The Optimal transport (OT) problem is rapidly finding its way into machine learning. Favoring its use are its metric properties. Many problems admit solutions with guarantees only for objects embedded in metric spaces, and the use of non-metrics can complicate solving them. Multi-marginal OT (MMOT) generalizes OT to simultaneously transporting multiple distributions. It captures important relations that are missed if the transport only involves two distributions. Research on MMOT, however, has been focused on its existence, uniqueness, practical algorithms, and the choice of cost functions. There is a lack of discussion on the metric properties of MMOT, which limits its theoretical and practical use. Here, we prove new generalized metric properties for a family of pairwise MMOTs. We first explain the difficulty of proving this via two negative results. Afterward, we prove the MMOTs' metric properties. Finally, we show that the generalized triangle inequality of this family of MMOTs cannot be improved. We illustrate the superiority of our MMOTs over other generalized metrics, and over non-metrics in both synthetic and real tasks.
INRIA - ENS（法国国家信息与自动化研究所 - 巴黎高等师范学院）；PSL Research University（巴黎文理研究大学）
We consider the structured-output prediction problem through probabilistic approaches and generalize the "perturb-and-MAP" framework to more challenging weighted Hamming losses, which are crucial in applications. While in principle our approach is a straightforward marginalization, it requires solving many related MAP inference problems. We show that for log-supermodular pairwise models these operations can be performed efficiently using the machinery of dynamic graph cuts. We also propose to use double stochastic gradient descent, both on the data and on the perturbations, for efficient learn…
Collision-based Dynamics for Multi-Marginal Optimal Transport
Department of Mechanical Engineering, MIT, Cambridge, USA（麻省理工学院机械工程系）；Paul Scherrer Institute, Villigen, Switzerland（瑞士保罗·谢尔研究所）；Laboratory for Computational Engineering, Empa, Dübendorf, Switzerland（瑞士Empa计算工程实验室）
Learning the joint probability of random variables (RVs) is the cornerstone of statistical signal processing and machine learning. However, direct nonparametric estimation for high-dimensional joint probability is in general impossible, due to the curse of dimensionality. Recent work has proposed to recover the joint probability mass function (PMF) of an arbitrary number of RVs from three-dimensional marginals, leveraging the algebraic properties of low-rank tensor decomposition and the (unknown) dependence among the RVs. Nonetheless, accurately estimating three-dimensional marginals can still…
Pohang University of Science and Technology（浦项科技大学）；BARO AI
We propose a practical Bayesian optimization method using Gaussian process regression, of which the marginal likelihood is maximized where the number of model selection steps is guided by a pre-defined threshold. Since Bayesian optimization consumes a large portion of its execution time in finding the optimal free parameters for Gaussian process regression, our simple, but straightforward method is able to mitigate the time complexity and speed up the overall Bayesian optimization procedure. Finally, the experimental results show that our method is effective to reduce the execution time in mos…
Inference in general Markov random fields (MRFs) is NP-hard, though identifying the maximum a posteriori (MAP) configuration of pairwise MRFs with submodular cost functions is efficiently solvable using graph cuts. Marginal inference, however, even for this restricted class, is in #P. We prove new formulations of derivatives of the Bethe free energy, provide bounds on the derivatives and bracket the locations of stationary points, introducing a new technique called Bethe bound propagation. Several results apply to pairwise models whether associative or not. Applying these to discretized pseudo…
Estimating global pairwise interaction effects, i.e., the difference between the joint effect and the sum of marginal effects of two input features, with uncertainty properly quantified, is centrally important in science applications. We propose a non-parametric probabilistic method for detecting interaction effects of unknown form. First, the relationship between the features and the output is modelled using a Bayesian neural network, capable of representing complex interactions and principled uncertainty. Second, interaction effects and their uncertainty are estimated from the trained model.…
The University of Hong Kong（香港大学）；Wells Fargo（富国银行）
The lack of interpretability is an inevitable problem when using neural network models in real applications. In this paper, an explainable neural network based on generalized additive models with structured interactions (GAMI-Net) is proposed to pursue a good balance between prediction accuracy and model interpretability. GAMI-Net is a disentangled feedforward network with multiple additive subnetworks; each subnetwork consists of multiple hidden layers and is designed for capturing one main effect or one pairwise interaction. Three interpretability aspects are further considered, including a)…
