Mechanics of Next Token Prediction with Self-Attention

Transformer-based language models are trained on large datasets to predict the next token given an input sequence. Despite this simple training objective, they have led to revolutionary advances in natural language processing. Underlying this success is the self-attention mechanism. In this work, we ask: $\textit{What}$ $\textit{does}$ $\textit{a}$ $\textit{single}$ $\textit{self-attention}$ $\textit{layer}$ $\textit{learn}$ $\textit{from}$ $\textit{next-token}$ $\textit{prediction?}$ We show that training self-attention with gradient descent learns an automaton which generates the next token in two distinct steps: $\textbf{(1)}$ $\textbf{Hard}$ $\textbf{retrieval:}$ Given input sequence, self-attention precisely selects the $\textit{high-priority}$ $\textit{input}$ $\textit{tokens}$ associated with the last input token. $\textbf{(2)}$ $\textbf{Soft}$ $\textbf{composition:}$ It then creates a convex combination of the high-priority tokens from which the next token can be sampled. Under suitable conditions, we rigorously characterize these mechanics through a directed graph over tokens extracted from the training data. We prove that gradient descent implicitly discovers the strongly-connected components (SCC) of this graph and self-attention learns to retrieve the tokens that belong to the highest-priority SCC available in the context window. Our theory relies on decomposing the model weights into a directional component and a finite component that correspond to hard retrieval and soft composition steps respectively. This also formalizes a related implicit bias formula conjectured in [Tarzanagh et al. 2023]. We hope that these findings shed light on how self-attention processes sequential data and pave the path toward demystifying more complex architectures.

From Self-Attention to Markov Models: Unveiling the Dynamics of Generative Transformers

Modern language models rely on the transformer architecture and attention mechanism to perform language understanding and text generation. In this work, we study learning a 1-layer self-attention model from a set of prompts and associated output data sampled from the model. We first establish a precise mapping between the self-attention mechanism and Markov models: Inputting a prompt to the model samples the output token according to a context-conditioned Markov chain (CCMC) which weights the transition matrix of a base Markov chain. Additionally, incorporating positional encoding results in position-dependent scaling of the transition probabilities. Building on this formalism, we develop identifiability/coverage conditions for the prompt distribution that guarantee consistent estimation and establish sample complexity guarantees under IID samples. Finally, we study the problem of learning from a single output trajectory generated from an initial prompt. We characterize an intriguing winner-takes-all phenomenon where the generative process implemented by self-attention collapses into sampling a limited subset of tokens due to its non-mixing nature. This provides a mathematical explanation to the tendency of modern LLMs to generate repetitive text. In summary, the equivalence to CCMC provides a simple but powerful framework to study self-attention and its properties.

FLASH: Federated Learning Across Simultaneous Heterogeneities

The key premise of federated learning (FL) is to train ML models across a diverse set of data-owners (clients), without exchanging local data. An overarching challenge to this date is client heterogeneity, which may arise not only from variations in data distribution, but also in data quality, as well as compute/communication latency. An integrated view of these diverse and concurrent sources of heterogeneity is critical; for instance, low-latency clients may have poor data quality, and vice versa. In this work, we propose FLASH(Federated Learning Across Simultaneous Heterogeneities), a lightweight and flexible client selection algorithm that outperforms state-of-the-art FL frameworks under extensive sources of heterogeneity, by trading-off the statistical information associated with the client's data quality, data distribution, and latency. FLASH is the first method, to our knowledge, for handling all these heterogeneities in a unified manner. To do so, FLASH models the learning dynamics through contextual multi-armed bandits (CMAB) and dynamically selects the most promising clients. Through extensive experiments, we demonstrate that FLASH achieves substantial and consistent improvements over state-of-the-art baselines -- as much as 10% in absolute accuracy -- thanks to its unified approach. Importantly, FLASH also outperforms federated aggregation methods that are designed to handle highly heterogeneous settings and even enjoys a performance boost when integrated with them.

