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Statistical moments of the intensity distributions are used as molecular descriptors. They are used as a basis for defining similarity distances between two model spectra. Parameters which carry the information derived from the comparison…

Data Analysis, Statistics and Probability · Physics 2016-09-08 Dorota Bielinska-Waz , Piotr Waz , Subhash C. Basak

Topological data analysis provides a collection of tools to encapsulate and summarize the shape of data. Currently it is mainly restricted to \emph{mapper algorithm} and \emph{persistent homology}. In this paper we introduce new…

Algebraic Topology · Mathematics 2019-01-23 Paweł Dłotko

We introduce an infinite-dimensional version of the Christoffel function, where now (i) its argument lies in a Hilbert space of functions, and (ii) its associated underlying measure is supported on a compact subset of the Hilbert space. We…

Optimization and Control · Mathematics 2024-07-03 Didier Henrion , Jean-Bernard Lasserre

We revisit the task of learning a Euclidean metric from data. We approach this problem from first principles and formulate it as a surprisingly simple optimization problem. Indeed, our formulation even admits a closed form solution. This…

Machine Learning · Statistics 2016-07-19 Pourya Habib Zadeh , Reshad Hosseini , Suvrit Sra

As researchers and practitioners of applied machine learning, we are given a set of requirements on the problem to be solved, the plausibly obtainable data, and the computational resources available. We aim to find (within those bounds)…

Machine Learning · Statistics 2018-12-05 Bronwyn Woods

First-order statistics of scattered light is described using the representation of probability density cloud which visualizes a two-dimensional distribution for complex amplitude. The geometric parameters of the cloud are studied in detail…

Instrumentation and Methods for Astrophysics · Physics 2017-08-02 Natalia Yaitskova

Topological data analysis has emerged as a powerful tool for extracting the metric, geometric and topological features underlying the data as a multi-resolution summary statistic, and has found applications in several areas where data…

Probability · Mathematics 2024-02-16 Siddharth Vishwanath , Kenji Fukumizu , Satoshi Kuriki , Bharath Sriperumbudur

We introduce a new framework to analyze shape descriptors that capture the geometric features of an ensemble of point clouds. At the core of our approach is the point of view that the data arises as sampled recordings from a metric…

Statistics Theory · Mathematics 2024-09-11 Anne van Delft , Andrew J. Blumberg

Spectral methods of moments provide a powerful tool for learning the parameters of latent variable models. Despite their theoretical appeal, the applicability of these methods to real data is still limited due to a lack of robustness to…

Machine Learning · Statistics 2018-10-18 Matteo Ruffini , Guillaume Rabusseau , Borja Balle

We present an algorithm for data-driven reachability analysis that estimates finite-horizon forward reachable sets for general nonlinear systems using level sets of a certain class of polynomials known as Christoffel functions. The level…

Systems and Control · Electrical Eng. & Systems 2021-04-29 Alex Devonport , Forest Yang , Laurent El Ghaoui , Murat Arcak

We propose a method of moments (MoM) algorithm for training large-scale implicit generative models. Moment estimation in this setting encounters two problems: it is often difficult to define the millions of moments needed to learn the model…

Machine Learning · Computer Science 2018-06-29 Suman Ravuri , Shakir Mohamed , Mihaela Rosca , Oriol Vinyals

Traditional machine learning (ML) algorithms, such as multiple regression, require human analysts to make decisions on how to treat the data. These decisions can make the model building process subjective and difficult to replicate for…

Machine Learning · Computer Science 2022-01-31 William Franz Lamberti

Statistical analysis is an important tool to distinguish systematic from chance findings. Current statistical analyses rely on distributional assumptions reflecting the structure of some underlying model, which if not met lead to problems…

Statistics Theory · Mathematics 2023-11-15 Orestis Loukas , Ho Ryun Chung

Metric magnitude is a measure of the "size" of point clouds with many desirable geometric properties. It has been adapted to various mathematical contexts and recent work suggests that it can enhance machine learning and optimization…

Machine Learning · Computer Science 2024-09-09 Rayna Andreeva , James Ward , Primoz Skraba , Jie Gao , Rik Sarkar

Moment closure methods are widely used to analyze mathematical models. They are specifically geared toward derivation of approximations of moments of stochastic models, and of similar quantities in other models. The methods possess several…

Probability · Mathematics 2017-07-12 Ingemar Nåsell

Molecular structure elucidation is a fundamental step in understanding chemical phenomena, with applications in identifying molecules in natural products, lab syntheses, forensic samples, and the interstellar medium. We consider the task of…

Machine Learning · Computer Science 2025-03-04 Austin Cheng , Alston Lo , Kin Long Kelvin Lee , Santiago Miret , Alán Aspuru-Guzik

This chapter provides a tutorial overview of first principles methods to describe the properties of matter at the ground state or equilibrium. It begins with a brief introduction to quantum and statistical mechanics for predicting the…

Computational Engineering, Finance, and Science · Computer Science 2020-10-14 Jianzhong Wu , Mengyang Gu

In this paper, we introduce a novel method for comparing 3D point clouds, a critical task in various machine learning applications. By interpreting point clouds as samples from underlying probability density functions, the statistical…

Differential Geometry · Mathematics 2024-05-09 Amit Vishwakarma , KS Subrahamanian Moosath

We use the notion of topological data analysis to compare metrics on data sets. We provide two different motivating examples for this. The first of these is a point cloud data set that has $\mathbb{R}^2$ as its ambient space, and is…

General Topology · Mathematics 2015-03-17 Scott Balchin , Etienne Pillin

Algebraic tools in statistics have recently been receiving special attention and a number of interactions between algebraic geometry and computational statistics have been rapidly developing. This paper presents another such connection,…

Probability · Mathematics 2008-05-19 Alexey Koloydenko