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The Interpretability–Complexity Paradox in Deep Materials Networks
In the evolving landscape of computational and data-driven materials engineering, deep neural networks have emerged as powerful tools for accelerating materials discovery and design. These architectures leverage vast multimodal datasets, high-throughput computations, and representation learning to model complex structure-property relationships in materials systems. However, a fundamental tension arises: as network complexity increases to capture intricate physical phenomena, interpretability diminishes, hindering the extraction of scientific insights essential for advancing materials informatics. This interpretability-complexity paradox poses a significant barrier to integrating deep models into autonomous discovery pipelines, where uncertainty quantification and simulation-experiment coupling demand transparent decision-making. To address this gap, we introduce the Interpretive Complexity Equilibrium Framework (ICEFrame), a novel conceptual structure that conceptualizes the dynamic interplay between model depth, representational fidelity, and epistemic transparency in deep materials networks. ICEFrame delineates layered interactions across data ingestion, architectural scaling, and inference steering, incorporating feedback mechanisms to balance trade-offs without empirical validation. This framework offers interpretive lenses for navigating complexity in graph neural networks and foundation models for science, fostering more robust closed-loop experimentation and inverse design strategies. By reframing the paradox through systems-level insights, ICEFrame implications extend to enhancing discovery steering logics in materials AI, ultimately promoting sustainable innovation in computational materials ecosystems.
Journal of Computational and Data-Driven Materials Engineering
Original Research | Open access | 18 September 2023 | Article: 104
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