Exploiting the analogy between Gaussian Distributions and Gaussian Processes' posterior, we present how the weighted Wasserstein Barycenter of Gaussian Processes (W2BGP) can be used to unify, under a common framework, different exotic Bayesian Optimization (BO) tasks. Specifically, collaborative/federated BO, (synchronous) batch BO, and multi-fidelity BO are considered in this paper. Our empirical analysis proves that each one of these tasks requires just an appropriate weighting schema for the W2BGP, while the entire framework remains untouched. Moreover, we demonstrate that the most well-known BO acquisition functions can be easily re-interpreted under the proposed framework and also enable a more computationally efficient way to deal with the computation of the Wasserstein Barycenter, compared with state-of-the-art methods from the Machine Learning literature. Finally, research perspectives branching from the proposed approach are presented.
Wasserstein Barycenter Gaussian Process based Bayesian Optimization
Department of Economics Management and Statistics, University of Milano-Bicocca（经济管理统计系，米兰-比科卡大学）；Department of Computer Science Systems and Communication, University of Milano-Bicocca（计算机科学系统与通信系，米兰-比科卡大学）
RIKEN Center for Advanced Intelligence Project（理化学研究所先进智能项目中心）
This work studies the entropic regularization formulation of the 2-Wasserstein distance on an infinite-dimensional Hilbert space, in particular for the Gaussian setting. We first present the Minimum Mutual Information property, namely the joint measures of two Gaussian measures on Hilbert space with the smallest mutual information are joint Gaussian measures. This is the infinite-dimensional generalization of the Maximum Entropy property of Gaussian densities on Euclidean space. We then give closed form formulas for the optimal entropic transport plan, entropic 2-Wasserstein distance, and Sink…
Kyoto University（京都大学）；RIKEN AIP（理化学研究所先进智能项目中心）；Facebook AI Research（脸书人工智能研究院）；SliceX AI（SliceX人工智能）
The Wasserstein barycenter has been widely studied in various fields, including natural language processing, and computer vision. However, it requires a high computational cost to solve the Wasserstein barycenter problem because the computation of the Wasserstein distance requires a quadratic time with respect to the number of supports. By contrast, the Wasserstein distance on a tree, called the tree-Wasserstein distance, can be computed in linear time and allows for the fast comparison of a large number of distributions. In this study, we propose a barycenter under the tree-Wasserstein distan…
Aix-Marseille Univ., CNRS, I2M, UMR7373, Centrale Marseille（艾克斯-马赛大学，法国国家科学研究中心，I2M，UMR7373，马赛中央理工学院）；Massachusetts Institute of Technology（麻省理工学院）
This work presents an algorithm to sample from the Wasserstein barycenter of absolutely continuous measures. Our method is based on the gradient flow of the multimarginal formulation of the Wasserstein barycenter, with an additive penalization to account for the marginal constraints. We prove that the minimum of this penalized multimarginal formulation is achieved for a coupling that is close to the Wasserstein barycenter. The performances of the algorithm are showcased in several settings.
We study in this paper a variant of Wasserstein barycenter problem, which we refer to as tree-Wasserstein barycenter, by leveraging a specific class of ground metrics, namely tree metrics, for Wasserstein distance. Drawing on the tree structure, we propose an efficient algorithmic approach to solve the tree-Wasserstein barycenter and its variants. The proposed approach is not only fast for computation but also efficient for memory usage. Exploiting the tree-Wasserstein barycenter and its variants, we scale up multi-level clustering and scalable Bayes, especially for large-scale applications wh…
We propose to compute Wasserstein barycenters (WBs) by solving for Monge maps with variational principle. We discuss the metric properties of WBs and explore their connections, especially the connections of Monge WBs, to K-means clustering and co-clustering. We also discuss the feasibility of Monge WBs on unbalanced measures and spherical domains. We propose two new problems -- regularized K-means and Wasserstein barycenter compression. We demonstrate the use of VWBs in solving these clustering-related problems.
