17 pages, 9 figures (9 pages for the main content). To appear in NIPS 2018 proceedings. Version updated following reviewing process: correction of typo, clarification of some details, addition of two illustrations (Fig.1 and 7 in this version)
Persistence diagrams (PDs) are now routinely used to summarize the underlying topology of complex data. Despite several appealing properties, incorporating PDs in learning pipelines can be challenging because their natural geometry is not Hilbertian. Indeed, this was recently exemplified in a string of papers which show that the simple task of averaging a few PDs can be computationally prohibitive. We propose in this article a tractable framework to carry out standard tasks on PDs at scale, notably evaluating distances, estimating barycenters and performing clustering. This framework builds upon a reformulation of PD metrics as optimal transport (OT) problems. Doing so, we can exploit recent computational advances: the OT problem on a planar grid, when regularized with entropy, is convex can be solved in linear time using the Sinkhorn algorithm and convolutions. This results in scalable computations that can stream on GPUs. We demonstrate the efficiency of our approach by carrying out clustering with diagrams metrics on several thousands of PDs, a scale never seen before in the literature.
The Pennsylvania State University（宾夕法尼亚州立大学）；The Institute of Statistical Mathematics（统计数学研究所）
Persistent homology has become an important tool for extracting geometric and topological features from data, whose multi-scale features are summarized in a persistence diagram. From a statistical perspective, however, persistence diagrams are very sensitive to perturbations in the input space. In this work, we develop a framework for constructing robust persistence diagrams from superlevel filtrations of robust density estimators constructed using reproducing kernels. Using an analogue of the influence function on the space of persistence diagrams, we establish the proposed framework to be le…
Feature extraction from persistence diagrams, as a tool to enrich machine learning techniques, has received increasing attention in recent years. In this paper we explore an adaptive methodology to localize features in persistent diagrams, which are then used in learning tasks. Specifically, we investigate three algorithms, CDER, GMM and HDBSCAN, to obtain adaptive template functions/features. Said features are evaluated in three classification experiments with persistence diagrams. Namely, manifold, human shapes and protein classification. The main conclusion of our analysis is that adaptive …
Colorado State University（科罗拉多州立大学）；University of Florida（佛罗里达大学）；Northeastern University（东北大学）
Persistence diagrams are common descriptors of the topological structure of data appearing in various classification and regression tasks. They can be generalized to Radon measures supported on the birth-death plane and endowed with an optimal transport distance. Examples of such measures are expectations of probability distributions on the space of persistence diagrams. In this paper, we develop methods for approximating continuous functions on the space of Radon measures supported on the birth-death plane, as well as their utilization in supervised learning tasks. Indeed, we show that any co…
Finding an optimal parameter of a black-box function is important for searching stable material structures and finding optimal neural network structures, and Bayesian optimization algorithms are widely used for the purpose. However, most of existing Bayesian optimization algorithms can only handle vector data and cannot handle complex structured data. In this paper, we propose the topological Bayesian optimization, which can efficiently find an optimal solution from structured data using \emph{topological information}. More specifically, in order to apply Bayesian optimization to structured da…
RIKEN Center for Advanced Intelligence Project（理化学研究所高级智能项目中心）；Kyoto University（京都大学）
Algebraic topology methods have recently played an important role for statistical analysis with complicated geometric structured data such as shapes, linked twist maps, and material data. Among them, \textit{persistent homology} is a well-known tool to extract robust topological features, and outputs as \textit{persistence diagrams} (PDs). However, PDs are point multi-sets which can not be used in machine learning algorithms for vector data. To deal with it, an emerged approach is to use kernel methods, and an appropriate geometry for PDs is an important factor to measure the similarity of PDs…
Persistence diagrams are important descriptors in Topological Data Analysis. Due to the nonlinearity of the space of persistence diagrams equipped with their {\em diagram distances}, most of the recent attempts at using persistence diagrams in machine learning have been done through kernel methods, i.e., embeddings of persistence diagrams into Reproducing Kernel Hilbert Spaces, in which all computations can be performed easily. Since persistence diagrams enjoy theoretical stability guarantees for the diagram distances, the {\em metric properties} of the feature map, i.e., the relationship betw…
Persistence diagrams, the most common descriptors of Topological Data Analysis, encode topological properties of data and have already proved pivotal in many different applications of data science. However, since the (metric) space of persistence diagrams is not Hilbert, they end up being difficult inputs for most Machine Learning techniques. To address this concern, several vectorization methods have been put forward that embed persistence diagrams into either finite-dimensional Euclidean space or (implicit) infinite dimensional Hilbert space with kernels. In this work, we focus on persistenc…
Many attempts have been made in recent decades to integrate machine learning (ML) and topological data analysis. A prominent problem in applying persistent homology to ML tasks is finding a vector representation of a persistence diagram (PD), which is a summary diagram for representing topological features. From the perspective of data fitting, a stable vector representation, namely, persistence B-spline grid (PBSG), is proposed based on the efficient technique of progressive-iterative approximation for least-squares B-spline function fitting. We theoretically prove that the PBSG method is sta…
