Generalization Error of Graph Neural Networks in the Mean-field Regime

This work provides a theoretical framework for assessing the generalization error of graph classification tasks via graph neural networks in the over-parameterized regime, where the number of parameters surpasses the quantity of data points. We explore two widely utilized types of graph neural networks: graph convolutional neural networks and message passing graph neural networks. Prior to this study, existing bounds on the generalization error in the over-parametrized regime were uninformative, limiting our understanding of over-parameterized network performance. Our novel approach involves deriving upper bounds within the mean-field regime for evaluating the generalization error of these graph neural networks. We establish upper bounds with a convergence rate of $O(1/n)$, where $n$ is the number of graph samples. These upper bounds offer a theoretical assurance of the networks' performance on unseen data in the challenging over-parameterized regime and overall contribute to our understanding of their performance.

Mean-field Analysis of Generalization Errors

We propose a novel framework for exploring weak and $L_2$ generalization errors of algorithms through the lens of differential calculus on the space of probability measures. Specifically, we consider the KL-regularized empirical risk minimization problem and establish generic conditions under which the generalization error convergence rate, when training on a sample of size $n$, is $\mathcal{O}(1/n)$. In the context of supervised learning with a one-hidden layer neural network in the mean-field regime, these conditions are reflected in suitable integrability and regularity assumptions on the loss and activation functions.

On the Generalization Error of Meta Learning for the Gibbs Algorithm

We analyze the generalization ability of joint-training meta learning algorithms via the Gibbs algorithm. Our exact characterization of the expected meta generalization error for the meta Gibbs algorithm is based on symmetrized KL information, which measures the dependence between all meta-training datasets and the output parameters, including task-specific and meta parameters. Additionally, we derive an exact characterization of the meta generalization error for the super-task Gibbs algorithm, in terms of conditional symmetrized KL information within the super-sample and super-task framework introduced in Steinke and Zakynthinou (2020) and Hellstrom and Durisi (2022) respectively. Our results also enable us to provide novel distribution-free generalization error upper bounds for these Gibbs algorithms applicable to meta learning.

How Does Pseudo-Labeling Affect the Generalization Error of the Semi-Supervised Gibbs Algorithm?

This paper provides an exact characterization of the expected generalization error (gen-error) for semi-supervised learning (SSL) with pseudo-labeling via the Gibbs algorithm. This characterization is expressed in terms of the symmetrized KL information between the output hypothesis, the pseudo-labeled dataset, and the labeled dataset. It can be applied to obtain distribution-free upper and lower bounds on the gen-error. Our findings offer new insights that the generalization performance of SSL with pseudo-labeling is affected not only by the information between the output hypothesis and input training data but also by the information {\em shared} between the {\em labeled} and {\em pseudo-labeled} data samples. To deepen our understanding, we further explore two examples -- mean estimation and logistic regression. In particular, we analyze how the ratio of the number of unlabeled to labeled data $\lambda$ affects the gen-error under both scenarios. As $\lambda$ increases, the gen-error for mean estimation decreases and then saturates at a value larger than when all the samples are labeled, and the gap can be quantified {\em exactly} with our analysis, and is dependent on the \emph{cross-covariance} between the labeled and pseudo-labeled data sample. In logistic regression, the gen-error and the variance component of the excess risk also decrease as $\lambda$ increases.

Learning Algorithm Generalization Error Bounds via Auxiliary Distributions

Generalization error boundaries are essential for comprehending how well machine learning models work. In this work, we suggest a creative method, i.e., the Auxiliary Distribution Method, that derives new upper bounds on generalization errors that are appropriate for supervised learning scenarios. We show that our general upper bounds can be specialized under some conditions to new bounds involving the generalized $\alpha$-Jensen-Shannon, $\alpha$-R\'enyi ($0< \alpha < 1$) information between random variable modeling the set of training samples and another random variable modeling the set of hypotheses. Our upper bounds based on generalized $\alpha$-Jensen-Shannon information are also finite. Additionally, we demonstrate how our auxiliary distribution method can be used to derive the upper bounds on generalization error under the distribution mismatch scenario in supervised learning algorithms, where the distributional mismatch is modeled as $\alpha$-Jensen-Shannon or $\alpha$-R\'enyi ($0< \alpha < 1$) between the distribution of test and training data samples. We also outline the circumstances in which our proposed upper bounds might be tighter than other earlier upper bounds.

