Digitalizing Material Knowledge: A Practical Framework for Ontology-Driven Knowledge Graphs in Process Chains
Source abstract
Abstract
This paper proposes a robust methodology for integrating process-specific data and domain expert knowledge into linked knowledge graphs. These graphs utilize an ontology that provides a standardized vocabulary for material science and facilitates the creation of semantic models for various processes along the digital process chain. A generic template for structuring processes is proposed, simplifying subsequent data retrieval. The templates of specific processes are designed collaboratively by domain and ontology experts, aided by a proposed interview template that bridges the knowledge gap. Following the digitalization of material data through semantic modeling, machine-readable data with contextual metadata is stored in a graph database, which can be efficiently queried using the SPARQL language, enabling seamless integration into data pipelines. To demonstrate this approach, a knowledge graph is developed to represent the process chain of AlSi10Mg objects manufactured via permanent mold casting, capturing their complete history from the initial manufacturing step to final non-destructive testing and mechanical characterization. This methodology enhances data interoperability and accessibility while providing context-rich data for training AI models, potentially accelerating new knowledge discovery in material science.
Source: crossref · Quality: baseline
Research context
OpenAlex topics: Machine Learning in Materials Science · Semantic Web and Ontologies
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
Fraunhofer-Institut für Werkstoffmechanik IWM, Wöhlerstr. 11, 79108 Freiburg, Germany
Funding
Ministerium für Wirtschaft, Arbeit und Wohnungsbau Baden-Württemberg
References (69)
Show source-provided references
1. Callister, W., and Rethwisch, D. (2020). Materials Science and Engineering: An Introduction, Wiley.
2. The FAIR Guiding Principles for scientific data management and stewardship10.1038/sdata.2016.18 ↗
3. (2024, November 27). Web Standards. Available online: https://www.w3.org/standards/.
4. Rachapalli, J., Khadilkar, V., Kantarcioglu, M., and Thuraisingham, B. (2014, January 25–27). Towards fine grained RDF access control. Proceedings of the 19th ACM Symposium on Access Control Models and Technologies, London, ON, Canada.10.1145/2613087.2613092 ↗
5. OpenAI (2024, November 27). ChatGPT: Applications and Impacts. Available online: https://openai.com/research/chatgpt.
6. Murthy, R.N., Potu, S.T., Thomas, A., Mishra, L., Prange, N., and Durmaz, A.R. (2024). Ontology-conformal recognition of materials entities using language models. ChemRxiv.10.26434/chemrxiv-2024-6ggsq ↗
7. Unifying large language models and knowledge graphs: A roadmap10.1109/TKDE.2024.3352100 ↗
8. Data base for inorganic crystal structures10.1016/0010-4655(84)90109-7 ↗
9. Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD)10.1007/s11837-013-0755-4 ↗
10. Commentary: The Materials Project: A materials genome approach to accelerating materials innovation Commentary: The Materials Project: A materials genome10.1063/1.4812323 ↗
11. The Materials Data Facility: Data Services to Advance Materials Science Research10.1007/s11837-016-2001-3 ↗
12. NOMAD: The FAIR concept for big data-driven materials science
13. A perspective on digital knowledge representation in materials science and engineering10.1002/adem.202101176 ↗
14. Materials science with large-scale data and informatics: Unlocking new opportunities10.1557/mrs.2016.93 ↗
15. Tracking materials science data lineage to manage millions of materials experiments and analyses10.1038/s41524-019-0216-x ↗
16. Decker, S., Erdmann, M., Fensel, D., and Studer, R. (1999). Ontobroker: Ontology Based Access to Distributed and Semi-Structured Information, Springer US.10.1007/978-0-387-35561-0_20 ↗
17. Antoniou, G., and Harmelen, F.V. (2004). Web Ontology Language: OWL, Springer.10.1007/978-3-540-24750-0_4 ↗
18. Ariza-Colpas, P., Piñeres-Melo, M., Nieto-Bernal, W., and Morales-Ortega, R. (2019). WSIA: Web Ontological Search Engine Based on Smart Agents Applied to Scientific Articles. Advances in Swarm Intelligence: 10th International Conference, ICSI 2019, Chiang Mai, Thailand, 26–30 July 2019, Springer International Publishing.10.1007/978-3-030-26354-6_34 ↗
19. Smith, B., Almeida, M., Bona, J., Brochhausen, M., Ceusters, W., Courtot, M., Dipert, R., Goldfain, A., Grenon, P., and Hastings, J. (2024, December 05). Basic Formal Ontology 2.0: Specification and User’s Guide, Available online: https://raw.githubusercontent.com/BFO-ontology/BFO/master/docs/bfo2-reference/BFO2-Reference.pdf.