University of Wisconsin-Madison（威斯康星大学麦迪逊分校）；Google（谷歌）
Based on the concepts of Wasserstein barycenter (WB) and Gromov-Wasserstein barycenter (GWB), we propose a unified mathematical framework for neural network (NN) model fusion and utilize it to reveal new insights about the linear mode connectivity of SGD solutions. In our framework, the fusion occurs in a layer-wise manner and builds on an interpretation of a node in a network as a function of the layer preceding it. The versatility of our mathematical framework allows us to talk about model fusion and linear mode connectivity for a broad class of NNs, including fully connected NN, CNN, ResNet…
Optimal transport is a notoriously difficult problem to solve numerically, with current approaches often remaining intractable for very large scale applications such as those encountered in machine learning. Wasserstein barycenters -- the problem of finding measures in-between given input measures in the optimal transport sense -- is even more computationally demanding as it requires to solve an optimization problem involving optimal transport distances. By training a deep convolutional neural network, we improve by a factor of 60 the computational speed of Wasserstein barycenters over the fas…
MIT CSAIL（麻省理工学院计算机科学与人工智能实验室）；IBM Research（IBM研究院）；MIT-IBM Watson AI Lab（麻省理工学院-IBM沃森人工智能实验室）
Wasserstein barycenters provide a geometrically meaningful way to aggregate probability distributions, built on the theory of optimal transport. They are difficult to compute in practice, however, leading previous work to restrict their supports to finite sets of points. Leveraging a new dual formulation for the regularized Wasserstein barycenter problem, we introduce a stochastic algorithm that constructs a continuous approximation of the barycenter. We establish strong duality and use the corresponding primal-dual relationship to parametrize the barycenter implicitly using the dual potential…
IBM Research（IBM研究院）；MIT-IBM Watson AI Lab（麻省理工学院-IBM沃森人工智能实验室）
In this paper we propose to perform model ensembling in a multiclass or a multilabel learning setting using Wasserstein (W.) barycenters. Optimal transport metrics, such as the Wasserstein distance, allow incorporating semantic side information such as word embeddings. Using W. barycenters to find the consensus between models allows us to balance confidence and semantics in finding the agreement between the models. We show applications of Wasserstein ensembling in attribute-based classification, multilabel learning and image captioning generation. These results show that the W. ensembling is a…
University of Wisconsin–Madison（威斯康星大学麦迪逊分校）；Google（谷歌）
Continual learning in neural networks suffers from a phenomenon called catastrophic forgetting, in which a network quickly forgets what was learned in a previous task. The human brain, however, is able to continually learn new tasks and accumulate knowledge throughout life. Neuroscience findings suggest that continual learning success in the human brain is potentially associated with its modular structure and memory consolidation mechanisms. In this paper we propose a novel topological regularization that penalizes cycle structure in a neural network during training using principled theory fro…
College of Computer Science and Technology, Jilin University（吉林大学计算机科学与技术学院）；Key Laboratory of Symbolic Computation and Knowledge Engineering of Ministry of Education（教育部符号计算与知识工程重点实验室）
Wasserstein barycenter, built on the theory of optimal transport, provides a powerful framework to aggregate probability distributions, and it has increasingly attracted great attention within the machine learning community. However, it suffers from severe computational burden, especially for high dimensional and continuous settings. To this end, we develop a novel continuous approximation method for the Wasserstein barycenters problem given sample access to the input distributions. The basic idea is to introduce a variational distribution as the approximation of the true continuous barycenter…
INRIA（法国国家信息与自动化研究所）；Ecole Normale Supérieure（高等师范学校）；PSL Research University（巴黎文理研究大学）；Kayrros SAS（凯罗斯公司）；CNRS（法国国家科学研究中心）
Hyperspectral satellite images report greenhouse gas concentrations worldwide on a daily basis. While taking simple averages of these images over time produces a rough estimate of relative emission rates, atmospheric transport means that simple averages fail to pinpoint the source of these emissions. We propose using Wasserstein barycenters coupled with weather data to average gas concentration data sets and better concentrate the mass around significant sources.
