Graph neural networks are widely used tools for graph prediction tasks. Motivated by their empirical performance, prior works have developed generalization bounds for graph neural networks, which scale with graph structures in terms of the maximum degree. In this paper, we present generalization bounds that instead scale with the largest singular value of the graph neural network's feature diffusion matrix. These bounds are numerically much smaller than prior bounds for real-world graphs. We also construct a lower bound of the generalization gap that matches our upper bound asymptotically. To achieve these results, we analyze a unified model that includes prior works' settings (i.e., convolutional and message-passing networks) and new settings (i.e., graph isomorphism networks). Our key idea is to measure the stability of graph neural networks against noise perturbations using Hessians. Empirically, we find that Hessian-based measurements correlate with the observed generalization gaps of graph neural networks accurately. Optimizing noise stability properties for fine-tuning pretrained graph neural networks also improves test performance on several graph-level classification tasks.
Aalborg University（奥尔堡大学）；Laboratoire Signal et Automatique de Lille (CRIStAL)（里尔信号与自动化实验室（CRIStAL））
In this paper we derive a PAC-Bayesian-Like error bound for a class of stochastic dynamical systems with inputs, namely, for linear time-invariant stochastic state-space models (stochastic LTI systems for short). This class of systems is widely used in control engineering and econometrics, in particular, they represent a special case of recurrent neural networks. In this paper we 1) formalize the learning problem for stochastic LTI systems with inputs, 2) derive a PAC-Bayesian-Like error bound for such systems, 3) discuss various consequences of this error bound.
The University of Tokyo（东京大学）；RIKEN（日本理化学研究所）；Université Laval（拉瓦尔大学）；Inria（法国国家信息与自动化研究所）；University College London（伦敦大学学院）
Contrastive unsupervised representation learning (CURL) is the state-of-the-art technique to learn representations (as a set of features) from unlabelled data. While CURL has collected several empirical successes recently, theoretical understanding of its performance was still missing. In a recent work, Arora et al. (2019) provide the first generalisation bounds for CURL, relying on a Rademacher complexity. We extend their framework to the flexible PAC-Bayes setting, allowing us to deal with the non-iid setting. We present PAC-Bayesian generalisation bounds for CURL, which are then used to der…
University of Hawaii Manoa（夏威夷大学马诺阿分校）；Coveo Solutions Inc.（Coveo解决方案公司）
We present a proof of a combinatorial conjecture from the second author's Ph.D. thesis. The proof relies on binomial and multinomial sums identities. We also discuss the relevance of the conjecture in the context of PAC-Bayesian machine learning.
Aalborg University（奥尔堡大学）；Laboratoire Signal et Automatique de Lille (CRIStAL)（里尔信号与自动化实验室（CRIStAL））
In this paper we derive a PAC-Bayesian error bound for autonomous stochastic LTI state-space models. The motivation for deriving such error bounds is that they will allow deriving similar error bounds for more general dynamical systems, including recurrent neural networks. In turn, PACBayesian error bounds are known to be useful for analyzing machine learning algorithms and for deriving new ones.
The Bayesian posterior minimizes the "inferential risk" which itself bounds the "predictive risk". This bound is tight when the likelihood and prior are well-specified. However since misspecification induces a gap, the Bayesian posterior predictive distribution may have poor generalization performance. This work develops a multi-sample loss (PAC$^m$) which can close the gap by spanning a trade-off between the two risks. The loss is computationally favorable and offers PAC generalization guarantees. Empirical study demonstrates improvement to the predictive distribution.
