Transformers Simulate MLE for Sequence Generation in Bayesian Networks

Transformers have achieved significant success in various fields, notably excelling in tasks involving sequential data like natural language processing. Despite these achievements, the theoretical understanding of transformers' capabilities remains limited. In this paper, we investigate the theoretical capabilities of transformers to autoregressively generate sequences in Bayesian networks based on in-context maximum likelihood estimation (MLE). Specifically, we consider a setting where a context is formed by a set of independent sequences generated according to a Bayesian network. We demonstrate that there exists a simple transformer model that can (i) estimate the conditional probabilities of the Bayesian network according to the context, and (ii) autoregressively generate a new sample according to the Bayesian network with estimated conditional probabilities. We further demonstrate in extensive experiments that such a transformer does not only exist in theory, but can also be effectively obtained through training. Our analysis highlights the potential of transformers to learn complex probabilistic models and contributes to a better understanding of large language models as a powerful class of sequence generators.

Learning Spectral Methods by Transformers

Transformers demonstrate significant advantages as the building block of modern LLMs. In this work, we study the capacities of Transformers in performing unsupervised learning. We show that multi-layered Transformers, given a sufficiently large set of pre-training instances, are able to learn the algorithms themselves and perform statistical estimation tasks given new instances. This learning paradigm is distinct from the in-context learning setup and is similar to the learning procedure of human brains where skills are learned through past experience. Theoretically, we prove that pre-trained Transformers can learn the spectral methods and use the classification of bi-class Gaussian mixture model as an example. Our proof is constructive using algorithmic design techniques. Our results are built upon the similarities of multi-layered Transformer architecture with the iterative recovery algorithms used in practice. Empirically, we verify the strong capacity of the multi-layered (pre-trained) Transformer on unsupervised learning through the lens of both the PCA and the Clustering tasks performed on the synthetic and real-world datasets.

Towards Simple and Provable Parameter-Free Adaptive Gradient Methods

Optimization algorithms such as AdaGrad and Adam have significantly advanced the training of deep models by dynamically adjusting the learning rate during the optimization process. However, adhoc tuning of learning rates poses a challenge, leading to inefficiencies in practice. To address this issue, recent research has focused on developing "learning-rate-free" or "parameter-free" algorithms that operate effectively without the need for learning rate tuning. Despite these efforts, existing parameter-free variants of AdaGrad and Adam tend to be overly complex and/or lack formal convergence guarantees. In this paper, we present AdaGrad++ and Adam++, novel and simple parameter-free variants of AdaGrad and Adam with convergence guarantees. We prove that AdaGrad++ achieves comparable convergence rates to AdaGrad in convex optimization without predefined learning rate assumptions. Similarly, Adam++ matches the convergence rate of Adam without relying on any conditions on the learning rates. Experimental results across various deep learning tasks validate the competitive performance of AdaGrad++ and Adam++.

On the Feature Learning in Diffusion Models

The predominant success of diffusion models in generative modeling has spurred significant interest in understanding their theoretical foundations. In this work, we propose a feature learning framework aimed at analyzing and comparing the training dynamics of diffusion models with those of traditional classification models. Our theoretical analysis demonstrates that, under identical settings, diffusion models, due to the denoising objective, are encouraged to learn more balanced and comprehensive representations of the data. In contrast, neural networks with a similar architecture trained for classification tend to prioritize learning specific patterns in the data, often focusing on easy-to-learn components. To support these theoretical insights, we conduct several experiments on both synthetic and real-world datasets, which empirically validate our findings and highlight the distinct feature learning dynamics in diffusion models compared to classification.

One-Layer Transformer Provably Learns One-Nearest Neighbor In Context

Transformers have achieved great success in recent years. Interestingly, transformers have shown particularly strong in-context learning capability -- even without fine-tuning, they are still able to solve unseen tasks well purely based on task-specific prompts. In this paper, we study the capability of one-layer transformers in learning one of the most classical nonparametric estimators, the one-nearest neighbor prediction rule. Under a theoretical framework where the prompt contains a sequence of labeled training data and unlabeled test data, we show that, although the loss function is nonconvex when trained with gradient descent, a single softmax attention layer can successfully learn to behave like a one-nearest neighbor classifier. Our result gives a concrete example of how transformers can be trained to implement nonparametric machine learning algorithms, and sheds light on the role of softmax attention in transformer models.

On the Comparison between Multi-modal and Single-modal Contrastive Learning

Multi-modal contrastive learning with language supervision has presented a paradigm shift in modern machine learning. By pre-training on a web-scale dataset, multi-modal contrastive learning can learn high-quality representations that exhibit impressive robustness and transferability. Despite its empirical success, the theoretical understanding is still in its infancy, especially regarding its comparison with single-modal contrastive learning. In this work, we introduce a feature learning theory framework that provides a theoretical foundation for understanding the differences between multi-modal and single-modal contrastive learning. Based on a data generation model consisting of signal and noise, our analysis is performed on a ReLU network trained with the InfoMax objective function. Through a trajectory-based optimization analysis and generalization characterization on downstream tasks, we identify the critical factor, which is the signal-to-noise ratio (SNR), that impacts the generalizability in downstream tasks of both multi-modal and single-modal contrastive learning. Through the cooperation between the two modalities, multi-modal learning can achieve better feature learning, leading to improvements in performance in downstream tasks compared to single-modal learning. Our analysis provides a unified framework that can characterize the optimization and generalization of both single-modal and multi-modal contrastive learning. Empirical experiments on both synthetic and real-world datasets further consolidate our theoretical findings.

