Mechanistic Data Attribution: Tracing the Training Origins of Interpretable LLM Units

arXiv:2601.21996v2 Announce Type: replace Abstract: While Mechanistic Interpretability has identified interpretable circuits in LLMs, their causal origins in training data remain elusive. We introduce Mechanistic Data Attribution (MDA), a scalable framework that employs Influence Functions to trace interpretable units back to specific training samples. Through extensive experiments on the Pythia family, we causally validate that targeted intervention--removing or augmenting a small fraction of high-influence samples--significantly modulates the emergence of interpretable heads, whereas random interventions show no effect. Our analysis reveals that repetitive structural data (e.g., LaTeX, XML) acts as a mechanistic catalyst. Furthermore, we observe that interventions targeting induction head formation induce a concurrent change in the model's in-context learning (ICL) capability. This provides direct causal evidence for the long-standing hypothesis regarding the functional link between induction heads and ICL. Finally, we propose a mechanistic data augmentation pipeline that consistently accelerates circuit convergence across model scales, providing a principled methodology for steering the developmental trajectories of LLMs.