We present a unified framework for deriving PAC-Bayesian generalization bounds. Unlike most previous literature on this topic, our bounds are anytime-valid (i.e., time-uniform), meaning that they hold at all stopping times, not only for a fixed sample size. Our approach combines four tools in the following order: (a) nonnegative supermartingales or reverse submartingales, (b) the method of mixtures, (c) the Donsker-Varadhan formula (or other convex duality principles), and (d) Ville's inequality. Our main result is a PAC-Bayes theorem which holds for a wide class of discrete stochastic processes. We show how this result implies time-uniform versions of well-known classical PAC-Bayes bounds, such as those of Seeger, McAllester, Maurer, and Catoni, in addition to many recent bounds. We also present several novel bounds. Our framework also enables us to relax traditional assumptions; in particular, we consider nonstationary loss functions and non-i.i.d. data. In sum, we unify the derivation of past bounds and ease the search for future bounds: one may simply check if our supermartingale or submartingale conditions are met and, if so, be guaranteed a (time-uniform) PAC-Bayes bound.
The acquisition function, a critical component in Bayesian optimization (BO), can often be written as the expectation of a utility function under a surrogate model. However, to ensure that acquisition functions are tractable to optimize, restrictions must be placed on the surrogate model and utility function. To extend BO to a broader class of models and utilities, we propose likelihood-free BO (LFBO), an approach based on likelihood-free inference. LFBO directly models the acquisition function without having to separately perform inference with a probabilistic surrogate model. We show that co…
University of Toronto（多伦多大学）；Vector Institute（向量研究所）
The developments of Rademacher complexity and PAC-Bayesian theory have been largely independent. One exception is the PAC-Bayes theorem of Kakade, Sridharan, and Tewari (2008), which is established via Rademacher complexity theory by viewing Gibbs classifiers as linear operators. The goal of this paper is to extend this bridge between Rademacher complexity and state-of-the-art PAC-Bayesian theory. We first demonstrate that one can match the fast rate of Catoni's PAC-Bayes bounds (Catoni, 2007) using shifted Rademacher processes (Wegkamp, 2003; Lecué and Mitchell, 2012; Zhivotovskiy and Hanneke…
CWI Amsterdam（阿姆斯特丹数学与计算机科学国家研究所）；Leiden University（莱顿大学）；Google Research（谷歌研究院）；Khoury College of Computer Sciences, Northeastern University（东北大学库里计算机科学学院）
We give a novel, unified derivation of conditional PAC-Bayesian and mutual information (MI) generalization bounds. We derive conditional MI bounds as an instance, with special choice of prior, of conditional MAC-Bayesian (Mean Approximately Correct) bounds, itself derived from conditional PAC-Bayesian bounds, where `conditional' means that one can use priors conditioned on a joint training and ghost sample. This allows us to get nontrivial PAC-Bayes and MI-style bounds for general VC classes, something recently shown to be impossible with standard PAC-Bayesian/MI bounds. Second, it allows us t…
Inria（法国国家信息与自动化研究所）；University College London（伦敦大学学院）
Most PAC-Bayesian bounds hold in the batch learning setting where data is collected at once, prior to inference or prediction. This somewhat departs from many contemporary learning problems where data streams are collected and the algorithms must dynamically adjust. We prove new PAC-Bayesian bounds in this online learning framework, leveraging an updated definition of regret, and we revisit classical PAC-Bayesian results with a batch-to-online conversion, extending their remit to the case of dependent data. Our results hold for bounded losses, potentially \emph{non-convex}, paving the way to p…
Heidelberg University（海德堡大学）；Bosch Center for Artificial Intelligence（博世人工智能中心）
Neural Stochastic Differential Equations model a dynamical environment with neural nets assigned to their drift and diffusion terms. The high expressive power of their nonlinearity comes at the expense of instability in the identification of the large set of free parameters. This paper presents a recipe to improve the prediction accuracy of such models in three steps: i) accounting for epistemic uncertainty by assuming probabilistic weights, ii) incorporation of partial knowledge on the state dynamics, and iii) training the resultant hybrid model by an objective derived from a PAC-Bayesian gen…
