Unveiling the Mechanisms of Explicit CoT Training: How CoT Enhances Reasoning Generalization (2502.04667v2)

Abstract: The integration of explicit Chain-of-Thought (CoT) reasoning into training LLMs has advanced their reasoning capabilities, yet the mechanisms by which CoT enhances generalization remain poorly understood. This work investigates (1) \textit{how} CoT training reshapes internal model representations and (2) \textit{why} it improves both in-distribution (ID) and out-of-distribution (OOD) reasoning generalization. Through controlled experiments and theoretical analysis, we derive the following key insights. \textbf{1)} Structural Advantage: CoT training internalizes reasoning into a two-stage generalizing circuit, where the number of stages corresponds to the explicit reasoning steps during training. Notably, CoT-trained models resolve intermediate results at shallower layers compared to non-CoT counterparts, freeing up deeper layers to specialize in subsequent reasoning steps. \textbf{2)} Theoretical Analysis: the information-theoretic generalization bounds via distributional divergence can be decomposed into ID and OOD components. While ID error diminishes with sufficient training regardless of CoT, OOD error critically depends on CoT: Non-CoT training fails to generalize to OOD samples due to unseen reasoning patterns, whereas CoT training achieves near-perfect OOD generalization by mastering subtasks and reasoning compositions during training. The identified mechanisms explain our experimental results: CoT training accelerates convergence and enhances generalization from ID to both ID and OOD scenarios while maintaining robust performance even with tolerable noise. These findings are further validated on complex real-world datasets. This paper offers valuable insights for designing CoT strategies to enhance LLM reasoning robustness.