20. Horsch, M., Chiacchiera, S., Schembera, B., Seaton, M., and Todorov, I. (2021, January 11–15). Semantic interoperability Based on the European Materials and Modelling Ontology and its Ontological Paradigm: Mereosemiotics. Proceedings of the 14th WCCM-ECCOMAS Congress, Virtual.10.23967/wccm-eccomas.2020.297 ↗
21. (2024, October 02). PMD Core Ontology (PMDco) v2.0.8. Available online: https://github.com/materialdigital/core-ontology.
22. Hanke, T. (2023, June 15). MSEO Ontology. Available online: https://matportal.org/ontologies/MSEO.
23. Austin, T., Bullough, C., Gagliardi, D., Loveday, M., and Leal, D. (2010). A Guide to the Development and Use of Standard Compliant Data Format for Engineering Materials Test Data, European Committee for Standardisation (CEN-CENELEC).
24. (2024, October 07). Domain: Mechanical Testing.2024. Available online: https://github.com/emmo-repo/domain-mechanical-testing?tab=readme-ov-file.
25. Schilling, M. (2024, December 05). Towards Digitalization of Materials in PMD: An Application Ontology of the Tensile Test. Available online: https://opus4.kobv.de/opus4-bam/frontdoor/index/index/docId/53481l.
26. Towards a formal manufacturing reference ontology10.1080/00207543.2013.801570 ↗
27. Enriching the functionally graded materials (FGM) ontology for digital manufacturing
28. Norouzi, E., Waitelonis, J., and Sack, H. (2024). The landscape of ontologies in materials science and engineering: A survey and evaluation. arXiv.
29. Brandt, N., Garabedian, N.T., Schoof, E., Schreiber, P.J., Zschumme, P., Greiner, C., and Selzer, M. (2022). Managing FAIR tribological data using Kadi4Mat. Data, 7.10.3390/data7020015 ↗
30. Schweizer, C., Reichenbach, R., Butz, A., Lienhard, J., Herrmann, T., Preußner, J., Hartrott, P.v., Friedmann, V., Wessel, A., and Thomas, A. (2020). Abschlussbericht zu MaterialDigital.
31. (2024, December 05). Metal solutions EOS Aluminium AlSi10Mg Material Data Sheet. Available online: https://www.eos.info/de/var/assets/03_system-related-assets/material-related-contents/metal-materials-and-examples/metal-material-datasheet/aluminium/material_datasheet_eos_aluminium-alsi10mg_en_web.pdf.
32. (2024, December 05). Basic Formal Ontology (BFO) 2.0 OWL. Available online: https://raw.githubusercontent.com/BFO-ontology/BFO/master/releases/2.0/bfo.owl.
33. Schweizer, C., Reichenbach, R., Butz, A., Lienhard, J., Herrmann, T., Preußner, J., Hartrott, P.v., Friedmann, V., Wessel, A., and Thomas, A. (2024, December 09). MaterialDigital Dataset. Available online: https://fordatis.fraunhofer.de/handle/fordatis/323.
34. Schweizer, C., Reichenbach, R., Butz, A., Lienhard, J., Herrmann, T., Preußner, J., Hartrott, P.v., Friedmann, V., Wessel, A., and Thomas, A. (2024, December 09). BWMD Ontology. Available online: https://gitlab.cc-asp.fraunhofer.de/gf7_public/iwm-gdtool/-/blob/c08de6d4c7bdcdfc4cf0c29fa3d7a99302ce8a2b/BWMD_legacy/BWMD_Ontologie_2020-08-12.owl.