Mines ParisTech – PSL（巴黎高等矿业学院——巴黎文理研究大学）；Inria（法国国家信息与自动化研究所）；Sorbonne Université（索邦大学）；University College London（伦敦大学学院）
Many practical machine learning tasks can be framed as Structured prediction problems, where several output variables are predicted and considered interdependent. Recent theoretical advances in structured prediction have focused on obtaining fast rates convergence guarantees, especially in the Implicit Loss Embedding (ILE) framework. PAC-Bayes has gained interest recently for its capacity of producing tight risk bounds for predictor distributions. This work proposes a novel PAC-Bayes perspective on the ILE Structured prediction framework. We present two generalization bounds, on the risk and e…
Inria（法国国家信息与自动化研究所）；ENS Paris-Saclay（巴黎萨克雷高等师范学校）；University College London（伦敦大学学院）
We present new PAC-Bayesian generalisation bounds for learning problems with unbounded loss functions. This extends the relevance and applicability of the PAC-Bayes learning framework, where most of the existing literature focuses on supervised learning problems with a bounded loss function (typically assumed to take values in the interval [0;1]). In order to relax this assumption, we propose a new notion called HYPE (standing for \emph{HYPothesis-dependent rangE}), which effectively allows the range of the loss to depend on each predictor. Based on this new notion we derive a novel PAC-Bayesi…
We study PAC-Bayesian generalization bounds for Multilayer Perceptrons (MLPs) with the cross entropy loss. Above all, we introduce probabilistic explanations for MLPs in two aspects: (i) MLPs formulate a family of Gibbs distributions, and (ii) minimizing the cross-entropy loss for MLPs is equivalent to Bayesian variational inference, which establish a solid probabilistic foundation for studying PAC-Bayesian bounds on MLPs. Furthermore, based on the Evidence Lower Bound (ELBO), we prove that MLPs with the cross entropy loss inherently guarantee PAC- Bayesian generalization bounds, and minimizin…
Inria（法国国家信息与自动化研究所）；University College London（伦敦大学学院）；Université Paris-Saclay（巴黎萨克雷大学）
"No free lunch" results state the impossibility of obtaining meaningful bounds on the error of a learning algorithm without prior assumptions and modelling. Some models are expensive (strong assumptions, such as as subgaussian tails), others are cheap (simply finite variance). As it is well known, the more you pay, the more you get: in other words, the most expensive models yield the more interesting bounds. Recent advances in robust statistics have investigated procedures to obtain tight bounds while keeping the cost minimal. The present paper explores and exhibits what the limits are for obt…
By leveraging experience from previous tasks, meta-learning algorithms can achieve effective fast adaptation ability when encountering new tasks. However it is unclear how the generalization property applies to new tasks. Probably approximately correct (PAC) Bayes bound theory provides a theoretical framework to analyze the generalization performance for meta-learning. We derive three novel generalisation error bounds for meta-learning based on PAC-Bayes relative entropy bound. Furthermore, using the empirical risk minimization (ERM) method, a PAC-Bayes bound for meta-learning with data-depend…
University of Cambridge（剑桥大学）；Invenia Labs（Invenia实验室）
In this paper, we investigate the question: Given a small number of datapoints, for example N = 30, how tight can PAC-Bayes and test set bounds be made? For such small datasets, test set bounds adversely affect generalisation performance by withholding data from the training procedure. In this setting, PAC-Bayes bounds are especially attractive, due to their ability to use all the data to simultaneously learn a posterior and bound its generalisation risk. We focus on the case of i.i.d. data with a bounded loss and consider the generic PAC-Bayes theorem of Germain et al. While their theorem is …
Inria Lille - Nord Europe（法国国家信息与自动化研究所里尔-北欧中心）；University College London（伦敦大学学院）
Generalised Bayesian learning algorithms are increasingly popular in machine learning, due to their PAC generalisation properties and flexibility. The present paper aims at providing a self-contained survey on the resulting PAC-Bayes framework and some of its main theoretical and algorithmic developments.