Collecting and aggregating information from several probability measures or histograms is a fundamental task in machine learning. One of the popular solution methods for this task is to compute the barycenter of the probability measures under the Wasserstein metric. However, approximating the Wasserstein barycenter is numerically challenging because of the curse of dimensionality. This paper proposes the projection robust Wasserstein barycenter (PRWB) that has the potential to mitigate the curse of dimensionality. Since PRWB is numerically very challenging to solve, we further propose a relaxe…
Skolkovo Institute of Science and Technology（斯科尔科沃科学技术研究院）；Artificial Intelligence Research Institute（人工智能研究院）；Massachusetts Institute of Technology（麻省理工学院）
Wasserstein barycenters have become popular due to their ability to represent the average of probability measures in a geometrically meaningful way. In this paper, we present an algorithm to approximate the Wasserstein-2 barycenters of continuous measures via a generative model. Previous approaches rely on regularization (entropic/quadratic) which introduces bias or on input convex neural networks which are not expressive enough for large-scale tasks. In contrast, our algorithm does not introduce bias and allows using arbitrary neural networks. In addition, based on the celebrity faces dataset…
Skolkovo Institute of Science and Technology（斯科尔科沃科学技术研究院）；Massachusetts Institute of Technology（麻省理工学院）
Wasserstein barycenters provide a geometric notion of the weighted average of probability measures based on optimal transport. In this paper, we present a scalable algorithm to compute Wasserstein-2 barycenters given sample access to the input measures, which are not restricted to being discrete. While past approaches rely on entropic or quadratic regularization, we employ input convex neural networks and cycle-consistency regularization to avoid introducing bias. As a result, our approach does not resort to minimax optimization. We provide theoretical analysis on error bounds as well as empir…
Personalized Bayesian Federated Learning with Wasserstein Barycenter Aggregation
School of Statistics, Renmin University of China（中国人民大学统计学院）；Guanghua School of Management, Peking University（北京大学光华管理学院）；School of Mathematics Science, Dalian University of Technology（大连理工大学数学科学学院）；Center for Applied Statistics and School of Statistics, Renmin University of China（中国人民大学统计学院）；Beijing Advanced Innovation Center for Future Blockchain and Privacy Computing（北京未来区块链与隐私计算高级创新中心）
We present a stochastic algorithm to compute the barycenter of a set of probability distributions under the Wasserstein metric from optimal transport. Unlike previous approaches, our method extends to continuous input distributions and allows the support of the barycenter to be adjusted in each iteration. We tackle the problem without regularization, allowing us to recover a sharp output whose support is contained within the support of the true barycenter. We give examples where our algorithm recovers a more meaningful barycenter than previous work. Our method is versatile and can be extended …
Georgia Institute of Technology（佐治亚理工学院）；University of California, Irvine（加利福尼亚大学尔湾分校）
Wasserstein Barycenter is a principled approach to represent the weighted mean of a given set of probability distributions, utilizing the geometry induced by optimal transport. In this work, we present a novel scalable algorithm to approximate the Wasserstein Barycenters aiming at high-dimensional applications in machine learning. Our proposed algorithm is based on the Kantorovich dual formulation of the Wasserstein-2 distance as well as a recent neural network architecture, input convex neural network, that is known to parametrize convex functions. The distinguishing features of our method ar…
Computing Wasserstein barycenters (a.k.a. Optimal Transport barycenters) is a fundamental problem in geometry which has recently attracted considerable attention due to many applications in data science. While there exist polynomial-time algorithms in any fixed dimension, all known running times suffer exponentially in the dimension. It is an open question whether this exponential dependence is improvable to a polynomial dependence. This paper proves that unless P=NP, the answer is no. This uncovers a "curse of dimensionality" for Wasserstein barycenter computation which does not occur for Opt…
We propose a novel and principled method to learn a nonparametric graph model called graphon, which is defined in an infinite-dimensional space and represents arbitrary-size graphs. Based on the weak regularity lemma from the theory of graphons, we leverage a step function to approximate a graphon. We show that the cut distance of graphons can be relaxed to the Gromov-Wasserstein distance of their step functions. Accordingly, given a set of graphs generated by an underlying graphon, we learn the corresponding step function as the Gromov-Wasserstein barycenter of the given graphs. Furthermore, …
Learning generative models is challenging for a network edge node with limited data and computing power. Since tasks in similar environments share model similarity, it is plausible to leverage pre-trained generative models from the cloud or other edge nodes. Appealing to optimal transport theory tailored towards Wasserstein-1 generative adversarial networks (WGAN), this study aims to develop a framework which systematically optimizes continual learning of generative models using local data at the edge node while exploiting adaptive coalescence of pre-trained generative models. Specifically, by…
