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Ontology-Driven Materials AI: A Conceptual Proposal for Making Materials Knowledge Machine-Actionable
The integration of artificial intelligence (AI) into materials science has accelerated the exploration of complex material behaviors and properties. Yet, the fragmented nature of materials knowledge often hinders seamless machine processing. This conceptual paper proposes a framework in which ontologies serve as dynamic intermediaries, facilitating the transformation of disparate material knowledge into forms that AI systems can actively engage with. By emphasizing interaction dynamics between ontological structures and AI processes, the framework highlights systems-level insights into how semantic representations enable adaptive knowledge flows, addressing epistemic challenges in data interoperability and contextual understanding. Drawing on recent literature, it synthesizes advancements in semantic web technologies and knowledge graphs, illustrating trade-offs in balancing formal rigor with computational flexibility. The proposal explores feedback structures that enable iterative refinement of knowledge representations, thereby fostering ethical considerations in AI-driven materials research. Through interpretive reasoning, it underscores how ontology-driven approaches can enhance the interpretability of AI outputs in materials contexts, such as property prediction and structure-property relationships. Ultimately, this framework envisions a more cohesive ecosystem in which materials knowledge becomes inherently machine-actionable, enabling integrative advancements without empirical validation. The discussion remains focused on conceptual steering logics, avoiding predictive assertions to maintain a purely theoretical lens.
Journal of Artificial Intelligence for Materials Science
Original Research | Open access | 18 July 2024 | Article: 61

The Problem of Competing Scientific Ontologies in Materials Knowledge Representation
Competing scientific ontologies represent a pervasive yet under-analyzed failure mode in artificial intelligence applications for materials science. Different classification systems for the same materials, structures, properties, and processes create fundamental incompatibilities that cause AI models to fail in ways that are difficult to diagnose through conventional performance metrics. This paper defines the ontology problem as the inherent challenge of representing material knowledge when multiple, partially incompatible ontologies coexist within the domain, each encoding distinct conceptual boundaries and relational assumptions. It articulates four primary types of ontological competition—category boundary differences, naming conflicts, relationship differences, and granularity differences—that arise repeatedly in materials informatics. These competitions trigger specific failure modes, including transfer failures, evaluation incompatibilities, data integration failures, and communication breakdowns between research communities. Detection relies on explicit ontology audits and cross-ontology testing, while mitigation centers on mapping strategies, ontology-agnostic representations, and community harmonization efforts. By framing ontology competition as a distinct failure mode, the analysis draws on existing literature to propose an ontology-aware framework that strengthens semantic interoperability and model robustness in materials AI. Ultimately, acknowledging and managing competing ontologies is essential for translating data-driven discoveries into reliable, reproducible knowledge.
Journal of Artificial Intelligence for Materials Science
Original Research | Open access | 18 January 2025 | Article: 135
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