Tel Aviv University（特拉维夫大学）；Google AI（谷歌人工智能）；Princeton（普林斯顿大学）
PAC-Bayes is a useful framework for deriving generalization bounds which was introduced by McAllester ('98). This framework has the flexibility of deriving distribution- and algorithm-dependent bounds, which are often tighter than VC-related uniform convergence bounds. In this manuscript we present a limitation for the PAC-Bayes framework. We demonstrate an easy learning task that is not amenable to a PAC-Bayes analysis. Specifically, we consider the task of linear classification in 1D; it is well-known that this task is learnable using just $O(\log(1/δ)/ε)$ examples. On the other hand, we sho…
University College London（伦敦大学学院）；Inria（法国国家信息与自动化研究所）
When utilising PAC-Bayes theory for risk certification, it is usually necessary to estimate and bound the Gibbs risk of the PAC-Bayes posterior. Many works in the literature employ a method for this which requires a large number of passes of the dataset, incurring high computational cost. This manuscript presents a very general alternative which makes computational savings on the order of the dataset size.
Recent studies have empirically investigated different methods to train stochastic neural networks on a classification task by optimising a PAC-Bayesian bound via stochastic gradient descent. Most of these procedures need to replace the misclassification error with a surrogate loss, leading to a mismatch between the optimisation objective and the actual generalisation bound. The present paper proposes a novel training algorithm that optimises the PAC-Bayesian bound, without relying on any surrogate loss. Empirical results show that this approach outperforms currently available PAC-Bayesian tra…
LTS2；EPFL（洛桑联邦理工学院）；IDCOM；University of Edinburgh（爱丁堡大学）
Recently the generalization error of deep neural networks has been analyzed through the PAC-Bayesian framework, for the case of fully connected layers. We adapt this approach to the convolutional setting.
Meta learning automatically infers an inductive bias, that includes the hyperparameter of the base-learning algorithm, by observing data from a finite number of related tasks. This paper studies PAC-Bayes bounds on meta generalization gap. The meta-generalization gap comprises two sources of generalization gaps: the environment-level and task-level gaps resulting from observation of a finite number of tasks and data samples per task, respectively. In this paper, by upper bounding arbitrary convex functions, which link the expected and empirical losses at the environment and also per-task level…
Empirically, the PAC-Bayesian analysis is known to produce tight risk bounds for practical machine learning algorithms. However, in its naive form, it can only deal with stochastic predictors while such predictors are rarely used and deterministic predictors often performs well in practice. To fill this gap, we develop a new generalization error bound, the PAC-Bayesian transportation bound, unifying the PAC-Bayesian analysis and the chaining method in view of the optimal transportation. It is the first PAC-Bayesian bound that relates the risks of any two predictors according to their distance,…
We explore the family of methods "PAC-Bayes with Backprop" (PBB) to train probabilistic neural networks by minimizing PAC-Bayes bounds. We present two training objectives, one derived from a previously known PAC-Bayes bound, and a second one derived from a novel PAC-Bayes bound. Both training objectives are evaluated on MNIST and on various UCI data sets. Our experiments show two striking observations: we obtain competitive test set error estimates (~1.4% on MNIST) and at the same time we compute non-vacuous bounds with much tighter values (~2.3% on MNIST) than previous results. These observat…
We derive PAC-Bayesian learning guarantees for heavy-tailed losses, and obtain a novel optimal Gibbs posterior which enjoys finite-sample excess risk bounds at logarithmic confidence. Our core technique itself makes use of PAC-Bayesian inequalities in order to derive a robust risk estimator, which by design is easy to compute. In particular, only assuming that the first three moments of the loss distribution are bounded, the learning algorithm derived from this estimator achieves nearly sub-Gaussian statistical error, up to the quality of the prior.
We give tight concentration bounds for mixtures of martingales that are simultaneously uniform over (a) mixture distributions, in a PAC-Bayes sense; and (b) all finite times. These bounds are proved in terms of the martingale variance, extending classical Bernstein inequalities, and sharpening and simplifying prior work.