Global Convergence in Training Large-Scale Transformers

Despite the widespread success of Transformers across various domains, their optimization guarantees in large-scale model settings are not well-understood. This paper rigorously analyzes the convergence properties of gradient flow in training Transformers with weight decay regularization. First, we construct the mean-field limit of large-scale Transformers, showing that as the model width and depth go to infinity, gradient flow converges to the Wasserstein gradient flow, which is represented by a partial differential equation. Then, we demonstrate that the gradient flow reaches a global minimum consistent with the PDE solution when the weight decay regularization parameter is sufficiently small. Our analysis is based on a series of novel mean-field techniques that adapt to Transformers. Compared with existing tools for deep networks (Lu et al., 2020) that demand homogeneity and global Lipschitz smoothness, we utilize a refined analysis assuming only $\textit{partial homogeneity}$ and $\textit{local Lipschitz smoothness}$. These new techniques may be of independent interest.

Initialization Matters: On the Benign Overfitting of Two-Layer ReLU CNN with Fully Trainable Layers

Benign overfitting refers to how over-parameterized neural networks can fit training data perfectly and generalize well to unseen data. While this has been widely investigated theoretically, existing works are limited to two-layer networks with fixed output layers, where only the hidden weights are trained. We extend the analysis to two-layer ReLU convolutional neural networks (CNNs) with fully trainable layers, which is closer to the practice. Our results show that the initialization scaling of the output layer is crucial to the training dynamics: large scales make the model training behave similarly to that with the fixed output, the hidden layer grows rapidly while the output layer remains largely unchanged; in contrast, small scales result in more complex layer interactions, the hidden layer initially grows to a specific ratio relative to the output layer, after which both layers jointly grow and maintain that ratio throughout training. Furthermore, in both settings, we provide nearly matching upper and lower bounds on the test errors, identifying the sharp conditions on the initialization scaling and signal-to-noise ratio (SNR) in which the benign overfitting can be achieved or not. Numerical experiments back up the theoretical results.

Understanding the Benefits of SimCLR Pre-Training in Two-Layer Convolutional Neural Networks

SimCLR is one of the most popular contrastive learning methods for vision tasks. It pre-trains deep neural networks based on a large amount of unlabeled data by teaching the model to distinguish between positive and negative pairs of augmented images. It is believed that SimCLR can pre-train a deep neural network to learn efficient representations that can lead to a better performance of future supervised fine-tuning. Despite its effectiveness, our theoretical understanding of the underlying mechanisms of SimCLR is still limited. In this paper, we theoretically introduce a case study of the SimCLR method. Specifically, we consider training a two-layer convolutional neural network (CNN) to learn a toy image data model. We show that, under certain conditions on the number of labeled data, SimCLR pre-training combined with supervised fine-tuning achieves almost optimal test loss. Notably, the label complexity for SimCLR pre-training is far less demanding compared to direct training on supervised data. Our analysis sheds light on the benefits of SimCLR in learning with fewer labels.

Improving Fast Adversarial Training via Self-Knowledge Guidance

Adversarial training has achieved remarkable advancements in defending against adversarial attacks. Among them, fast adversarial training (FAT) is gaining attention for its ability to achieve competitive robustness with fewer computing resources. Existing FAT methods typically employ a uniform strategy that optimizes all training data equally without considering the influence of different examples, which leads to an imbalanced optimization. However, this imbalance remains unexplored in the field of FAT. In this paper, we conduct a comprehensive study of the imbalance issue in FAT and observe an obvious class disparity regarding their performances. This disparity could be embodied from a perspective of alignment between clean and robust accuracy. Based on the analysis, we mainly attribute the observed misalignment and disparity to the imbalanced optimization in FAT, which motivates us to optimize different training data adaptively to enhance robustness. Specifically, we take disparity and misalignment into consideration. First, we introduce self-knowledge guided regularization, which assigns differentiated regularization weights to each class based on its training state, alleviating class disparity. Additionally, we propose self-knowledge guided label relaxation, which adjusts label relaxation according to the training accuracy, alleviating the misalignment and improving robustness. By combining these methods, we formulate the Self-Knowledge Guided FAT (SKG-FAT), leveraging naturally generated knowledge during training to enhance the adversarial robustness without compromising training efficiency. Extensive experiments on four standard datasets demonstrate that the SKG-FAT improves the robustness and preserves competitive clean accuracy, outperforming the state-of-the-art methods.