35. (2024, October 23). Information Artifact Ontology (IAO). Available online: https://github.com/information-artifact-ontology/IAO/.
36. Garcia Trelles, E., and Hartrott, P.v. (2024, December 09). DIGITAL-WORKFLOW-STEPS-USING-THE-GRAPH-DESIGNER-TOOL. Available online: https://gitlab.cc-asp.fraunhofer.de/gf7_public/iwm-gdtool/-/wikis/DIGITAL-WORKFLOW-STEPS-USING-THE-GRAPH-DESIGNER-TOOL.
37. Stanford Center for Biomedical Informatics Research (2024, December 05). Protégé. Available online: https://protege.stanford.edu/.
38. (2024, December 05). Inforapid KnowledgeBase Builder. Available online: https://www.inforapid.com/.
39. Ontotext (2024, December 05). GraphDB. Available online: https://graphdb.ontotext.com/documentation/10.2/.
40. Janka-Ramm, M., and Garcia Trelles, E. (2023, June 02). Interview Template for Domain Knowledge Extraction. Available online: https://gitlab.cc-asp.fraunhofer.de/gf7_public/iwm-gdtool/-/blob/5e9b251b8cc0e14a3048af7d8bf5da78b79c2ffc/BWMD_legacy/Interview_format_v3.xlsx.
41. Aryan, P.R., and SparqlGraphViz: Visualize SPARQL Query Results with Graphviz (2024, December 09). GitHub Repository. Available online: https://github.com/pebbie/sparqlgpviz.
42. Ontotext (2023, October 03). Reasoning. Available online: https://graphdb.ontotext.com/documentation/10.7/reasoning.html.
43. Pedregosa, F., Varoquaux, G., Gramfort, A., Michel, V., Thirion, B., Grisel, O., Blondel, M., Prettenhofer, P., Weiss, R., and Dubourg, V. (2024, December 09). Scikit-Learn: Machine Learning in Python. Available online: https://jmlr.org/papers/volume12/pedregosa11a/pedregosa11a.pdf.
44. Cheung, K., Drennan, J., and Hunter, J. (2008, January 26–28). Towards an Ontology for Data-driven Discovery of New Materials. Proceedings of the AAAI Spring Symposium: Semantic Scientific Knowledge Integration, Stanford, CA, USA.
45. Valledor, P., Berrueta, D., Rubiera, E., Diaz, D., and Polo, L. (2024, December 09). Ontology for the Steel Domain. Available online: https://ontorule-project.eu/resources/steel.owl.
46. Alam, M., Dittmann, F., Niebel, M., Lehmann, J., Dessı, D., Morgado, J.F., von Hartrott, P., Eberl, C., Gumbsch, P., and Sack, H. (2024, December 09). Towards digitizing physical entities in materials science. In FIZ Karlsruhe, White Paper; 2020. Available online: https://www.fiz-karlsruhe.de/sites/default/files/FIZ/Dokumente/Forschung/ISE/White-Paper/2020-Alam-Dessi-Sack-Towards-Digitizing-Physical-Entities-in-Materials-WhitePaper.pdf.
47. Schilling, M., Bayerlein, B., von Hartrott, P., Waitelonis, J., Birkholz, H., Portella, P.D., and Skrotzki, B. (2024). FAIR and Structured Data: A Domain Ontology Aligned with Standard-Compliant Tensile Testing. Adv. Eng. Mater., 2400138.10.1002/adem.202400138 ↗
48. Generating FAIR research data in experimental tribology10.1038/s41597-022-01429-9 ↗
49. Bayerlein, B. (2024, December 05). Towards Interoperability: Digital Representation of a Material Specific Characterization Method 2022. Available online: https://dgm.inventum.de/app/medialibrary/show/eventItem/d0ab5001-7aed-451a-a0aa-0e68e2f58630.