Télécom Paris（巴黎电信学院）；Institut Polytechnique de Paris（巴黎理工学院）；Ecole Polytechnique（巴黎综合理工学院）；Université de Toulouse（图卢兹大学）；INRAE（法国国家农业食品与环境研究院）；Aalto University（阿尔托大学）
This paper introduces a novel and generic framework to solve the flagship task of supervised labeled graph prediction by leveraging Optimal Transport tools. We formulate the problem as regression with the Fused Gromov-Wasserstein (FGW) loss and propose a predictive model relying on a FGW barycenter whose weights depend on inputs. First we introduce a non-parametric estimator based on kernel ridge regression for which theoretical results such as consistency and excess risk bound are proved. Next we propose an interpretable parametric model where the barycenter weights are modeled with a neural …
University of Vienna（维也纳大学）；Universidad de Chile（智利大学）；NoiseGrasp SpA（NoiseGrasp公司）
We introduce and study a novel model-selection strategy for Bayesian learning, based on optimal transport, along with its associated predictive posterior law: the Wasserstein population barycenter of the posterior law over models. We first show how this estimator, termed Bayesian Wasserstein barycenter (BWB), arises naturally in a general, parameter-free Bayesian model-selection framework, when the considered Bayesian risk is the Wasserstein distance. Examples are given, illustrating how the BWB extends some classic parametric and non-parametric selection strategies. Furthermore, we also provi…
Laboratory for Information and Decision Systems (LIDS), Massachusetts Institute of Technology（麻省理工学院信息与决策系统实验室）
Computing Wasserstein barycenters is a fundamental geometric problem with widespread applications in machine learning, statistics, and computer graphics. However, it is unknown whether Wasserstein barycenters can be computed in polynomial time, either exactly or to high precision (i.e., with $\textrm{polylog}(1/\varepsilon)$ runtime dependence). This paper answers these questions in the affirmative for any fixed dimension. Our approach is to solve an exponential-size linear programming formulation by efficiently implementing the corresponding separation oracle using techniques from computation…
The Wasserstein barycenter is a geometric construct which captures the notion of centrality among probability distributions, and which has found many applications in machine learning. However, most algorithms for finding even an approximate barycenter suffer an exponential dependence on the dimension $d$ of the underlying space of the distributions. In order to cope with this "curse of dimensionality," we study dimensionality reduction techniques for the Wasserstein barycenter problem. When the barycenter is restricted to support of size $n$, we show that randomized dimensionality reduction ca…
Computationally solving multi-marginal optimal transport (MOT) with squared Euclidean costs for $N$ discrete probability measures has recently attracted considerable attention, in part because of the correspondence of its solutions with Wasserstein-$2$ barycenters, which have many applications in data science. In general, this problem is NP-hard, calling for practical approximative algorithms. While entropic regularization has been successfully applied to approximate Wasserstein barycenters, this loses the sparsity of the optimal solution, making it difficult to solve the MOT problem directly …
As interest in graph data has grown in recent years, the computation of various geometric tools has become essential. In some area such as mesh processing, they often rely on the computation of geodesics and shortest paths in discretized manifolds. A recent example of such a tool is the computation of Wasserstein barycenters (WB), a very general notion of barycenters derived from the theory of Optimal Transport, and their entropic-regularized variant. In this paper, we examine how WBs on discretized meshes relate to the geometry of the underlying manifold. We first provide a generic stability …
In many applications in statistics and machine learning, the availability of data samples from multiple possibly heterogeneous sources has become increasingly prevalent. On the other hand, in distributionally robust optimization, we seek data-driven decisions which perform well under the most adverse distribution from a nominal distribution constructed from data samples within a certain discrepancy of probability distributions. However, it remains unclear how to achieve such distributional robustness in model learning and estimation when data samples from multiple sources are available. In thi…
Efficiently aggregating data from different sources is a challenging problem, particularly when samples from each source are distributed differently. These differences can be inherent to the inference task or present for other reasons: sensors in a sensor network may be placed far apart, affecting their individual measurements. Conversely, it is computationally advantageous to split Bayesian inference tasks across subsets of data, but data need not be identically distributed across subsets. One principled way to fuse probability distributions is via the lens of optimal transport: the Wasserste…
