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Material Spaces Are Not Euclidean: A Conceptual Critique of Distance Metrics in Materials
The conceptualization of material spaces within materials science has traditionally relied on Euclidean distance metrics, yet this approach overlooks the inherent complexities of material properties and structures. This manuscript explores the interpretive dimensions of non-Euclidean geometries in representing material relationships, emphasizing how manifold learning and Riemannian frameworks reveal intricate interaction dynamics among atomic configurations and physical attributes. By synthesizing recent literature on geometric neural operators and hyperbolic embeddings, the analysis underscores the trade-offs between simplified Euclidean assumptions and the richer, curvature-aware interpretations that align with multiscale material behaviors. Conceptual interpretations highlight how distance metrics influence systems-level insights in materials informatics, where flat spaces fail to capture hierarchical or topological nuances. The proposed framework integrates these elements through a steering logic that navigates the epistemic challenges of metric selection, fostering a deeper understanding of material continuity and discontinuity without empirical assertions. Ethical reasoning is woven into considerations of the implications for knowledge representation in computational materials discovery. This critique advocates an integrative view that enhances conceptual coherence in the field by bridging abstract geometric principles with material phenomenology.
Journal of Artificial Intelligence for Materials Science
Original Research | Open access | 18 January 2022 | Article: 5

Material Spaces Are Not Euclidean: A Computational Critique of Distance Metrics in Data-Driven Materials Discovery
In the rapidly evolving field of computational materials engineering, data-driven approaches have transformed the discovery and design of novel materials by leveraging machine learning and high-throughput computations to navigate vast chemical spaces. Traditional methodologies often rely on Euclidean distance metrics to quantify similarities between materials in latent representations, facilitating tasks such as property prediction, inverse design, and autonomous experimentation. However, this assumption overlooks the inherent non-linearities and topological complexities of material spaces, where properties like electronic bandgaps, mechanical strengths, and thermodynamic stabilities emerge from intricate atomic interactions that do not conform to flat geometries. This conceptual gap leads to inefficiencies in representation learning, biased uncertainty quantification, and suboptimal steering in discovery pipelines. Here, we introduce a novel interpretive framework that critiques Euclidean metrics through a manifold-based lens, emphasizing geodesic distances and curvature-aware embeddings to better capture the epistemic structure of materials data. By integrating insights from graph neural networks, multimodal datasets, and closed-loop systems, this framework reveals computational trade-offs in data infrastructures and enhances the interpretability of AI-guided workflows. Implications extend to improved coupling of simulations and experiments, fostering more robust foundation models for materials science and accelerating innovation in energy, electronics, and structural applications without empirical validation.
Journal of Computational and Data-Driven Materials Engineering
Original Research | Open access | 18 March 2022 | Article: 80
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