In recent years, models based on the Transformer architecture have seen widespread applications and have become one of the core tools in the field of deep learning. Numerous successful techniques, such as parameter-efficient fine-tuning and efficient scaling, have been proposed surrounding their applications to further enhance performance. However, the success of these strategies has always lacked the support of rigorous mathematical theory. To study the underlying mechanisms behind Transformers and related techniques, we first propose a Transformer learning framework motivated by distribution regression, with distributions being inputs, connect a two-stage sampling process with natural language processing, and present a mathematical formulation of the attention mechanism called attention operator. We demonstrate that by the attention operator, Transformers can compress distributions into function representations without loss of information. Moreover, with the advantages of our novel attention operator, Transformers exhibit a stronger capability to learn functionals with more complex structures than convolutional neural networks and fully connected networks. Finally, we obtain a generalization bound within the distribution regression framework. Through the aforementioned theoretical results, we further discuss some successful techniques emerging with large language models (LLMs), such as prompt tuning, parameter-efficient fine-tuning, and efficient scaling. We also provide theoretical insights behind these techniques within our novel analysis framework.
We derive finite-sample generalization bounds for Transformers trained with dynamic programming recursions. Building on the doubly lifted, measure-valued formulation of Transformer dynamics, we view data sets as probability laws on pairs of empirical input-output measures, allowing us to interpret the training problem as a finite-horizon Markovian control problem. We then analyze a quantized model, derived by quantizing the state, action, and measure-state spaces, and derive explicit finite-sample generalization bounds using concentration inequalities for empirical laws on finite metric spaces together with a Lipschitz stability estimate for the value function. These bounds are transferred to the base model at the cost of an explicit approximation error. Finally, we show that the same machinery yields a distributionally robust control formulation of the training problem, connecting Transformer generalization to Wasserstein distributionally robust optimization.
Prior-data fitted networks (PFNs) have recently emerged as a powerful approach for Bayesian prediction tasks, approximating the posterior predictive distribution (PPD) through in-context learning. Despite their strong empirical performance and ability to go beyond point predictions, theoretical understandings of the algorithmic capability of transformers to learn distributions in context are still lacking. Focusing on Gaussian process regression problems, we show by construction that transformers can implement a gradient descent algorithm targeting the posterior predictive mean and variance, followed by nonlinear mappings that yield binned probabilities of PPD. We study the error bounds of the approximated PPD in terms of attention depth and bin resolution. Based on these results, we further demonstrate the key role of normalization and the choice of attention depth in enabling the extrapolation abilities of transformers beyond the pretraining sample size range. We conduct simulations that corroborate our findings, providing insight into the expressivity of PFNs targeting PPDs and how architectural choices may influence generalization capabilities.
While empirical scaling laws for LLM reasoning are well-documented, the theoretical mechanisms governing out-of-distribution (OOD) generalization remain elusive. We formalize reasoning via optimal transport, projecting discrete trajectories into a continuous metric space to quantify domain shifts using the Wasserstein-1 distance. Invoking Kantorovich duality, we bound OOD generalization via architectural Lipschitz continuity and functional approximation limits. This exposes two primary constraints. First, position-dependent attention (e.g., Absolute Positional Encoding) fails to preserve shift invariance, yielding an Ω(1) Lipschitz constant and expected risk, whereas shift-invariant mechanisms (e.g., Rotary Embeddings) preserve equivariance and bound the error. Second, by mapping sequential backtracking to a Dyck-k language, we establish a strict circuit depth lower bound for TC0 Transformers. Scaling physical layer depth is necessary to avert representation collapse -- a constraint that scaling representation width cannot bypass due to irreducible approximation bounds in Barron spaces. Evaluations across 54 Transformer configurations on combinatorial search corroborate these bounds, demonstrating that generalization risk degrades monotonically with the Wasserstein domain shift.