Renmin University of China（中国人民大学）；Peking University（北京大学）
This paper presents a graph-based learning approach to pairwise constraint propagation on multi-view data. Although pairwise constraint propagation has been studied extensively, pairwise constraints are usually defined over pairs of data points from a single view, i.e., only intra-view constraint propagation is considered for multi-view tasks. In fact, very little attention has been paid to inter-view constraint propagation, which is more challenging since pairwise constraints are now defined over pairs of data points from different views. In this paper, we propose to decompose the challenging…
Distance Metric Learning (DML) has drawn much attention over the last two decades. A number of previous works have shown that it performs well in measuring the similarities of individuals given a set of correctly labeled pairwise data by domain experts. These important and precisely-labeled pairwise data are often highly sensitive in real world (e.g., patients similarity). This paper studies, for the first time, how pairwise information can be leaked to attackers during distance metric learning, and develops differential pairwise privacy (DPP), generalizing the definition of standard different…
University of Maryland（马里兰大学）；Wellesley College（韦尔斯利学院）；Carnegie Mellon University（卡内基梅隆大学）；Northwestern University（西北大学）
Clustering is a foundational problem in machine learning with numerous applications. As machine learning increases in ubiquity as a backend for automated systems, concerns about fairness arise. Much of the current literature on fairness deals with discrimination against protected classes in supervised learning (group fairness). We define a different notion of fair clustering wherein the probability that two points (or a community of points) become separated is bounded by an increasing function of their pairwise distance (or community diameter). We capture the situation where data points repres…
John A. Paulson School of Engineering and Applied Sciences（约翰·A·保尔森工程与应用科学学院）；Harvard University（哈佛大学）；Department of Stem Cell and Regenerative Biology（干细胞与再生生物学系）；Department of Molecular and Cellular Biology（分子与细胞生物学系）
Extracting an understanding of the underlying system from high dimensional data is a growing problem in science. Discovering informative and meaningful features is crucial for clustering, classification, and low dimensional data embedding. Here we propose to construct features based on their ability to discriminate between clusters of the data points. We define a class of problems in which linear separability of clusters is hidden in a low dimensional space. We propose an unsupervised method to identify the subset of features that define a low dimensional subspace in which clustering can be co…
DaSCI Andalusian Institute（安达卢西亚DaSCI研究所）；University of Granada（格拉纳达大学）；University of Jaén（哈恩大学）
This study addresses the problem of performing clustering in the presence of two types of background knowledge: pairwise constraints and monotonicity constraints. To achieve this, the formal framework to perform clustering under monotonicity constraints is, firstly, defined, resulting in a specific distance measure. Pairwise constraints are integrated afterwards by designing an objective function which combines the proposed distance measure and a pairwise constraint-based penalty term, in order to fuse both types of information. This objective function can be optimized with an EM optimization …
Aristotle University of Thessaloniki（塞萨洛尼基亚里士多德大学）；University of Crete（克里特大学）；Foundation for Research and Technology - Hellas（希腊研究与技术基金会）
This work presents a sound probabilistic method for enforcing adherence of the marginal probabilities of a multi-label model to automatically discovered deterministic relationships among labels. In particular we focus on discovering two kinds of relationships among the labels. The first one concerns pairwise positive entailement: pairs of labels, where the presence of one implies the presence of the other in all instances of a dataset. The second concerns exclusion: sets of labels that do not coexist in the same instances of the dataset. These relationships are represented with a Bayesian netw…
Rice University（莱斯大学）；University of California, Berkeley（加州大学伯克利分校）
A common problem in machine learning is to rank a set of n items based on pairwise comparisons. Here ranking refers to partitioning the items into sets of pre-specified sizes according to their scores, which includes identification of the top-k items as the most prominent special case. The score of a given item is defined as the probability that it beats a randomly chosen other item. Finding an exact ranking typically requires a prohibitively large number of comparisons, but in practice, approximate rankings are often adequate. Accordingly, we study the problem of finding approximate rankings …