This habilitation thesis presents several contributions to (1) the PAC-Bayesian analysis of statistical learning, (2) the three aggregation problems: given d functions, how to predict as well as (i) the best of these d functions (model selection type aggregation), (ii) the best convex combination of these d functions, (iii) the best linear combination of these d functions, (3) the multi-armed bandit problems.
We investigate the cold posterior effect through the lens of PAC-Bayes generalization bounds. We argue that in the non-asymptotic setting, when the number of training samples is (relatively) small, discussions of the cold posterior effect should take into account that approximate Bayesian inference does not readily provide guarantees of performance on out-of-sample data. Instead, out-of-sample error is better described through a generalization bound. In this context, we explore the connections between the ELBO objective from variational inference and the PAC-Bayes objectives. We note that, whi…
We consider using an ensemble of binary classifiers for transductive prediction, when unlabeled test data are known in advance. We derive minimax optimal rules for confidence-rated prediction in this setting. By using PAC-Bayes analysis on these rules, we obtain data-dependent performance guarantees without distributional assumptions on the data. Our analysis techniques are readily extended to a setting in which the predictor is allowed to abstain.
University College London（伦敦大学学院）；Inria（法国国家信息与自动化研究所）
We give a general recipe for derandomising PAC-Bayesian bounds using margins, with the critical ingredient being that our randomised predictions concentrate around some value. The tools we develop straightforwardly lead to margin bounds for various classifiers, including linear prediction -- a class that includes boosting and the support vector machine -- single-hidden-layer neural networks with an unusual \(\erf\) activation function, and deep ReLU networks. Further, we extend to partially-derandomised predictors where only some of the randomness is removed, letting us extend bounds to cases …
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…
When I first encountered PAC-Bayesian concentration inequalities they seemed to me to be rather disconnected from good old-fashioned results like Hoeffding's and Bernstein's inequalities. But, at least for one flavour of the PAC-Bayesian bounds, there is actually a very close relation, and the main innovation is a continuous version of the union bound, along with some ingenious applications. Here's the gist of what's going on, presented from a machine learning perspective.
Department of Electrical and Electronic Engineering（电气与电子工程系）；The University of Melbourne（墨尔本大学）；Laboratory for Information in Networked Systems（网络化系统信息实验室）；École polytechnique fédérale de Lausanne (EPFL)（洛桑联邦理工学院（EPFL））
Toyota Technological Institute at Chicago（芝加哥丰田理工学院）
We present a generalization bound for feedforward neural networks in terms of the product of the spectral norm of the layers and the Frobenius norm of the weights. The generalization bound is derived using a PAC-Bayes analysis.
University of Copenhagen（哥本哈根大学）；University of Aalborg（奥尔堡大学）
We present a new second-order oracle bound for the expected risk of a weighted majority vote. The bound is based on a novel parametric form of the Chebyshev- Cantelli inequality (a.k.a. one-sided Chebyshev's), which is amenable to efficient minimization. The new form resolves the optimization challenge faced by prior oracle bounds based on the Chebyshev-Cantelli inequality, the C-bounds [Germain et al., 2015], and, at the same time, it improves on the oracle bound based on second order Markov's inequality introduced by Masegosa et al. [2020]. We also derive a new concentration of measure inequ…
Learning sentence vectors from an unlabeled corpus has attracted attention because such vectors can represent sentences in a lower dimensional and continuous space. Simple heuristics using pre-trained word vectors are widely applied to machine learning tasks. However, they are not well understood from a theoretical perspective. We analyze learning sentence vectors from a transfer learning perspective by using a PAC-Bayes bound that enables us to understand existing heuristics. We show that simple heuristics such as averaging and inverse document frequency weighted averaging are derived by our …
