Planning is a crucial element of both human intelligence and contemporary large language models (LLMs). In this paper, we initiate a theoretical investigation into the emergence of planning capabilities in Transformer-based LLMs via their next-word prediction mechanisms. We model planning as a network path-finding task, where the objective is to generate a valid path from a specified source node to a designated target node. Our mathematical characterization shows that Transformer architectures can execute path-finding by embedding the adjacency and reachability matrices within their weights. Furthermore, our theoretical analysis of gradient-based learning dynamics reveals that LLMs can learn both the adjacency and a limited form of the reachability matrices. These theoretical insights are then validated through experiments, which demonstrate that Transformer architectures indeed learn the adjacency and an incomplete reachability matrices, consistent with our theoretical predictions.

Transformers have achieved state-of-the-art performance in language modeling tasks. However, the reasons behind their tremendous success are still unclear. In this paper, towards a better understanding, we train a Transformer model on a simple next token prediction task, where sequences are generated as a first-order autoregressive process $s_{t+1} = W s_t$. We show how a trained Transformer predicts the next token by first learning $W$ in-context, then applying a prediction mapping. We call the resulting procedure in-context autoregressive learning. More precisely, focusing on commuting orthogonal matrices $W$, we first show that a trained one-layer linear Transformer implements one step of gradient descent for the minimization of an inner objective function, when considering augmented tokens. When the tokens are not augmented, we characterize the global minima of a one-layer diagonal linear multi-head Transformer. Importantly, we exhibit orthogonality between heads and show that positional encoding captures trigonometric relations in the data. On the experimental side, we consider the general case of non-commuting orthogonal matrices and generalize our theoretical findings.