Supporting AI Readiness Through Digital Workflows in Materials Science

Advanced Engineering Materials

Abstract

Materials science produces heterogeneous data across experiments, simulations, and industrial processes that often remain bound to local formats, manual procedures, and project‐specific software. Digital workflows address this fragmentation through explicit, repeatable, and machine‐actionable pipelines. This article examines 13 workflow contributions from the second and third funding phases of the MaterialDigital initiative. The contributions cover data acquisition and FAIR storage, simulation automation, multiscale integration, and AI/ML‐driven optimization. Here, AI‐readiness denotes the documented capacity of workflows and their artifacts to be reliably interpreted, executed, assessed, reused, and, where intended, invoked or adapted by automated systems; it does not require the direct application of artificial intelligence. Eight comparison aspects capture data and metadata, reusable artifacts, orchestration, robustness, cross‐scale coupling, transfer validation, learning and optimization, and adaptive or agent‐accessible operation. By distinguishing demonstrated capabilities from plans, the comparison shows how workflows support AI‐ready research both through integrated AI methods and through structured, traceable, and reusable pipelines. Across the projects, stable data structures, persistent artifacts, executable orchestration, and scientific validation recur as foundations, whereas adaptive operation and agent‐accessible interfaces remain specialized. Wider interoperability would additionally benefit from shared interfaces and explicit, portable descriptions of workflow artifacts.

Authors 65

1. Marian Bruns

   Max-Planck-Institut für Nachhaltige Materialien

   Affiliation as printed

   Computational Materials Design (CM) Max‐Planck‐Institute for Sustainable Materials Düsseldorf Germany

2. Lateef Abdul

   Karlsruhe Institute of Technology

   Affiliation as printed

   Karlsruhe Institute of Technology (KIT) Institute of Nanotechnology (INT) Eggenstein‐Leopoldshafen Germany

3. S. Barth

   Fraunhofer Institute for Organic Electronics, Electron Beam and Plasma Technology

   Affiliation as printed

   Fraunhofer Institute for Electron Beam and Plasma Technology (FEP) Dresden Germany

4. Martin Glauer

   Otto-von-Guericke-Universität Magdeburg

   Affiliation as printed

   Otto von Guericke University Magdeburg Magdeburg Germany

5. Fabian Neuhaus

   Otto-von-Guericke-Universität Magdeburg

   Affiliation as printed

   Otto von Guericke University Magdeburg Magdeburg Germany

6. Jan‐Ole Perschewski

   Otto-von-Guericke-Universität Magdeburg

   Affiliation as printed

   Otto von Guericke University Magdeburg Magdeburg Germany

7. Thomas Bjarsch

   Fraunhofer Institute for Casting, Composite and Processing Technology IGCV

   Affiliation as printed

   Fraunhofer Institute for Casting, Composite and Processing Technology (IGCV) Augsburg Germany

8. Henrik Abel
   Affiliation as printed

   Enari GmbH Garching Germany

9. Johannes Bosch
   Affiliation as printed

   Aalen University of Applied Sciences Aalen Germany

10. Niklas Meyer
    Affiliation as printed

    Novicos GmbH Hamburg Germany

11. Peter Hofmann

    Fraunhofer Institute for Digital Media Technology

    Affiliation as printed

    Fraunhofer Institute for Digital Media Technology (IDMT) Ilmenau Germany

12. Marc Drechsler
    Affiliation as printed

    Cotesa GmbH Mittweida Germany

13. Alexander Dyck

    Robert Bosch (Germany)