Many time series can be modeled as a sequence of segments representing high-level discrete states, such as running and walking in a human activity application. Flexible models should describe the system state and observations in stationary "pure-state" periods as well as transition periods between adjacent segments, such as a gradual slowdown between running and walking. However, most prior work assumes instantaneous transitions between pure discrete states. We propose a dynamical Wasserstein barycentric (DWB) model that estimates the system state over time as well as the data-generating distr…
The Pennsylvania State University（宾夕法尼亚州立大学）；University of California, Riverside（加州大学河滨分校）
In a variety of research areas, the weighted bag of vectors and the histogram are widely used descriptors for complex objects. Both can be expressed as discrete distributions. D2-clustering pursues the minimum total within-cluster variation for a set of discrete distributions subject to the Kantorovich-Wasserstein metric. D2-clustering has a severe scalability issue, the bottleneck being the computation of a centroid distribution, called Wasserstein barycenter, that minimizes its sum of squared distances to the cluster members. In this paper, we develop a modified Bregman ADMM approach for com…
Weierstrass Institute for Applied Analysis and Stochastics（魏尔斯特拉斯应用分析与随机研究所）；Moscow Institute of Physics and Technology（莫斯科物理技术学院）；Institute for Information Transmission Problems（信息传输问题研究所）
In the machine learning and optimization community, there are two main approaches for the convex risk minimization problem, namely, the Stochastic Approximation (SA) and the Sample Average Approximation (SAA). In terms of oracle complexity (required number of stochastic gradient evaluations), both approaches are considered equivalent on average (up to a logarithmic factor). The total complexity depends on the specific problem, however, starting from work \cite{nemirovski2009robust} it was generally accepted that the SA is better than the SAA. % Nevertheless, in case of large-scale problems SA …
Swiss Data Science Center (SDSC), EPFL/ETHZ（瑞士数据科学中心（SDSC），洛桑联邦理工学院/苏黎世联邦理工学院）；Signal Processing Laboratory (LTS4), EPFL（信号处理实验室（LTS4），洛桑联邦理工学院）
In order to perform network analysis tasks, representations that capture the most relevant information in the graph structure are needed. However, existing methods do not learn representations that can be interpreted in a straightforward way and that are robust to perturbations to the graph structure. In this work, we address these two limitations by proposing node2coords, a representation learning algorithm for graphs, which learns simultaneously a low-dimensional space and coordinates for the nodes in that space. The patterns that span the low dimensional space reveal the graph's most import…
We provide theoretical complexity analysis for new algorithms to compute the optimal transport (OT) distance between two discrete probability distributions, and demonstrate their favorable practical performance over state-of-art primal-dual algorithms and their capability in solving other problems in large-scale, such as the Wasserstein barycenter problem for multiple probability distributions. First, we introduce the \emph{accelerated primal-dual randomized coordinate descent} (APDRCD) algorithm for computing the OT distance. We provide its complexity upper bound $\bigOtil(\frac{n^{5/2}}{\var…
Entropy regularization in optimal transport (OT) has been the driver of many recent interests for Wasserstein metrics and barycenters in machine learning. It allows to keep the appealing geometrical properties of the unregularized Wasserstein distance while having a significantly lower complexity thanks to Sinkhorn's algorithm. However, entropy brings some inherent smoothing bias, resulting for example in blurred barycenters. This side effect has prompted an increasing temptation in the community to settle for a slower algorithm such as log-domain stabilized Sinkhorn which breaks the parallel …
HSE University（俄罗斯高等经济大学）；Moscow Institute of Physics and Technology（莫斯科物理技术学院）；Institute for Information Transmission Problems（信息传输问题研究所）；Weierstrass Institute for Applied Analysis and Stochastics（魏尔斯特拉斯应用分析与随机研究所）
We consider the population Wasserstein barycenter problem for random probability measures supported on a finite set of points and generated by an online stream of data. This leads to a complicated stochastic optimization problem where the objective is given as an expectation of a function given as a solution to a random optimization problem. We employ the structure of the problem and obtain a convex-concave stochastic saddle-point reformulation of this problem. In the setting when the distribution of random probability measures is discrete, we propose a stochastic optimization algorithm and es…
University of Waterloo（滑铁卢大学）；Vector Institute（向量研究所）；Borealis AI（博瑞利斯人工智能公司）
We study unsupervised multilingual alignment, the problem of finding word-to-word translations between multiple languages without using any parallel data. One popular strategy is to reduce multilingual alignment to the much simplified bilingual setting, by picking one of the input languages as the pivot language that we transit through. However, it is well-known that transiting through a poorly chosen pivot language (such as English) may severely degrade the translation quality, since the assumed transitive relations among all pairs of languages may not be enforced in the training process. Ins…
