Multi-component Causal Tracing in Large Language Models

Large language models (LLMs) excel at multi-step reasoning but incur substantial inference cost. We introduce Causal Attribution Pruning (CAP), a training-free method that identifies critical attention heads by measuring their causal impact on reasoning tasks and uses these head-level scores to guide fine-grained weight pruning. For each attention head, CAP estimates the expected performance degradation when the head is masked during forward passes on a small calibration set of reasoning problems. These causal scores are then converted into weight-level importance values for the corresponding projection matrices. Unlike magnitude-only or activation-based criteria, CAP's interventional measurement directly captures each head's functional contribution, yielding relative accuracy gains of up to 61% over Wanda on ARC-Challenge at 20% sparsity. We evaluate CAP on GSM8K, StrategyQA, and ARC-Challenge using Llama-3-8B-Instruct and Mistral-7B-Instruct at 10%, 20%, and 50% sparsity. At moderate sparsity (10-20%), CAP improves over Wanda in most model-benchmark configurations. with especially large gains on ARC-Challenge for Llama-3. Our results suggest that attention-head-level causal attribution can better preserve reasoning performance on downstream benchmarks than correlational pruning criteria at equivalent sparsity, while remaining limited by coarse MLP attribution at 50% sparsity.

Causal discovery is a cornerstone of scientific reasoning, yet whether large language models can perform it reliably remains an open question. Recent benchmarks show that even fine-tuned models plateau on simple causal graphs and degrade as complexity grows, but why they fail has not been established. We prove the failure is fundamental: supervised fine-tuning, direct preference optimization, and in-context learning all produce predictors that cannot distinguish between causal graphs generating similar observational data, and any attempt to do so requires the model's internal representations to grow unboundedly, violating the very conditions under which these methods work. We formalize this as a kernel obstruction theorem, establishing that the limitation is intrinsic to the learning paradigm, \emph{not any particular model or dataset}. We propose Agentic Causal Bayesian Optimization (A-CBO), wherein a frozen language model serves as an interventional oracle answering targeted queries about intervention effects, while an external Bayesian loop concentrates beliefs over candidate graphs in logarithmically many rounds. Because the decision operates outside the space where the obstruction applies, A-CBO provably converges while the underlying model remains unchanged. On Corr2Cause, A-CBO matches fine-tuned baselines without any training. On Extended Corr2Cause, a new benchmark scaling to 24 variables with 18K test samples, A-CBO significantly outperforms both fine-tuning and preference optimization, with the advantage growing

Understanding the causal structure of a language model's thought process is a problem of significant importance for both transparency and safety. In this work, we take a local approach toward this goal by analyzing the causal relationships among individual components, termed units, of a given, specific chain-of-thought trace. We construct a structural causal model on these units and relate each unit to the log probability of generating (subsequent) output units. Our algorithm, termed AttriCoT, is a black-box method that performs attribution by estimating importance parameters in the structural causal model using $O(U)$ forward passes through the model, where $U$ is the number of units. Evaluation of perturbation curves across 5 datasets and 4 reasoning models shows that AttriCoT produces attributions that are more faithful to the model's behavior than alternative methods. The attribution results also reveal notable differences in thought structure between models and domains.