Despite recent advances in its theoretical understanding, there still remains a significant gap in the ability of existing PAC-Bayesian theories on meta-learning to explain performance improvements in the few-shot learning setting, where the number of training examples in the target tasks is severely limited. This gap originates from an assumption in the existing theories which supposes that the number of training examples in the observed tasks and the number of training examples in the target tasks follow the same distribution, an assumption that rarely holds in practice. By relaxing this ass…
We prove semi-empirical concentration inequalities for random variables which are given as possibly nonlinear functions of independent random variables. These inequalities describe concentration of random variable in terms of the data/distribution-dependent Efron-Stein (ES) estimate of its variance and they do not require any additional assumptions on the moments. In particular, this allows us to state semi-empirical Bernstein type inequalities for general functions of unbounded random variables, which gives user-friendly concentration bounds for cases where related methods (e.g. bounded diffe…
UCL（伦敦大学学院）；University Carlos III of Madrid（马德里卡洛斯三世大学）；East China Normal University（华东师范大学）；Deepmind
PAC-Bayes bounds have been proposed to get risk estimates based on a training sample. In this paper the PAC-Bayes approach is combined with stability of the hypothesis learned by a Hilbert space valued algorithm. The PAC-Bayes setting is used with a Gaussian prior centered at the expected output. Thus a novelty of our paper is using priors defined in terms of the data-generating distribution. Our main result estimates the risk of the randomized algorithm in terms of the hypothesis stability coefficients. We also provide a new bound for the SVM classifier, which is compared to other known bound…
University of Technology Sydney（悉尼科技大学）；University of California San Diego（加州大学圣地亚哥分校）
PAC-Bayesian is an analysis framework where the training error can be expressed as the weighted average of the hypotheses in the posterior distribution whilst incorporating the prior knowledge. In addition to being a pure generalization bound analysis tool, PAC-Bayesian bound can also be incorporated into an objective function to train a probabilistic neural network, making them a powerful and relevant framework that can numerically provide a tight generalization bound for supervised learning. For simplicity, we call probabilistic neural network learned using training objectives derived from P…
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…
We present a new concentration of measure inequality for sums of independent bounded random variables, which we name a split-kl inequality. The inequality is particularly well-suited for ternary random variables, which naturally show up in a variety of problems, including analysis of excess losses in classification, analysis of weighted majority votes, and learning with abstention. We demonstrate that for ternary random variables the inequality is simultaneously competitive with the kl inequality, the Empirical Bernstein inequality, and the Unexpected Bernstein inequality, and in certain regim…
Equivariant networks capture the inductive bias about the symmetry of the learning task by building those symmetries into the model. In this paper, we study how equivariance relates to generalization error utilizing PAC Bayesian analysis for equivariant networks, where the transformation laws of feature spaces are determined by group representations. By using perturbation analysis of equivariant networks in Fourier domain for each layer, we derive norm-based PAC-Bayesian generalization bounds. The bound characterizes the impact of group size, and multiplicity and degree of irreducible represen…
Centre for Artificial Intelligence（人工智能中心）；University College London（伦敦大学学院）；Inria（法国国家信息与自动化研究所）
We make three related contributions motivated by the challenge of training stochastic neural networks, particularly in a PAC-Bayesian setting: (1) we show how averaging over an ensemble of stochastic neural networks enables a new class of \emph{partially-aggregated} estimators; (2) we show that these lead to provably lower-variance gradient estimates for non-differentiable signed-output networks; (3) we reformulate a PAC-Bayesian bound for these networks to derive a directly optimisable, differentiable objective and a generalisation guarantee, without using a surrogate loss or loosening the bo…
We propose an extensive analysis of the behavior of majority votes in binary classification. In particular, we introduce a risk bound for majority votes, called the C-bound, that takes into account the average quality of the voters and their average disagreement. We also propose an extensive PAC-Bayesian analysis that shows how the C-bound can be estimated from various observations contained in the training data. The analysis intends to be self-contained and can be used as introductory material to PAC-Bayesian statistical learning theory. It starts from a general PAC-Bayesian perspective and e…
