Efficiently Approximating Attention Is Hard

We revisit the I/O complexity of attention in large language models. Given query-key-value matrices $Q,K,V\in\mathbb{R}^{n\times d}$, and a machine with fast memory size $M$, the goal is to compute the "attention matrix" $A=\text{softmax}(Q K ^{\top}/\sqrt{d}) V$ with the minimal number of data transfers between fast and slow memory. Existing methods in the literature, most notably FlashAttention and its variants, incur an I/O cost that depends quadratically on $n$, while a trivial lower bound only requires $Ω(nd)$ I/O's to read the inputs and write the output. In this work, we present a technique for computing attention where the I/O cost only depends almost-linearly on $n$ in most parameter regimes. This is achieved by developing I/O-efficient algorithms inspired by the recent approximate attention framework of Alman and Song. We also prove corresponding lower bounds in each parameter regime to show that our algorithms are indeed close to I/O-optimal.

Sparse attention mechanisms estimate attention over $n$ tokens using a small subset of keys. Many existing approaches use maximum inner product search (MIPS) to retrieve the heaviest keys, which motivates the following question: given black-box access to a MIPS oracle, how many keys must be retrieved to output an $\varepsilon$-accurate attention estimate? We answer this question by unifying prior approaches through the framework of priority sampling. With a single MIPS index, we show that $Θ(\sqrt{n}/\varepsilon)$ retrieved keys are both sufficient and necessary. With $Θ(\log n)$ indices, we give an algorithm that retrieves only $O(\log n+1/\varepsilon^2)$ keys and prove that this is near-optimal. More generally, we design algorithms that establish a smooth tradeoff between the number of MIPS indices and number of retrieved keys. We then show that if we allow augmentation of keys and queries, we can bypass the above lower bounds: there exists a simple priority-sampling estimator using a single MIPS index and $O(1/\varepsilon^2)$ retrieved keys. When integrated into LLM inference, our algorithms outperform top-$k$ and sampling approaches used in prior work and yield attention approximation that scales favorably to long contexts.

The attention mechanism is a cornerstone of modern transformer architectures. However, its expressive power comes at the cost of quadratic runtime and linear space usage. In particular, the classical transformer architecture explicitly stores all previously seen input elements (tokens) in order to generate the next one. The problem of implementing a transformer in limited space, known as KV cache compression, has received much interest over the past few years, spurring the development of powerful heuristics. Recent works of Haris et al, COLT'25 and Kochetkova et al, NeurIPS'25, formalized KV cache compression as the streaming attention approximation problem, providing both upper bounds (based on discrepancy theory) and information theoretic lower bounds. However, those papers left open a significant gap between the upper and lower bounds. For example, the space usage of their algorithms increases with the precision parameter, but the lower bound does not get stronger. In this work, we revisit the streaming attention approximation problem and provide nearly tight bounds on its space complexity. On the algorithmic side, we achieve the result through a surprisingly tight interplay between three distinct methods for kernel density estimation: discrepancy-based coreset constructions (e.g., Charikar-Kapralov-Waingarten'24), the polynomial method (e.g., Greengard-Rokhlin'87, Alman-Song'23), and space partitioning (e.g., Andoni-Laarhoven-Razenshteyn-Waingarten'17, Charikar-Kapralov-Nouri-Siminelakis'20). On the lower bound side, our main technical contribution is a new technique for using the INDEX problem with a large amount of side information that we hope will prove useful in other high dimensional geometric estimation problems.