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Exploration without Explanation: A Conceptual Critique of Black-Box Materials Discovery
The integration of machine learning into materials discovery has accelerated exploratory processes, yet it often privileges predictive accuracy over interpretive clarity. This manuscript examines the conceptual tensions arising from black-box approaches in materials science, where algorithmic opacity obscures the underlying logics of material behaviors and interactions. By synthesizing recent literature on explainable artificial intelligence within computational materials contexts, the analysis highlights epistemic trade-offs between rapid exploration and the need for explanatory depth. Conceptual interpretations reveal how opaque models may reinforce feedback loops of uncertainty, limiting the integrative understanding of material systems. The framework interprets these dynamics through steering logics that balance algorithmic efficiency with interpretive accessibility, emphasizing ethical considerations in knowledge production. Systems-level insights underscore the interplay between data-driven discovery and human-centric reasoning, suggesting that unexamined opacity could constrain the broader interpretive landscape of materials innovation. This critique advocates for a reflective integration of explainability, not as a corrective add-on, but as an intrinsic dimension of exploratory practices. Ultimately, the discussion fosters a nuanced appreciation of how explanation shapes the conceptual boundaries of discovery, urging a reevaluation of priorities in computational materials paradigms.
Journal of Artificial Intelligence for Materials Science
Original Research | Open access | 18 January 2023 | Article: 23
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