The limit of infinite width allows for substantial simplifications in the analytical study of over-parameterised neural networks. With a suitable random initialisation, an extremely large network exhibits an approximately Gaussian behaviour. In the present work, we establish a similar result for a simple stochastic architecture whose parameters are random variables, holding both before and during training. The explicit evaluation of the output distribution allows for a PAC-Bayesian training procedure that directly optimises the generalisation bound. For a large but finite-width network, we sho…
Univ Lyon, UJM-Saint-Etienne, CNRS, Institut d Optique Graduate School, Laboratoire Hubert Curien UMR 5516（里昂大学，圣艾蒂安大学，法国国家科学研究中心，光学研究所研究生院，于贝尔·居里安实验室）；Université Laval（拉瓦尔大学）
In the PAC-Bayesian literature, the C-Bound refers to an insightful relation between the risk of a majority vote classifier (under the zero-one loss) and the first two moments of its margin (i.e., the expected margin and the voters' diversity). Until now, learning algorithms developed in this framework minimize the empirical version of the C-Bound, instead of explicit PAC-Bayesian generalization bounds. In this paper, by directly optimizing PAC-Bayesian guarantees on the C-Bound, we derive self-bounding majority vote learning algorithms. Moreover, our algorithms based on gradient descent are s…
University of Oxford（牛津大学）；University College London（伦敦大学学院）；Inria（法国国家信息与自动化研究所）
Despite its wide use and empirical successes, the theoretical understanding and study of the behaviour and performance of the variational autoencoder (VAE) have only emerged in the past few years. We contribute to this recent line of work by analysing the VAE's reconstruction ability for unseen test data, leveraging arguments from the PAC-Bayes theory. We provide generalisation bounds on the theoretical reconstruction error, and provide insights on the regularisation effect of VAE objectives. We illustrate our theoretical results with supporting experiments on classical benchmark datasets.
The R package BiDAG implements Markov chain Monte Carlo (MCMC) methods for structure learning and sampling of Bayesian networks. The package includes tools to search for a maximum a posteriori (MAP) graph and to sample graphs from the posterior distribution given the data. A new hybrid approach to structure learning enables inference in large graphs. In the first step, we define a reduced search space by means of the PC algorithm or based on prior knowledge. In the second step, an iterative order MCMC scheme proceeds to optimize within the restricted search space and estimate the MAP graph. Sa…
PAC-Bayesian Analysis of the Exploration-Exploitation Trade-off
Max Planck Institute for Intelligent Systems（马克斯·普朗克智能系统研究所）；Università degli Studi di Milano（米兰大学）；Université Laval（拉瓦尔大学）；University of Leoben（莱奥本大学）；University College London（伦敦大学学院）
Aalborg University（奥尔堡大学）；Laboratoire Signal et Automatique de Lille (CRIStAL)（里尔信号与自动化实验室（CRIStAL））
In this paper we derive a Probably Approxilmately Correct(PAC)-Bayesian error bound for linear time-invariant (LTI) stochastic dynamical systems with inputs. Such bounds are widespread in machine learning, and they are useful for characterizing the predictive power of models learned from finitely many data points. In particular, with the bound derived in this paper relates future average prediction errors with the prediction error generated by the model on the data used for learning. In turn, this allows us to provide finite-sample error bounds for a wide class of learning/system identificatio…
Improved PAC-Bayesian Bounds for Linear Regression
INRIA Lille Nord-Europe（法国国家信息与自动化研究所里尔-北欧分部）；Univ. Lille（里尔大学）；CNRS（法国国家科学研究中心）；Centrale Lille（里尔中央理工学院）；CRIStAL - Centre de Recherche en Informatique Signal et Automatique de Lille（里尔信息、信号与自动化研究中心）
A PAC-Bayesian Analysis of Graph Clustering and Pairwise Clustering
Max Planck Institute for Biological Cybernetics（马克斯·普朗克生物控制论研究所）
我们制定加权图聚类作为一个预测问题：给定一个子集的边缘权重，我们分析的能力图聚类预测剩余的边缘权重。该公式使实际和理论上的比较不同的方法图聚类，以及比较图聚类与其他可能的方式来建模的图。我们采用了PAC-Bayesian协聚类分析（Seldin and Tishby，2008; Seldin，2009）来推导图聚类的PAC-Bayesian泛化界。该界限表明，图聚类应该优化经验数据拟合和聚类在图节点上保留的互信息之间的权衡。从信息理论考虑导出的类似权衡已经显示在实践中产生最先进的结果（Slonim等人，2005年; Yom-Tov和Slonim，2009年）。本文通过提供更好的理论基础，提出形式化的推广保证，并提供更准确的方法来处理有限样本问题，从而支持了经验证据。我们推导出一个界最小化算法，并表明它在现实生活中的问题提供了很好的结果，所得出的PAC贝叶斯界是合理的紧。
Leibniz University Hannover（莱布尼茨汉诺威大学）；University of Freiburg（弗莱堡大学）；Bosch Center for Artificial Intelligence（博世人工智能中心）