    Affiliation as printed

    Robert Bosch GmbH Stuttgart Germany

14. Dhanunjaya K. Nerella

    Ruhr University Bochum

    Affiliation as printed

    Ruhr‐Universität Bochum, ICAMS Bochum Germany

15. Marvin Tegeler

    Ruhr University Bochum

    Affiliation as printed

    OpenPhase Solutions GmbH Bochum Germany

    Ruhr‐Universität Bochum, ICAMS Bochum Germany

16. Oleg Shchyglo

    Ruhr University Bochum

    Affiliation as printed

    OpenPhase Solutions GmbH Bochum Germany

    Ruhr‐Universität Bochum, ICAMS Bochum Germany

17. Ingo Steinbach

    Ruhr University Bochum

    Affiliation as printed

    OpenPhase Solutions GmbH Bochum Germany

    Ruhr‐Universität Bochum, ICAMS Bochum Germany

18. Timo Klecker
    Affiliation as printed

    DECOIT GmbH & Co. Bremen Germany

19. Henk Birkholz

    Leibniz-Institut für Werkstofforientierte Technologien - IWT

    Affiliation as printed

    Leibniz‐Institute for Materials Engineering – IWT Bremen Germany

20. E Borzabadi Farahani

    Federal Institute For Materials Research and Testing

    Affiliation as printed

    Bundesanstalt für Materialforschung und ‐prüfung (BAM) Berlin Germany

21. Bernard Fedelich

    Federal Institute For Materials Research and Testing

    Affiliation as printed

    Bundesanstalt für Materialforschung und ‐prüfung (BAM) Berlin Germany

22. Cetin Haftaoglu

    Federal Institute For Materials Research and Testing

    Affiliation as printed

    Bundesanstalt für Materialforschung und ‐prüfung (BAM) Berlin Germany

23. Tarakeshwar Lakshmipathy

    Federal Institute For Materials Research and Testing

    Affiliation as printed

    Bundesanstalt für Materialforschung und ‐prüfung (BAM) Berlin Germany

24. Elena García Trelles

    Fraunhofer Institute for Mechanics of Materials

    Affiliation as printed

    Fraunhofer Institute for Mechanics of Materials (IWM) Freiburg Germany

25. Christoph Schweizer

    Fraunhofer Institute for Mechanics of Materials

    Affiliation as printed

    Fraunhofer Institute for Mechanics of Materials (IWM) Freiburg Germany

26. Reza Darvishi Kamachali

    Federal Institute For Materials Research and Testing · University of Münster

    Affiliation as printed

    Bundesanstalt für Materialforschung und ‐prüfung (BAM) Berlin Germany

    Institute of Materials Physics University of Münster Münster Germany

27. Lukas Koschmieder Aachen Access e.V Aachen Germany

    Access

    Affiliation as printed

    Access e.V. Aachen Germany

28. Janin Eiken Aachen Access e.V Aachen Germany

    Access

    Affiliation as printed

    Access e.V. Aachen Germany

29. Markus Apel Aachen Access e.V Aachen Germany

    Access

    Affiliation as printed

    Access e.V. Aachen Germany

30. Sung-Min Wi

    University of Stuttgart

    Affiliation as printed

    Material Testing Institute University of Stuttgart Stuttgart Germany

31. Jiangdong Zhao

    University of Stuttgart

    Affiliation as printed

    Material Testing Institute University of Stuttgart Stuttgart Germany

32. Andreas Fezer

    University of Stuttgart

    Affiliation as printed

    Material Testing Institute University of Stuttgart Stuttgart Germany

33. Patrick Schneider

    Siemens (Germany)

    Affiliation as printed

    Siemens AG München Germany

34. Eldor Urinov
    Affiliation as printed

    Aalen University of Applied Sciences Aalen Germany

35. Veit Königer
    Affiliation as printed

    Aalen University of Applied Sciences Aalen Germany

36. Volker Knoblauch
    Affiliation as printed

    Aalen University of Applied Sciences Aalen Germany

37. Janik Harter

    Offenburg University of Applied Sciences

    Affiliation as printed

    Institute for Digital Engineering and Production (IDEeP) Offenburg University of Applied Sciences Offenburg Germany

38. Thomas Seifert

    Offenburg University of Applied Sciences

    Affiliation as printed

    Institute for Digital Engineering and Production (IDEeP) Offenburg University of Applied Sciences Offenburg Germany

39. Thitichai Janpheng

    Offenburg University of Applied Sciences

    Affiliation as printed

    Institute for Digital Engineering and Production (IDEeP) Offenburg University of Applied Sciences Offenburg Germany

40. Florian Fuchs

    Chemnitz University of Technology · Fraunhofer Institute for Electronic Nano Systems

    Affiliation as printed

    Center for Materials, Architectures and Integration of Nanomembranes (MAIN) Chemnitz University of Technology Chemnitz Germany

    Fraunhofer Institute for Electronic Nano Systems (ENAS) Chemnitz Germany

41. Fabian Teichert

    Chemnitz University of Technology · Fraunhofer Institute for Electronic Nano Systems

    Affiliation as printed

    Center for Materials, Architectures and Integration of Nanomembranes (MAIN) Chemnitz University of Technology Chemnitz Germany

    Fraunhofer Institute for Electronic Nano Systems (ENAS) Chemnitz Germany

42. Jörg Schuster

    Chemnitz University of Technology · Fraunhofer Institute for Electronic Nano Systems

    Affiliation as printed

    Center for Materials, Architectures and Integration of Nanomembranes (MAIN) Chemnitz University of Technology Chemnitz Germany

