Unveiling the Statistical Foundations of Chain-of-Thought Prompting Methods

Chain-of-Thought (CoT) prompting and its variants have gained popularity as effective methods for solving multi-step reasoning problems using pretrained large language models (LLMs). In this work, we analyze CoT prompting from a statistical estimation perspective, providing a comprehensive characterization of its sample complexity. To this end, we introduce a multi-step latent variable model that encapsulates the reasoning process, where the latent variable encodes the task information. Under this framework, we demonstrate that when the pretraining dataset is sufficiently large, the estimator formed by CoT prompting is equivalent to a Bayesian estimator. This estimator effectively solves the multi-step reasoning problem by aggregating a posterior distribution inferred from the demonstration examples in the prompt. Moreover, we prove that the statistical error of the CoT estimator can be decomposed into two main components: (i) a prompting error, which arises from inferring the true task using CoT prompts, and (ii) the statistical error of the pretrained LLM. We establish that, under appropriate assumptions, the prompting error decays exponentially to zero as the number of demonstrations increases. Additionally, we explicitly characterize the approximation and generalization errors of the pretrained LLM. Notably, we construct a transformer model that approximates the target distribution of the multi-step reasoning problem with an error that decreases exponentially in the number of transformer blocks. Our analysis extends to other variants of CoT, including Self-Consistent CoT, Tree-of-Thought, and Selection-Inference, offering a broad perspective on the efficacy of these methods. We also provide numerical experiments to validate the theoretical findings.