Data Shifts Hurt CoT: A Theoretical Study (2506.10647v2)

Abstract: Chain of Thought (CoT) has been applied to various LLMs and proven to be effective in improving the quality of outputs. In recent studies, transformers are proven to have absolute upper bounds in terms of expressive power, and consequently, they cannot solve many computationally difficult problems. However, empowered by CoT, transformers are proven to be able to solve some difficult problems effectively, such as the $k$-parity problem. Nevertheless, those works rely on two imperative assumptions: (1) identical training and testing distribution, and (2) corruption-free training data with correct reasoning steps. However, in the real world, these assumptions do not always hold. Although the risks of data shifts have caught attention, our work is the first to rigorously study the exact harm caused by such shifts to the best of our knowledge. Focusing on the $k$-parity problem, in this work we investigate the joint impact of two types of data shifts: the distribution shifts and data poisoning, on the quality of trained models obtained by a well-established CoT decomposition. In addition to revealing a surprising phenomenon that CoT leads to worse performance on learning parity than directly generating the prediction, our technical results also give a rigorous and comprehensive explanation of the mechanistic reasons of such impact.