Multi-Headed Transformer Architectures as Time-dependent Wasserstein Gradient Flows

Transformer self-attention can be interpreted as a gradient flow on the unit sphere, in which tokens evolve under softmax interaction potentials and tend to form clusters. While prior work has established clustering behavior for single-head attention, the multi-head setting remains less understood due to geometric interference between heads, which invalidates standard monotonicity arguments. In this work, we develop a theoretical framework for multi-head self-attention dynamics and resolve several open questions. We show that, under suitable conditions on the score matrices, a natural multi-head energy functional is non-decreasing along both flat and spherical dynamics. We identify the key obstruction to per-head monotonicity as radial shadow terms, which are projections of each head's output onto token directions, persisting even under orthogonality assumptions. We introduce a sufficient condition ensuring monotonicity and establish robustness to approximate orthogonality. In a simplified scalar-head regime with equiangular token configurations, we derive a closed-form expression for the critical inverse temperature governing clustering behavior, and show that heterogeneous heads exhibit super-additive clustering rates. In this regime, we also prove a separation in clustering time between ReLU and softmax attention in the linearized dynamics. Finally, we establish an entropy production identity and show that attention entropy increases monotonically toward equilibrium as clustering progresses. Our results provide a unified perspective on the dynamics of multi-head attention and clarify the mechanisms underlying clustering and stability in transformer models.

Transformers have become the dominant architecture in modern machine learning, yet the theoretical understanding of their training dynamics remains limited. This paper develops a rigorous mathematical framework for analyzing gradient-based training of transformers in the mean-field regime, where both the depth (number of layers) and width (number of attention heads) tend to infinity. While ResNet training can be understood as controlling a neural ODE, transformer training corresponds to controlling a neural PDE, due to the coupling of multiple token distributions through the attention mechanism. Our mean-field model features two types of measure representations: token distributions evolving through layers and attention parameters at each layer. We establish well-posedness of the forward pass through infinitely deep transformers, characterizing token evolution via flow maps that satisfy ODEs in function spaces. Using adjoint sensitivity analysis, we derive an explicit formula for the conditional Wasserstein gradient of the training risk, involving adjoint variables governed by backward ODEs. We prove the existence and uniqueness of gradient flow curves in the conditional Wasserstein metric space, establishing a rigorous foundation for gradient-based transformer training. A key technical contribution is providing necessary and sufficient conditions for injectivity of the Neural Tangent Kernel (NTK) for attention mechanisms: we show that NTK injectivity is equivalent to linear independence of log-sum-exp functions modulo affine functions, a condition satisfied by diverse token distributions, including discrete distributions, uniform distributions, and Gaussian mixtures. Under this NTK injectivity assumption, we prove that gradient flow converges to global minima when the initial loss is sufficiently small, eliminating spurious local minima from the optimization landscape.

We study the large-depth limit of transformers trained with AdamW, by modelling the hidden-state dynamics as an interacting particle system (IPS) coupled through the attention mechanism. Under appropriate scaling of the attention heads, we prove that the joint dynamics of the hidden states and backpropagated variables converge in $L^2$, uniformly over the initial condition, to the solution of a forward--backward system of ODEs at rate $\mathcal O(L^{-1}+L^{-1/3}H^{-1/2})$. Here, $L$ and $H$ denote the depth and number of heads of the transformer, respectively. The limiting system of ODEs can be identified with a McKean--Vlasov ODE (MVODE) when the attention heads do not incorporate causal masking. By using the flow maps associated with this MVODE and applying concentration of measure techniques, we obtain bounds on the difference between the discrete and continuous models that are uniform over compact sets of initial conditions. As this is achieved without resorting to a covering argument, the constants in our bounds are independent of the number of tokens. Furthermore, under a suitable adaptation to AdamW, the bounds become independent of the token embedding dimension.