode="AU" term="%22Abrudan+A%22">Abrudan A</searchLink>; Yusuf Hamied Department of Chemistry, University of Cambridge Cambridge CB2 1EW UK.<br /><searchLink fieldCode="AU" term="%22Anker+AS%22">Anker AS</searchLink>; Department of Energy Conversion and Storage, Technical University of Denmark DK-2800 Kgs. 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Laboratory of Molecular Simulation (LSMO), Institut des Sciences et Ingénierie Chimiques, École Polytechnique Fédérale de Lausanne (EPFL) Rue de l'Industrie 17 CH-1951 Sion Switzerland Berend.Smit@epfl.ch.<br /><searchLink fieldCode="AU" term="%22Junkers+T%22">Junkers T</searchLink>; Polymer Reaction Design Group, School of Chemistry, Monash University Clayton VIC 3800 Australia.<br /><searchLink fieldCode="AU" term="%22Keskin+S%22">Keskin S</searchLink>; Department of Chemical and Biological Engineering, Koç University Rumelifeneri Yolu, Sariyer 34450 Istanbul Turkey.<br /><searchLink fieldCode="AU" term="%22Knowles+TPJ%22">Knowles TPJ</searchLink>; Yusuf Hamied Department of Chemistry, University of Cambridge Cambridge CB2 1EW UK.; Cavendish Laboratory, Department of Physics, University of Cambridge Cambridge CB3 0HE UK.<br /><searchLink fieldCode="AU" term="%22Laplaza+R%22">Laplaza R</searchLink>; Laboratory for Computational Molecular Design (LCMD), Institute of Chemical Sciences and Engineering (ISIC), École Polytechnique Fédérale de Lausanne (EPFL) CH-1015 Lausanne Switzerland.<br /><searchLink fieldCode="AU" term="%22Lessona+M%22">Lessona M</searchLink>; 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Laboratory of Molecular Simulation (LSMO), Institut des Sciences et Ingénierie Chimiques, École Polytechnique Fédérale de Lausanne (EPFL) Rue de l'Industrie 17 CH-1951 Sion Switzerland Berend.Smit@epfl.ch.<br /><searchLink fieldCode="AU" term="%22Nerli+F%22">Nerli F</searchLink>; Dipartimento di Chimica e Chimica Industriale, Unità di Ricerca INSTM, Università di Pisa Via Giuseppe Moruzzi 13 56124 Pisa Italy.<br /><searchLink fieldCode="AU" term="%22Pevida+C%22">Pevida C</searchLink>; Instituto de Ciencia y TecnologÍa del Carbono (INCAR), CSIC Francisco Pintado Fe 26 33011 Oviedo Spain.<br /><searchLink fieldCode="AU" term="%22Poudineh+N%22">Poudineh N</searchLink>; The Research Centre for Carbon Solutions (RCCS), School of Engineering and Physical Sciences, Heriot-Watt University Edinburgh EH14 4AS UK.<br /><searchLink fieldCode="AU" term="%22Rajabi-Kochi+M%22">Rajabi-Kochi M</searchLink>; Chemical Engineering & Applied Chemistry, University of Toronto Toronto Ontario M5S 3E5 Canada.<br /><searchLink fieldCode="AU" term="%22Saar+KL%22">Saar KL</searchLink>; 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  Data: <searchLink fieldCode="JN" term="%22101545951%22">Chemical science</searchLink> [Chem Sci] 2024 Nov 22; Vol. 16 (2), pp. 670-684. <i>Date of Electronic Publication: </i>2024 Nov 22 (<i>Print Publication: </i>2025).
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      – PersonEntity:
          Name:
            NameFull: Hooriabad Saboor F
      – PersonEntity:
          Name:
            NameFull: Sagharichiha M
      – PersonEntity:
          Name:
            NameFull: Schmidt KJ
      – PersonEntity:
          Name:
            NameFull: Shi J
      – PersonEntity:
          Name:
            NameFull: Simone E
      – PersonEntity:
          Name:
            NameFull: Svatunek D
      – PersonEntity:
          Name:
            NameFull: Taddei M
      – PersonEntity:
          Name:
            NameFull: Tetko I
      – PersonEntity:
          Name:
            NameFull: Tolnai D
      – PersonEntity:
          Name:
            NameFull: Vahdatifar S
      – PersonEntity:
          Name:
            NameFull: Whitmer J
      – PersonEntity:
          Name:
            NameFull: Wieland DCF
      – PersonEntity:
          Name:
            NameFull: Willumeit-Römer R
      – PersonEntity:
          Name:
            NameFull: Züttel A
      – PersonEntity:
          Name:
            NameFull: Smit B
    IsPartOfRelationships:
      – BibEntity:
          Dates:
            – D: 22
              M: 11
              Text: 2024 Nov 22
              Type: published
              Y: 2024
          Identifiers:
            – Type: issn-print
              Value: 2041-6520
          Numbering:
            – Type: volume
              Value: 16
            – Type: issue
              Value: 2
          Titles:
            – TitleFull: Chemical science
              Type: main
ResultId 1