Semi-Counterfactual Risk Minimization Via Neural Networks

Counterfactual risk minimization is a framework for offline policy optimization with logged data which consists of context, action, propensity score, and reward for each sample point. In this work, we build on this framework and propose a learning method for settings where the rewards for some samples are not observed, and so the logged data consists of a subset of samples with unknown rewards and a subset of samples with known rewards. This setting arises in many application domains, including advertising and healthcare. While reward feedback is missing for some samples, it is possible to leverage the unknown-reward samples in order to minimize the risk, and we refer to this setting as semi-counterfactual risk minimization. To approach this kind of learning problem, we derive new upper bounds on the true risk under the inverse propensity score estimator. We then build upon these bounds to propose a regularized counterfactual risk minimization method, where the regularization term is based on the logged unknown-rewards dataset only; hence it is reward-independent. We also propose another algorithm based on generating pseudo-rewards for the logged unknown-rewards dataset. Experimental results with neural networks and benchmark datasets indicate that these algorithms can leverage the logged unknown-rewards dataset besides the logged known-reward dataset.

Tighter Expected Generalization Error Bounds via Convexity of Information Measures

Generalization error bounds are essential to understanding machine learning algorithms. This paper presents novel expected generalization error upper bounds based on the average joint distribution between the output hypothesis and each input training sample. Multiple generalization error upper bounds based on different information measures are provided, including Wasserstein distance, total variation distance, KL divergence, and Jensen-Shannon divergence. Due to the convexity of the information measures, the proposed bounds in terms of Wasserstein distance and total variation distance are shown to be tighter than their counterparts based on individual samples in the literature. An example is provided to demonstrate the tightness of the proposed generalization error bounds.

An Information-theoretical Approach to Semi-supervised Learning under Covariate-shift

A common assumption in semi-supervised learning is that the labeled, unlabeled, and test data are drawn from the same distribution. However, this assumption is not satisfied in many applications. In many scenarios, the data is collected sequentially (e.g., healthcare) and the distribution of the data may change over time often exhibiting so-called covariate shifts. In this paper, we propose an approach for semi-supervised learning algorithms that is capable of addressing this issue. Our framework also recovers some popular methods, including entropy minimization and pseudo-labeling. We provide new information-theoretical based generalization error upper bounds inspired by our novel framework. Our bounds are applicable to both general semi-supervised learning and the covariate-shift scenario. Finally, we show numerically that our method outperforms previous approaches proposed for semi-supervised learning under the covariate shift.

Characterizing and Understanding the Generalization Error of Transfer Learning with Gibbs Algorithm

We provide an information-theoretic analysis of the generalization ability of Gibbs-based transfer learning algorithms by focusing on two popular transfer learning approaches, $\alpha$-weighted-ERM and two-stage-ERM. Our key result is an exact characterization of the generalization behaviour using the conditional symmetrized KL information between the output hypothesis and the target training samples given the source samples. Our results can also be applied to provide novel distribution-free generalization error upper bounds on these two aforementioned Gibbs algorithms. Our approach is versatile, as it also characterizes the generalization errors and excess risks of these two Gibbs algorithms in the asymptotic regime, where they converge to the $\alpha$-weighted-ERM and two-stage-ERM, respectively. Based on our theoretical results, we show that the benefits of transfer learning can be viewed as a bias-variance trade-off, with the bias induced by the source distribution and the variance induced by the lack of target samples. We believe this viewpoint can guide the choice of transfer learning algorithms in practice.