Can Mamba Learn How to Learn? A Comparative Study on In-Context Learning Tasks

State-space models (SSMs), such as Mamba Gu & Dao (2034), have been proposed as alternatives to Transformer networks in language modeling, by incorporating gating, convolutions, and input-dependent token selection to mitigate the quadratic cost of multi-head attention. Although SSMs exhibit competitive performance, their in-context learning (ICL) capabilities, a remarkable emergent property of modern language models that enables task execution without parameter optimization, remain underexplored compared to Transformers. In this study, we evaluate the ICL performance of SSMs, focusing on Mamba, against Transformer models across various tasks. Our results show that SSMs perform comparably to Transformers in standard regression ICL tasks, while outperforming them in tasks like sparse parity learning. However, SSMs fall short in tasks involving non-standard retrieval functionality. To address these limitations, we introduce a hybrid model, \variant, that combines Mamba with attention blocks, surpassing individual models in tasks where they struggle independently. Our findings suggest that hybrid architectures offer promising avenues for enhancing ICL in language models.

Class-attribute Priors: Adapting Optimization to Heterogeneity and Fairness Objective

Modern classification problems exhibit heterogeneities across individual classes: Each class may have unique attributes, such as sample size, label quality, or predictability (easy vs difficult), and variable importance at test-time. Without care, these heterogeneities impede the learning process, most notably, when optimizing fairness objectives. Confirming this, under a gaussian mixture setting, we show that the optimal SVM classifier for balanced accuracy needs to be adaptive to the class attributes. This motivates us to propose CAP: An effective and general method that generates a class-specific learning strategy (e.g. hyperparameter) based on the attributes of that class. This way, optimization process better adapts to heterogeneities. CAP leads to substantial improvements over the naive approach of assigning separate hyperparameters to each class. We instantiate CAP for loss function design and post-hoc logit adjustment, with emphasis on label-imbalanced problems. We show that CAP is competitive with prior art and its flexibility unlocks clear benefits for fairness objectives beyond balanced accuracy. Finally, we evaluate CAP on problems with label noise as well as weighted test objectives to showcase how CAP can jointly adapt to different heterogeneities.

Plug-and-Play Transformer Modules for Test-Time Adaptation

Parameter-efficient tuning (PET) methods such as LoRA, Adapter, and Visual Prompt Tuning (VPT) have found success in enabling adaptation to new domains by tuning small modules within a transformer model. However, the number of domains encountered during test time can be very large, and the data is usually unlabeled. Thus, adaptation to new domains is challenging; it is also impractical to generate customized tuned modules for each such domain. Toward addressing these challenges, this work introduces PLUTO: a Plug-and-pLay modUlar Test-time domain adaptatiOn strategy. We pre-train a large set of modules, each specialized for different source domains, effectively creating a ``module store''. Given a target domain with few-shot unlabeled data, we introduce an unsupervised test-time adaptation (TTA) method to (1) select a sparse subset of relevant modules from this store and (2) create a weighted combination of selected modules without tuning their weights. This plug-and-play nature enables us to harness multiple most-relevant source domains in a single inference call. Comprehensive evaluations demonstrate that PLUTO uniformly outperforms alternative TTA methods and that selecting $\leq$5 modules suffice to extract most of the benefit. At a high level, our method equips pre-trained transformers with the capability to dynamically adapt to new domains, motivating a new paradigm for efficient and scalable domain adaptation.

MeTA: Multi-source Test Time Adaptation

Test time adaptation is the process of adapting, in an unsupervised manner, a pre-trained source model to each incoming batch of the test data (i.e., without requiring a substantial portion of the test data to be available, as in traditional domain adaptation) and without access to the source data. Since it works with each batch of test data, it is well-suited for dynamic environments where decisions need to be made as the data is streaming in. Current test time adaptation methods are primarily focused on a single source model. We propose the first completely unsupervised Multi-source Test Time Adaptation (MeTA) framework that handles multiple source models and optimally combines them to adapt to the test data. MeTA has two distinguishing features. First, it efficiently obtains the optimal combination weights to combine the source models to adapt to the test data distribution. Second, it identifies which of the source model parameters to update so that only the model which is most correlated to the target data is adapted, leaving the less correlated ones untouched; this mitigates the issue of "forgetting" the source model parameters by focusing only on the source model that exhibits the strongest correlation with the test batch distribution. Experiments on diverse datasets demonstrate that the combination of multiple source models does at least as well as the best source (with hindsight knowledge), and performance does not degrade as the test data distribution changes over time (robust to forgetting).