Recently many efforts have been made to incorporate persistence diagrams, one of the major tools in topological data analysis (TDA), into machine learning pipelines. To better understand the power and limitation of persistence diagrams, we carry out a range of experiments on both graph data and shape data, aiming to decouple and inspect the effects of different factors involved. To this end, we also propose the so-called \emph{permutation test} for persistence diagrams to delineate critical values and pairings of critical values. For graph classification tasks, we note that while persistence p…
Since persistence diagrams do not admit an inner product structure, a map into a Hilbert space is needed in order to use kernel methods. It is natural to ask if such maps necessarily distort the metric on persistence diagrams. We show that persistence diagrams with the bottleneck distance do not even admit a coarse embedding into a Hilbert space. As part of our proof, we show that any separable, bounded metric space isometrically embeds into the space of persistence diagrams with the bottleneck distance. As corollaries, we obtain the generalized roundness, negative type, and asymptotic dimensi…
University of Southampton（南安普顿大学）；University of Oxford（牛津大学）；Harvard University（哈佛大学）；University of Warwick（华威大学）
Persistence diagrams concisely represent the topology of a point cloud whilst having strong theoretical guarantees, but the question of how to best integrate this information into machine learning workflows remains open. In this paper we extend the ubiquitous Fuzzy c-Means (FCM) clustering algorithm to the space of persistence diagrams, enabling unsupervised learning that automatically captures the topological structure of data without the topological prior knowledge or additional processing of persistence diagrams that many other techniques require. We give theoretical convergence guarantees …
The persistence diagram is an increasingly useful tool from Topological Data Analysis, but its use alongside typical machine learning techniques requires mathematical finesse. The most success to date has come from methods that map persistence diagrams into vector spaces, in a way which maximizes the structure preserved. This process is commonly referred to as featurization. In this paper, we describe a mathematical framework for featurization called \emph{template functions}, and we show that it addresses the problem of approximating continuous functions on compact subsets of the space of per…
This work incorporates topological features via persistence diagrams to classify point cloud data arising from materials science. Persistence diagrams are multisets summarizing the connectedness and holes of given data. A new distance on the space of persistence diagrams generates relevant input features for a classification algorithm for materials science data. This distance measures the similarity of persistence diagrams using the cost of matching points and a regularization term corresponding to cardinality differences between diagrams. Establishing stability properties of this distance pro…
University of Tennessee（田纳西大学）；The University of Manchester（曼彻斯特大学）
Topological data analysis (TDA) studies the shape patterns of data. Persistent homology is a widely used method in TDA that summarizes homological features of data at multiple scales and stores them in persistence diagrams (PDs). In this paper, we propose a random persistence diagram generator (RPDG) method that generates a sequence of random PDs from the ones produced by the data. RPDG is underpinned by a model based on pairwise interacting point processes, and a reversible jump Markov chain Monte Carlo (RJ-MCMC) algorithm. A first example, which is based on a synthetic dataset, demonstrates …
High-dimensional reduction methods are powerful tools for describing the main patterns in big data. One of these methods is the topological data analysis (TDA), which modeling the shape of the data in terms of topological properties. This method specifically translates the original data into two-dimensional system, which is graphically represented via the 'persistence diagram'. The outliers points on this diagram present the data pattern, whereas the other points behave as a random noise. In order to determine which points are significant outliers, replications of the original data set are nee…
Persistence landscapes map persistence diagrams into a function space, which may often be taken to be a Banach space or even a Hilbert space. In the latter case, it is a feature map and there is an associated kernel. The main advantage of this summary is that it allows one to apply tools from statistics and machine learning. Furthermore, the mapping from persistence diagrams to persistence landscapes is stable and invertible. We introduce a weighted version of the persistence landscape and define a one-parameter family of Poisson-weighted persistence landscape kernels that may be useful for le…
University of Tennessee（田纳西大学）；University of Hawaii at Manoa（夏威夷大学马诺阿分校）
Actin cytoskeleton networks generate local topological signatures due to the natural variations in the number, size, and shape of holes of the networks. Persistent homology is a method that explores these topological properties of data and summarizes them as persistence diagrams. In this work, we analyze and classify these filament networks by transforming them into persistence diagrams whose variability is quantified via a Bayesian framework on the space of persistence diagrams. The proposed generalized Bayesian framework adopts an independent and identically distributed cluster point process…
Persistence diagrams (PDs) are the most common descriptors used to encode the topology of structured data appearing in challenging learning tasks; think e.g. of graphs, time series or point clouds sampled close to a manifold. Given random objects and the corresponding distribution of PDs, one may want to build a statistical summary-such as a mean-of these random PDs, which is however not a trivial task as the natural geometry of the space of PDs is not linear. In this article, we study two such summaries, the Expected Persistence Diagram (EPD), and its quantization. The EPD is a measure suppor…
