Byte-Pair Encoding (BPE) is a popular algorithm used for tokenizing data in NLP, despite being devised initially as a compression method. BPE appears to be a greedy algorithm at face value, but the underlying optimization problem that BPE seeks to solve has not yet been laid down.

We formalize BPE as a combinatorial optimization problem. Via submodular functions, we prove that the iterative greedy version is a $\frac{1}{σ(\boldsymbolμ^\star)}(1-e^{-{σ(\boldsymbolμ^\star)}})$-approximation of an optimal merge sequence, where ${σ(\boldsymbolμ^\star)}$ is the total backward curvature with respect to the optimal merge sequence $\boldsymbolμ^\star$.

Empirically the lower bound of the approximation is $\approx 0.37$. We provide a faster implementation of BPE which improves the runtime complexity from $\mathcal{O}\left(N M\right)$ to $\mathcal{O}\left(N \log M\right)$, where $N$ is the sequence length and $M$ is the merge count.

Finally, we optimize the brute-force algorithm for optimal BPE using memoization.