Automatically Building and Updating a Knowledge Graph of MLIP Models

Alexis Beer, Liudmyla Klochko, Mathieu d'Aquin

Complementing the many efforts in providing semantic representations of concepts, notions, and entities in materials science, we report and illustrate a process by which we can automatically build a knowledge graph of the fast evolving field of machine learning applied to the prediction of material properties, focusing on MLIP (Machine Learning Interatomic Potential). This LLM-based process relies on multiple steps, from information extraction in documents and articles to a validation loop using SHACL constraints to detect and correct errors. It is carried out on a model-by-model basis, focusing on the consistency of representation, therefore enabling an iterative construction where the addition of new models is facilitated. We illustrate the process by showing a few interesting aspects that can be queried from a knowledge graph built from the models listed in the Matbench Discovery leaderboard.