Concept-Driven Interpretability in Graph Neural Networks: Applications in Neuroscientific Connectomics and Clinical Motor Analysis

Graph Neural Networks (GNNs) achieve state-of-the-art performance in modeling complex biological and behavioral systems, yet their "black-box" nature limits their utility for scientific discovery and clinical translation. Standard post-hoc explainability methods typically attribute importance to low-level features, such as individual nodes or edges, which often fail to map onto the high-level, domain-specific concepts utilized by experts. To address this gap, this thesis explores diverse methodological strategies for achieving Concept-Level Interpretability in GNNs, demonstrating how deep learning models can be structurally and analytically aligned with expert domain knowledge. This theme is explored through two distinct methodological paradigms applied to critical challenges in neuroscience and clinical psychology. First, we introduce an interpretable-by-design approach for modeling brain structure-function coupling. By employing an ensemble of GNNs conceptually biased via input graph filtering, the model enforces verifiably disentangled node embeddings. This allows for the quantitative testing of specific structural hypotheses, revealing that a minority of strong anatomical connections disproportionately drives functional connectivity predictions. Second, we present a post-hoc conceptual alignment paradigm for quantifying atypical motor signatures in Autism Spectrum Disorder (ASD). Utilizing a Spatio-Temporal Graph Autoencoder (STGCN-AE) trained on normative skeletal data, we establish an unsupervised anomaly detection system. To provide clinical interpretability, the model's reconstruction error is systematically aligned with a library of human-interpretable kinematic features, such as postural sway and limb jerk. Explanatory meta-modeling via XGBoost and SHAP analysis further translates this abstract loss into a multidimensional clinical signature. Together, these applications demonstrate that integrating concept-level interpretability through either architectural design or systematic post-hoc alignment enables GNNs to serve as robust tools for hypothesis testing and clinical assessment.