    Fraunhofer Institute for Electronic Nano Systems (ENAS) Chemnitz Germany

43. Anke Bardehle Aachen Institute for Plastics Processing (IKV)

    RWTH Aachen University

    Affiliation as printed

    Institute for Plastics Processing (IKV) RWTH Aachen University Aachen Germany

44. Andreas Limper Aachen Institute for Plastics Processing (IKV)

    RWTH Aachen University

    Affiliation as printed

    Institute for Plastics Processing (IKV) RWTH Aachen University Aachen Germany

45. Ulrich Giese

    German Institute of Rubber Technology

    Affiliation as printed

    DIK Deutsches Institut für Kautschuktechnologie e.V. Hannover Germany

46. Carlos Lucke

    German Institute of Rubber Technology

    Affiliation as printed

    DIK Deutsches Institut für Kautschuktechnologie e.V. Hannover Germany

47. Mario Beiner

    Fraunhofer Institute for Microstructure of Materials and Systems

    Affiliation as printed

    Fraunhofer Institute for Microstructure of Materials and Systems (IMWS) Halle Germany

48. Christoph Gögelein

    Zumtobel Group (Austria)

    Affiliation as printed

    ARLANXEO Deutschland GmbH Dormagen Germany

49. Lisa Leuchtenberger-Engel Aachen Institute for Plastics Processing (IKV)

    RWTH Aachen University

    Affiliation as printed

    Institute for Plastics Processing (IKV) RWTH Aachen University Aachen Germany

50. Christian Hopmann Aachen Institute for Plastics Processing (IKV)

    RWTH Aachen University

    Affiliation as printed

    Institute for Plastics Processing (IKV) RWTH Aachen University Aachen Germany

51. Felix Wentzien

    Leibniz University Hannover

    Affiliation as printed

    Institute of Transport and Automation Technology (ITA) Leibniz Universität Hannover Garbsen Germany

52. Heike Wittek

    German Institute of Rubber Technology

    Affiliation as printed

    DIK Deutsches Institut für Kautschuktechnologie e.V. Hannover Germany

53. Benjamin Klie

    German Institute of Rubber Technology

    Affiliation as printed

    DIK Deutsches Institut für Kautschuktechnologie e.V. Hannover Germany

54. Alexander Röhrs
    Affiliation as printed

    deepIng business solutions GmbH Hannover Germany

55. Ludger Overmeyer

    Leibniz University Hannover

    Affiliation as printed

    Institute of Transport and Automation Technology (ITA) Leibniz Universität Hannover Garbsen Germany

56. Achraf Atila

    Federal Institute For Materials Research and Testing

    Affiliation as printed

    Bundesanstalt für Materialforschung und ‐prüfung (BAM) Berlin Germany

57. Marcel Sadowski

    Schott (Germany)

    Affiliation as printed

    Computational Materials Engineering SCHOTT AG Mainz Germany

58. Leopold Talirz

    Schott (Germany)

    Affiliation as printed

    Computational Materials Engineering SCHOTT AG Mainz Germany

59. Jesper R. Pedersen

    Technical University of Denmark

    Affiliation as printed

    Department of Energy Conversion and Storage Technical University of Denmark Kgs. Lyngby Denmark

60. Peter Beck

    Technical University of Denmark

    Affiliation as printed

    Department of Energy Conversion and Storage Technical University of Denmark Kgs. Lyngby Denmark

61. Tejs Vegge

    Technical University of Denmark

    Affiliation as printed

    CAPeX Pioneer Center for Accelerating P2X Materials Discovery Kgs. Lyngby Denmark

    Department of Energy Conversion and Storage Technical University of Denmark Kgs. Lyngby Denmark

62. Ivano E. Castelli

    Technical University of Denmark

    Affiliation as printed

    Department of Energy Conversion and Storage Technical University of Denmark Kgs. Lyngby Denmark

63. Wolfgang Wenzel

    Karlsruhe Institute of Technology

    Affiliation as printed

    Karlsruhe Institute of Technology (KIT) Institute of Nanotechnology (INT) Eggenstein‐Leopoldshafen Germany

64. Tilmann Hickel corresponding

    Federal Institute For Materials Research and Testing

    Affiliation as printed

    Bundesanstalt für Materialforschung und ‐prüfung (BAM) Berlin Germany

65. Jörg Schaarschmidt corresponding

    Karlsruhe Institute of Technology

    Affiliation as printed

    Karlsruhe Institute of Technology (KIT) Institute of Nanotechnology (INT) Eggenstein‐Leopoldshafen Germany