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Graph Neural Networks for Predicting Defect Formation Energies in 2D Materials
Two-dimensional (2D) materials have attracted considerable attention for next-generation electronic, optoelectronic, and catalytic applications; however, their performance is strongly influenced by the presence and stability of atomic-scale defects. Defect formation energy plays an essential role in defect prevalence, lattice stability, and functional behavior. Still, its evaluation remains challenging due to the complexity of defect-induced structural perturbations and the limitations of equilibrium-first-principles approaches. This paper presents an entirely conceptual framework that reframes defect formation energy estimation as a graph-structured inference problem. Leveraging graph neural networks (GNNs), the proposed defect-aware graph neural architecture (DAGNA) represents pristine and defect-perturbed lattices as coupled relational graphs, enabling structured propagation of defect-induced information across spatial scales. Instead of proposing a predictive or validated model, the framework explains how hierarchical message passing, defect-aware embeddings, and physics-constrained aggregation can be organized to regulate information flow under defect perturbations in two-dimensional systems. By synthesizing advances in graph theory, the physics of defects, and materials-focused AI, this work provides an operational decision-making framework for reasoning about defect formation energy without relying on empirical datasets or simulations. This framework contributes to the theoretical foundations of applied artificial intelligence in materials science. It provides a clear, physically grounded architecture for future studies in defect-aware materials modeling and defect engineering.
Journal of Artificial Intelligence for Materials Science
Original Research | Open access | 18 July 2023 | Article: 35

Algorithmic Consensus vs Scientific Consensus in Materials Prediction
In the rapidly evolving field of computational and data-driven materials engineering, the interplay between algorithmic processes and established scientific paradigms shapes the reliability of predictive outcomes. Traditional scientific consensus emerges from iterative experimental validation, peer review, and cumulative evidence, fostering a shared understanding of material behaviors and properties. In contrast, algorithmic consensus arises from the aggregation of computational models, often leveraging machine learning architectures to distill patterns from vast datasets. This manuscript explores the tensions and synergies between these two forms of consensus in materials prediction, highlighting how data-driven approaches can either reinforce or challenge longstanding scientific interpretations. A conceptual gap persists in integrating these consensus mechanisms, where algorithmic outputs may diverge from empirical benchmarks due to representation biases or uncertainty propagation. To address this, we introduce the Consensus Integration Lattice (CIL), a novel framework that structures the alignment of algorithmic and scientific consensus through layered computational workflows, feedback mechanisms, and epistemic risk assessments. By conceptualizing discovery pipelines that couple high-throughput simulations with multimodal data integration, CIL facilitates more robust materials predictions. Implications extend to autonomous discovery systems, inverse design strategies, and uncertainty quantification, potentially enhancing the efficiency of materials informatics ecosystems. This work underscores the need for infrastructure-level analyses to bridge computational agility with scientific rigor, paving the way for hybrid paradigms in materials engineering.
Journal of Computational and Data-Driven Materials Engineering
Original Research | Open access | 18 March 2024 | Article: 108
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