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Vibrational spectroscopy is a cornerstone technique for molecular characterization and offers an ideal target for the computational investigation of molecular materials. Building on previous comprehensive assessments of efficient methods…

We build upon probabilistic models for Boolean Matrix and Boolean Tensor factorisation that have recently been shown to solve these problems with unprecedented accuracy and to enable posterior inference to scale to Billions of observation.…

Machine Learning · Statistics 2019-07-02 Tammo Rukat , Christopher Yau

We introduce the Hierarchically Interacting Particle Neural Network (HIP-NN) to model molecular properties from datasets of quantum calculations. Inspired by a many-body expansion, HIP-NN decomposes properties, such as energy, as a sum over…

Machine Learning · Statistics 2018-04-04 Nicholas Lubbers , Justin S. Smith , Kipton Barros

In this paper we propose a new methodology for solving a discrete time stochastic Markovian control problem under model uncertainty. By utilizing the Dirichlet process, we model the unknown distribution of the underlying stochastic process…

Optimization and Control · Mathematics 2022-03-29 Tao Chen , Jiyoun Myung

Spectral residual methods are powerful tools for solving nonlinear systems of equations without derivatives. In a recent paper, it was shown that an acceleration technique based on the Sequential Secant Method can greatly improve its…

Numerical Analysis · Mathematics 2021-04-29 Ernesto G. Birgin , John L. Gardenghi , Diaulas S. Marcondes , José M. Martínez

We consider the estimation of Dirichlet Process Mixture Models (DPMMs) in distributed environments, where data are distributed across multiple computing nodes. A key advantage of Bayesian nonparametric models such as DPMMs is that they…

Machine Learning · Statistics 2017-09-20 Ruohui Wang , Dahua Lin

Inference in extreme value theory relies on a limited number of extreme observations, making estimation challenging. To address this limitation, we propose a non-parametric simulation scheme, the multivariate extreme events spectral…

Methodology · Statistics 2026-04-13 Nisrine Madhar , Juliette Legrand , Maud Thomas

In this paper, we showed that the no-arbitrage condition holds if the market follows the mixture of the geometric Brownian motion (GBM). The mixture of GBM can incorporate heavy-tail behavior of the market. It automatically leads us to…

Methodology · Statistics 2018-05-02 Sourish Das , Aritra Halder , Ananya Lahiri , Dipak K Dey

A nonparametric approach to the modeling of social networks using degree-corrected stochastic blockmodels is proposed. The model for static network consists of a stochastic blockmodel using a probit regression formulation and popularity…

Applications · Statistics 2019-08-27 Linda S. L. Tan , Maria De Iorio

We introduce HP, an implementation of density-functional perturbation theory, designed to compute Hubbard parameters (on-site $U$ and inter-site $V$) in the framework of DFT+$U$ and DFT+$U$+$V$. The code does not require the use of…

Materials Science · Physics 2022-07-11 Iurii Timrov , Nicola Marzari , Matteo Cococcioni

We propose Dirichlet Process mixtures of Generalized Linear Models (DP-GLM), a new method of nonparametric regression that accommodates continuous and categorical inputs, and responses that can be modeled by a generalized linear model. We…

Machine Learning · Statistics 2010-07-16 Lauren A. Hannah , David M. Blei , Warren B. Powell

We establish a connection between quantum mechanics and computation, revealing fundamental limitations for algorithms computing spectra, especially in non-Hermitian settings. Introducing the concept of locally trivial pseudospectra (LTP),…

Quantum Physics · Physics 2025-12-01 Catherine Drysdale , Matthew Colbrook , Michael T. M. Woodley

Mixing phenomena in hyperspectral images depend on a variety of factors such as the resolution of observation devices, the properties of materials, and how these materials interact with incident light in the scene. Different parametric and…

Computer Vision and Pattern Recognition · Computer Science 2017-11-27 Tales Imbiriba , José Carlos Moreira Bermudez , Cédric Richard , Jean-Yves Tourneret

Hyperparameter optimization is both a practical issue and an interesting theoretical problem in training of deep architectures. Despite many recent advances the most commonly used methods almost universally involve training multiple and…

Machine Learning · Computer Science 2019-09-10 Vlad Pushkarov , Jonathan Efroni , Mykola Maksymenko , Maciej Koch-Janusz

We demonstrate an application of the spectral method as a numerical approximation for solving Hyperbolic PDEs. In this method a finite basis is used for approximating the solutions. In particular, we demonstrate a set of such solutions for…

Mathematical Physics · Physics 2008-11-26 P. Pedram , M. Mirzaei , S. S. Gousheh

Indian Buffet Process based models are an elegant way for discovering underlying features within a data set, but inference in such models can be slow. Inferring underlying features using Markov chain Monte Carlo either relies on an…

Machine Learning · Statistics 2017-03-13 Michael M. Zhang , Avinava Dubey , Sinead A. Williamson

Stereo matching is the key step in estimating depth from two or more images. Recently, some tree-based non-local stereo matching methods have been proposed, which achieved state-of-the-art performance. The algorithms employed some tree…

Computer Vision and Pattern Recognition · Computer Science 2015-09-29 Xuan Luo , Xuejiao Bai , Shuo Li , Hongtao Lu , Sei-ichiro Kamata

Hidden Markov Models (HMMs) are fundamental for modeling sequential data, yet learning their parameters from observations remains challenging. Classical methods like the Baum-Welch algorithm are computationally intensive and prone to local…

Machine Learning · Computer Science 2026-04-27 Reginald Zhiyan Chen , Heng-Sheng Chang , Prashant G. Mehta

We present a novel approach for learning an HMM whose outputs are distributed according to a parametric family. This is done by {\em decoupling} the learning task into two steps: first estimating the output parameters, and then estimating…

Machine Learning · Computer Science 2013-02-26 Aryeh Kontorovich , Boaz Nadler , Roi Weiss

This paper is concerned with the online estimation of a nonlinear dynamic system from a series of noisy measurements. The focus is on cases wherein outliers are present in-between normal noises. We assume that the outliers follow an unknown…

Computation · Statistics 2019-05-14 Bin Liu