This paper investigates the learning theory of Transformer networks for regression tasks on the compact Euclidean domain $[0,1]^d$ and $d$-dimensional compact Riemannian manifolds. We propose a novel constructive approximation framework for Transformers that builds local approximations of the target function and aggregates them into a global approximation via softmax partition of unity. This approach leverages the attention mechanism to achieve spatial localization through affine transformations of the input. The softmax activation plays a crucial role in aggregating local approximations to a global output. From an approximation perspective, we prove that a dense Transformer equipped with only two encoder blocks and standard single-hidden-layer point-wise feed-forward networks can achieve a uniform $\varepsilon$-approximation error for $α$-Hölder continuous functions with $α\in (0,1]$ using $\mathcal{O}(\varepsilon^{-d/α})$ total parameters. Building upon this approximation guarantee, we establish a near minimax-optimal generalization error bound of order $\mathcal{O}\big(n^{-\frac{2α}{2α+d}} \log n\big)$ for the empirical risk minimizer, where $n$ is the training data size. The Transformer architecture studied in this paper is dense, shallow and wide, and employs softmax activation and sinusoidal positional encodings, closely reflecting practical implementations.

Self-supervised training methods for transformers have demonstrated remarkable performance across various domains. Previous transformer-based models, such as masked autoencoders (MAE), typically utilize a single normalization layer for both the class token [CLS] and the tokens. We propose in this paper a new yet simple normalization method that separately normalizes embedding vectors respectively corresponding to normal tokens and the [CLS]token, in order to better capture their distinct characteristics and enhance downstream task performance. Our empirical study shows that the [CLS]embeddings learned with our separate normalization layer better encode the global contextual information and are distributed more uniformly in its anisotropic space. When the conventional normalization layer is replaced with a separate normalization layer, we observe an average 2.7% performance improvement in learning tasks from the image, natural language, and graph domains.

Vision Transformer has shown great visual representation power in substantial vision tasks such as recognition and detection, and thus been attracting fast-growing efforts on manually designing more effective architectures. In this paper, we propose to use neural architecture search to automate this process, by searching not only the architecture but also the search space. The central idea is to gradually evolve different search dimensions guided by their E-TError computed using a weight-sharing supernet. Moreover, we provide design guidelines of general vision transformers with extensive analysis according to the space searching process, which could promote the understanding of vision transformer. Remarkably, the searched models, named S3 (short for Searching the Search Space), from the searched space achieve superior performance to recently proposed models, such as Swin, DeiT and ViT, when evaluated on ImageNet. The effectiveness of S3 is also illustrated on object detection, semantic segmentation and visual question answering, demonstrating its generality to downstream vision and vision-language tasks. Code and models will be available at here.

The statistical essence of the Transformer architecture has long remained elusive: Is it a universal approximator, or a neural network version of known computational algorithms? Through rigorous algebraic proof, we show that the latter better describes Transformer's basic nature: Ordinary Least Squares (OLS) is a special case of the single-layer Linear Transformer. Using the spectral decomposition of the empirical covariance matrix, we construct a specific parameter setting where the attention mechanism's forward pass becomes mathematically equivalent to the OLS closed-form projection. This means attention can solve the problem in one forward pass, not by iterating. Building upon this prototypical case, we further uncover a decoupled slow and fast memory mechanism within Transformers. Finally, the evolution from our established linear prototype to standard Transformers is discussed. This progression facilitates the transition of the Hopfield energy function from linear to exponential memory capacity, thereby establishing a clear continuity between modern deep architectures and classical statistical inference.

The in-context learning (ICL) capability of pre-trained models based on the transformer architecture has received growing interest in recent years. While theoretical understanding has been obtained for ICL in reinforcement learning (RL), the previous results are largely confined to the single-agent setting. This work proposes to further explore the in-context learning capabilities of pre-trained transformer models in competitive multi-agent games, i.e., in-context game-playing (ICGP). Focusing on the classical two-player zero-sum games, theoretical guarantees are provided to demonstrate that pre-trained transformers can provably learn to approximate Nash equilibrium in an in-context manner for both decentralized and centralized learning settings. As a key part of the proof, constructional results are established to demonstrate that the transformer architecture is sufficiently rich to realize celebrated multi-agent game-playing algorithms, in particular, decentralized V-learning and centralized VI-ULCB.

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. When applying our methodology to the real-world planning benchmark Blocksworld, our observations remain consistent. Additionally, our analyses uncover a fundamental limitation of current Transformer architectures in path-finding: these architectures cannot identify reachability relationships through transitivity, which leads to failures in generating paths when concatenation is required. These findings provide new insights into how the internal mechanisms of autoregressive learning facilitate intelligent planning and deepen our understanding of how future LLMs might achieve more advanced and general planning-and-reasoning capabilities across diverse applications.

We present a novel bi-directional Transformer architecture (BiXT) which scales linearly with input size in terms of computational cost and memory consumption, but does not suffer the drop in performance or limitation to only one input modality seen with other efficient Transformer-based approaches. BiXT is inspired by the Perceiver architectures but replaces iterative attention with an efficient bi-directional cross-attention module in which input tokens and latent variables attend to each other simultaneously, leveraging a naturally emerging attention-symmetry between the two. This approach unlocks a key bottleneck experienced by Perceiver-like architectures and enables the processing and interpretation of both semantics ('what') and location ('where') to develop alongside each other over multiple layers -- allowing its direct application to dense and instance-based tasks alike. By combining efficiency with the generality and performance of a full Transformer architecture, BiXT can process longer sequences like point clouds, text or images at higher feature resolutions and achieves competitive performance across a range of tasks like point cloud part segmentation, semantic image segmentation, image classification, hierarchical sequence modeling and document retrieval. Our experiments demonstrate that BiXT models outperform larger competitors by leveraging longer sequences more efficiently on vision tasks like classification and segmentation, and perform on par with full Transformer variants on sequence modeling and document retrieval -- but require 28\% fewer FLOPs and are up to $8.4\times$ faster.

Transformers owe much of their empirical success in natural language processing to the self-attention blocks. Recent perspectives interpret attention blocks as interacting particle systems, whose mean-field limits correspond to gradient flows of interaction energy functionals on probability density spaces equipped with Wasserstein-$2$-type metrics. We extend this viewpoint by introducing accelerated attention blocks derived from inertial Nesterov-type dynamics on density spaces. In our proposed architecture, tokens carry both spatial (feature) and velocity variables. The time discretization and the approximation of accelerated density dynamics yield Hamiltonian momentum attention blocks, which constitute the proposed accelerated attention architectures. In particular, for linear self-attention, we show that the attention blocks approximate a Stein variational gradient flow, using a bilinear kernel, of a potential energy. In this setting, we prove that elliptically contoured probability distributions are preserved by the accelerated attention blocks. We present implementable particle-based algorithms and demonstrate that the proposed accelerated attention blocks converge faster than the classical attention blocks while preserving the number of oracle calls.