This tutorial gives a concise overview of existing PAC-Bayesian theory focusing on three generalization bounds. The first is an Occam bound which handles rules with finite precision parameters and which states that generalization loss is near training loss when the number of bits needed to write the rule is small compared to the sample size. The second is a PAC-Bayesian bound providing a generalization guarantee for posterior distributions rather than for individual rules. The PAC-Bayesian bound naturally handles infinite precision rule parameters, $L_2$ regularization, {\em provides a bound f…
PAC-Bayesian Generalization Guarantees for Fairness on Stochastic and Deterministic Classifiers
CNRS（法国国家科学研究中心）；Institut d Optique Graduate School（高等光学学院）；Inria（法国国家信息与自动化研究所）；Institut Universitaire de France（法国大学研究院）；Universite Claude Bernard Lyon 1（里昂第一大学）；Univ Rennes（雷恩大学）
East China Normal University（华东师范大学）；University College London（伦敦大学学院）
This paper presents eight PAC-Bayes bounds to analyze the generalization performance of multi-view classifiers. These bounds adopt data dependent Gaussian priors which emphasize classifiers with high view agreements. The center of the prior for the first two bounds is the origin, while the center of the prior for the third and fourth bounds is given by a data dependent vector. An important technique to obtain these bounds is two derived logarithmic determinant inequalities whose difference lies in whether the dimensionality of data is involved. The centers of the fifth and sixth bounds are cal…
Univ Lyon, UJM-Saint-Etienne, CNRS, Institut d Optique Graduate School, Laboratoire Hubert Curien UMR 5516（里昂大学，圣埃蒂安让·莫内大学，法国国家科学研究中心，光学研究生院，于贝尔·居里安实验室 UMR 5516）；Airbus Opération S.A.S（空中客车运营公司）；University of Toulouse, Institut de Recherche en Informatique de Toulouse（图卢兹大学，图卢兹信息研究所）
We propose the first general PAC-Bayesian generalization bounds for adversarial robustness, that estimate, at test time, how much a model will be invariant to imperceptible perturbations in the input. Instead of deriving a worst-case analysis of the risk of a hypothesis over all the possible perturbations, we leverage the PAC-Bayesian framework to bound the averaged risk on the perturbations for majority votes (over the whole class of hypotheses). Our theoretically founded analysis has the advantage to provide general bounds (i) that are valid for any kind of attacks (i.e., the adversarial att…
Australian Institute for Machine Learning, University of Adelaide（阿德莱德大学机器学习研究所）；Monash University（莫纳什大学）
We introduce a new and rigorously-formulated PAC-Bayes meta-learning algorithm that solves few-shot learning. Our proposed method extends the PAC-Bayes framework from a single task setting to the meta-learning multiple task setting to upper-bound the error evaluated on any, even unseen, tasks and samples. We also propose a generative-based approach to estimate the posterior of task-specific model parameters more expressively compared to the usual assumption based on a multivariate normal distribution with a diagonal covariance matrix. We show that the models trained with our proposed meta-lear…
In this work, we propose a PAC-Bayes bound for the generalization risk of the Gibbs classifier in the multi-class classification framework. The novelty of our work is the critical use of the confusion matrix of a classifier as an error measure; this puts our contribution in the line of work aiming at dealing with performance measure that are richer than mere scalar criterion such as the misclassification rate. Thanks to very recent and beautiful results on matrix concentration inequalities, we derive two bounds showing that the true confusion risk of the Gibbs classifier is upper-bounded by it…
University of Cambridge（剑桥大学）；Element AI；University of Toronto（多伦多大学）；Vector Institute（向量研究所）
The Probably Approximately Correct (PAC) Bayes framework (McAllester, 1999) can incorporate knowledge about the learning algorithm and (data) distribution through the use of distribution-dependent priors, yielding tighter generalization bounds on data-dependent posteriors. Using this flexibility, however, is difficult, especially when the data distribution is presumed to be unknown. We show how an ε-differentially private data-dependent prior yields a valid PAC-Bayes bound, and then show how non-private mechanisms for choosing priors can also yield generalization bounds. As an application of t…
