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Published February 5, 2023 | Version original version
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Epistemic metadata in molecular modelling: Second-stage case-study report (12 claims)

  • 1. Norges miljø- og biovitenskapelige universitet
  • 2. UK Research and Innovation
  • 3. Technische Universität Berlin
  • 4. Rheinland-Pfälzische Technische Universität Kaiserslautern-Landau
  • 5. Imperial College London
  • 6. Universität Stuttgart


This document reports on the outcomes from the second stage of our case study on epistemic metadata in molecular modelling. It builds on the outcomes from the first stage as summarized in the first-stage report, doi:10.5281/zenodo.7516532.

Metadata are data about data, and epistemic metadata are metadata that help establish the knowledge status of data. There are various kinds of epistemic metadata; here, we are most concerned with knowledge claims. Specifically, we considered six journal articles from 2020 within the domain of molecular modelling, describing and discussing two knowledge claims from each of the papers. The aim was to approach the subject from an angle as indicated by the following guiding questions:

  • What do the author(s) claim to know?
  • Why should we accept the result as knowledge? (epistemic grounding)
  • Is there any validation/verification being done in the paper itself?
  • To what extent do the author(s) claim that the result can be reproduced?


Silvia Chiacchiera, Martin Horsch, and Ilian Todorov acknowledge DOME 4.0 and OntoCommons, EC H2020 grant agreements no. 953163 and 958371. Simon Stephan and Jadran Vrabec acknowledge WindHPC, BMBF grant ID 16ME0613. Björn Schembera acknowledges MaRDI, DFG project no. 460135501.



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DOME 4.0 – Digital Open Marketplace Ecosystem 4.0 953163
European Commission
OntoCommons – Ontology-driven data documentation for Industry Commons 958371
European Commission