Noise in the reverse process improves the approximation capabilities of diffusion models

In Score based Generative Modeling (SGMs), the state-of-the-art in generative modeling, stochastic reverse processes are known to perform better than their deterministic counterparts. This paper delves into the heart of this phenomenon, comparing neural ordinary differential equations (ODEs) and neural stochastic differential equations (SDEs) as reverse processes. We use a control theoretic perspective by posing the approximation of the reverse process as a trajectory tracking problem. We analyze the ability of neural SDEs to approximate trajectories of the Fokker-Planck equation, revealing the advantages of stochasticity. First, neural SDEs exhibit a powerful regularizing effect, enabling $L^2$ norm trajectory approximation surpassing the Wasserstein metric approximation achieved by neural ODEs under similar conditions, even when the reference vector field or score function is not Lipschitz. Applying this result, we establish the class of distributions that can be sampled using score matching in SGMs, relaxing the Lipschitz requirement on the gradient of the data distribution in existing literature. Second, we show that this approximation property is preserved when network width is limited to the input dimension of the network. In this limited width case, the weights act as control inputs, framing our analysis as a controllability problem for neural SDEs in probability density space. This sheds light on how noise helps to steer the system towards the desired solution and illuminates the empirical success of stochasticity in generative modeling.

Effective Restoration of Source Knowledge in Continual Test Time Adaptation

Traditional test-time adaptation (TTA) methods face significant challenges in adapting to dynamic environments characterized by continuously changing long-term target distributions. These challenges primarily stem from two factors: catastrophic forgetting of previously learned valuable source knowledge and gradual error accumulation caused by miscalibrated pseudo labels. To address these issues, this paper introduces an unsupervised domain change detection method that is capable of identifying domain shifts in dynamic environments and subsequently resets the model parameters to the original source pre-trained values. By restoring the knowledge from the source, it effectively corrects the negative consequences arising from the gradual deterioration of model parameters caused by ongoing shifts in the domain. Our method involves progressive estimation of global batch-norm statistics specific to each domain, while keeping track of changes in the statistics triggered by domain shifts. Importantly, our method is agnostic to the specific adaptation technique employed and thus, can be incorporated to existing TTA methods to enhance their performance in dynamic environments. We perform extensive experiments on benchmark datasets to demonstrate the superior performance of our method compared to state-of-the-art adaptation methods.

Transformers as Support Vector Machines

Since its inception in "Attention Is All You Need", transformer architecture has led to revolutionary advancements in NLP. The attention layer within the transformer admits a sequence of input tokens $X$ and makes them interact through pairwise similarities computed as softmax$(XQK^\top X^\top)$, where $(K,Q)$ are the trainable key-query parameters. In this work, we establish a formal equivalence between the optimization geometry of self-attention and a hard-margin SVM problem that separates optimal input tokens from non-optimal tokens using linear constraints on the outer-products of token pairs. This formalism allows us to characterize the implicit bias of 1-layer transformers optimized with gradient descent: (1) Optimizing the attention layer with vanishing regularization, parameterized by $(K,Q)$, converges in direction to an SVM solution minimizing the nuclear norm of the combined parameter $W=KQ^\top$. Instead, directly parameterizing by $W$ minimizes a Frobenius norm objective. We characterize this convergence, highlighting that it can occur toward locally-optimal directions rather than global ones. (2) Complementing this, we prove the local/global directional convergence of gradient descent under suitable geometric conditions. Importantly, we show that over-parameterization catalyzes global convergence by ensuring the feasibility of the SVM problem and by guaranteeing a benign optimization landscape devoid of stationary points. (3) While our theory applies primarily to linear prediction heads, we propose a more general SVM equivalence that predicts the implicit bias with nonlinear heads. Our findings are applicable to arbitrary datasets and their validity is verified via experiments. We also introduce several open problems and research directions. We believe these findings inspire the interpretation of transformers as a hierarchy of SVMs that separates and selects optimal tokens.