Automatically Building and Updating a Knowledge Graph of MLIP Models

Abstract: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.

Artificial Intelligence (cs.AI)

arXiv:2610.09644 [cs.AI]

(or arXiv:2610.09644v1 [cs.AI] for this version)

https://doi.org/10.48550/arXiv.2610.09644 Focus to learn more arXiv-issued DOI via DataCite (pending registration)

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