50. Ontopanel: A Tool for Domain Experts Facilitating Visual Ontology Development and Mapping for FAIR Data Sharing in Materials Testing10.1007/s40192-022-00279-y ↗
51. PMD Core Ontology: Achieving semantic interoperability in materials science10.1016/j.matdes.2023.112603 ↗
52. (2023). Information Technology—Metamodel Framework for Interoperability (MFI)—Part 10: Core Model and Basic Mapping. Technical Committee: ISO/IEC JTC 1/ISO/IEC JTC 1/SC 32 Data Management and Interchange (Standard No. ISO/IEC 19763-10:2023).
53. (2023, June 02). The BWMD Ontology. Available online: https://gitlab.cc-asp.fraunhofer.de/EMI_datamanagement/bwmd_ontology.
54. (2024, November 30). Materials Open Laboratory MatPortal. Available online: https://matportal.org/ontologies/BWMD-DOMAIN.
55. Huschka, M., Dlugosch, M., Friedmann, V., Trelles, E.G., Hoschke, K., Klotz, U., Patil, S., Preußner, J., Schweizer, C., and Tiberto, D. (2024, December 09). Mat-O-Lab/AluTrace-Data-and-Documentation: V1.0.3. Available online: https://zenodo.org/records/7990266.
56. (2024, December 09). Platform Material Digital. Available online: https://www.materialdigital.de/.
57. (2024, December 03). PROV-O: The PROV Ontology. Available online: https://www.w3.org/TR/prov-o/.
58. (2024, December 03). MatPortal: The Ontology Repository for Materials Science.2024. Available online: https://matportal.org/ontologies/PMDCO?p=summary.
59. (2024, December 03). The Common Core Ontologies (CCO). Available online: https://github.com/CommonCoreOntology/CommonCoreOntologies.
60. (2024, December 03). MatPortal: The Ontology Repository for Materials Science. Available online: https://matportal.org/ontologies/MSEO/?p=summary.
61. Fliegener, S., Rosenberger, J., Luke, M., Domínguez, J.M., Francisco Morgado, J., Kobialka, H.U., Kraft, T., and Tlatlik, J. (2024). Digital Methods for the Fatigue Assessment of Engineering Steels. Adv. Eng. Mater., 2400992.10.1002/adem.202400992 ↗
62. (2023, June 15). OpenRefine. Available online: https://openrefine.org/.
63. (2023, June 15). TARQL. Available online: https://tarql.github.io/.
64. (2023, June 15). IWM-GDTool. Available online: https://gitlab.cc-asp.fraunhofer.de/gf7_public/iwm-gdtool.
65. Bast, H., and Buchhold, B. (2017, January 6–10). Qlever: A query engine for efficient sparql+ text search. Proceedings of the 2017 ACM Conference on Information and Knowledge Management, Singapore.10.1145/3132847.3132921 ↗
66. DRGraph: An Efficient Graph Layout Algorithm for Large-scale Graphs by Dimensionality Reduction10.1109/TVCG.2020.3030447 ↗
67. The Linked Data Modeling Language (LinkML): A General-Purpose Data Modeling Framework Grounded in Machine-Readable Semantics
68. Huschka, M., Dlugosch, M., Friedmann, V., Trelles, E.G., Hoschke, K., Klotz, U.E., Patil, S., Preußner, J., Schweizer, C., and Tiberto, D. (2022, January 3). Position Paper The “AluTrace” Use Case: Harnessing Lightweight Design Potentials via the Materials Data Space®. Proceedings of the TRUSTS—Trusted Secure Data Sharing Space Workshop: Data Spaces & Semantic Interoperability, Vienna, Austria.
69. (2024, September 25). H2DIGITAL: Digitale Abbildung Einer Grünen Wasserstoffwirtschaft. Available online: https://www.iwm.fraunhofer.de/de/warum-fraunhofer-iwm/forschungsprojekte-des-fraunhofer-iwm/h2digital.html.