The AnIML Ontology: Enabling Semantic Interoperability for Large-Scale Experimental Data in Interconnected Scientific Labs

Ontology matching (OM) enables semantic interoperability between different ontologies and resolves their conceptual heterogeneity by aligning related entities. OM systems currently have two prevailing design paradigms: conventional knowledge-based expert systems and newer machine learning-based predictive systems. While large language models (LLMs) and LLM agents have revolutionised data engineering and have been applied creatively in many domains, their potential for OM remains underexplored. This study introduces a novel agent-powered LLM-based design paradigm for OM systems. With consideration of several specific challenges in leveraging LLM agents for OM, we propose a generic framework, namely Agent-OM (Agent for Ontology Matching), consisting of two Siamese agents for retrieval and matching, with a set of OM tools. Our framework is implemented in a proof-of-concept system. Evaluations of three Ontology Alignment Evaluation Initiative (OAEI) tracks over state-of-the-art OM systems show that our system can achieve results very close to the long-standing best performance on simple OM tasks and can significantly improve the performance on complex and few-shot OM tasks.

Machine learning interatomic potentials (MLIPs) approximate quantum-mechanical energies and forces---conventionally computed by density functional theory (DFT) or wave-function methods---at a fraction of the cost. The field encompasses a growing ecosystem of algorithms, training datasets, hyperparameters, and target materials, yet the metadata needed to systematically compare, reproduce, and build upon MLIP studies remains scattered across papers, scripts, and ad-hoc file formats. We present the MLIPs ontology, an OWL 2 DL ontology that captures the concepts needed to describe MLIP methods, their hyperparameters, training datasets with DFT provenance, and published benchmarks. The ontology is organized into three modules---Method, Training Data, and Benchmark---and connects existing ontologies in materials science (MDO, CMSO/ASMO) and machine learning (ML-Schema), complementing dataset-side schemas such as Croissant. It declares 27 formal axioms enforcing data completeness and consistency, including property chains that link trained models to their methods and training data. We demonstrate the ontology through a running example based on Moment Tensor Potentials and evaluate it through competency-question execution on a 20-paper seeded knowledge graph, OWL reasoning, and comparison with existing ontologies.

We present Open Ontologies, an open-source ontology engineering system implemented in Rust that integrates LLM-driven construction with formal OWL reasoning and ontology alignment via the Model Context Protocol. Our primary finding is that stable 1-to-1 matching is the dominant factor in ontology alignment quality: on the OAEI Anatomy track, it achieves F1 = 0.832 (P = 0.963, R = 0.733), competitive with state-of-the-art systems and exceeding all in precision. Ablation across five weight configurations shows that signal weights are irrelevant when stable matching is applied (F1 varies by less than 0.004), while removing stable matching drops F1 to 0.728. On the Conference track, the same method achieves F1 = 0.438. On tool-augmented ontology interaction, we find a surprising result: an LLM reading a raw OWL file (F1 = 0.323) performs worse than the same LLM with no file at all (F1 = 0.431), while structured MCP tool access achieves F1 = 0.717. This demonstrates that tool structure provides a qualitatively different mode of access that the LLM cannot replicate by reading raw syntax. The system ships as a single binary under the MIT licence.