Algorithm parameters, in particular hyperparameters of machine learning algorithms, can substantially impact their performance. To support users in determining well-performing hyperparameter configurations for their algorithms, datasets and applications at hand, SMAC3 offers a robust and flexible framework for Bayesian Optimization, which can improve performance within a few evaluations. It offers several facades and pre-sets for typical use cases, such as optimizing hyperparameters, solving low dimensional continuous (artificial) global optimization problems and configuring algorithms to perf…
Abstract We present PAC-Bayesian bounds for the generalisation error of the K-nearest-neighbour classifier (K-NN). This is achieved by casting the K-NN classifier into a kernel space framework in the limit of vanishing kernel bandwidth. We establish a relation between prior measures over the coefficients in the kernel expansion and the induced measure on the weight vectors in kernel space. Defining a sparse prior over the coefficients allows the application of a PAC-Bayesian folk theorem that leads to a generalisation bound that is a function of the number of redundant training examples: those…
A General Framework for the Practical Disintegration of PAC-Bayesian Bounds
Inria（法国国家信息与自动化研究所）；CNRS（法国国家科学研究中心）；Ecole Normale Supérieure（巴黎高等师范学院）；PSL Research University（巴黎文理研究大学）；Université Laval（拉瓦尔大学）；Université Jean Monnet Saint-Étienne（圣艾蒂安让·莫内大学）；Institut d Optique Graduate School（光学研究所研究生院）；Institut Universitaire de France（法兰西大学研究院）
We apply the PAC-Bayes theory to the setting of learning-to-optimize. To the best of our knowledge, we present the first framework to learn optimization algorithms with provable generalization guarantees (PAC-bounds) and explicit trade-off between a high probability of convergence and a high convergence speed. Even in the limit case, where convergence is guaranteed, our learned optimization algorithms provably outperform related algorithms based on a (deterministic) worst-case analysis. Our results rely on PAC-Bayes bounds for general, unbounded loss-functions based on exponential families. By…
The Australian National University（澳大利亚国立大学）；Data61；Inria（法国国家信息与自动化研究所）；University College London（伦敦大学学院）
Conditional Value at Risk (CVaR) is a family of "coherent risk measures" which generalize the traditional mathematical expectation. Widely used in mathematical finance, it is garnering increasing interest in machine learning, e.g., as an alternate approach to regularization, and as a means for ensuring fairness. This paper presents a generalization bound for learning algorithms that minimize the CVaR of the empirical loss. The bound is of PAC-Bayesian type and is guaranteed to be small when the empirical CVaR is small. We achieve this by reducing the problem of estimating CVaR to that of merel…
The lottery ticket hypothesis (LTH) has attracted attention because it can explain why over-parameterized models often show high generalization ability. It is known that when we use iterative magnitude pruning (IMP), which is an algorithm to find sparse networks with high generalization ability that can be trained from the initial weights independently, called winning tickets, the initial large learning rate does not work well in deep neural networks such as ResNet. However, since the initial large learning rate generally helps the optimizer to converge to flatter minima, we hypothesize that t…
Université Laval（拉瓦尔大学）；Laboratoire Hubert Curien UMR CNRS 5516（于贝尔·居里安实验室 CNRS UMR 5516）；Univ. Jean Monnet（让·莫内大学）；Aix-Marseille Univ.（艾克斯-马赛大学）；CNRS（法国国家科学研究中心）
The notion of flat minima has played a key role in the generalization studies of deep learning models. However, existing definitions of the flatness are known to be sensitive to the rescaling of parameters. The issue suggests that the previous definitions of the flatness might not be a good measure of generalization, because generalization is invariant to such rescalings. In this paper, from the PAC-Bayesian perspective, we scrutinize the discussion concerning the flat minima and introduce the notion of normalized flat minima, which is free from the known scale dependence issues. Additionally,…
The aghq package for implementing approximate Bayesian inference using adaptive quadrature is introduced. The method and software are described, and use of the package in making approximate Bayesian inferences in several challenging low- and high-dimensional models is illustrated. Examples include an infectious disease model; an astrostatistical model for estimating the mass of the Milky Way; two examples in non-Gaussian model-based geostatistics including one incorporating zero-inflation which is not easily fit using other methods; and a model for zero-inflated, overdispersed count data. The …
