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With machine learning being a popular topic in current computational materials science literature, creating representations for compounds has become common place. These representations are rarely compared, as evaluating their performance -…

机器学习 · 计算机科学 2023-05-26 Samantha Durdy , Michael Gaultois , Vladimir Gusev , Danushka Bollegala , Matthew J. Rosseinsky

We describe the applications of clustering and visualization tools using the so-called neutral B anomalies as an example. Clustering permits parameter space partitioning into regions that can be separated with some given measurements. It…

数据分析、统计与概率 · 物理学 2023-04-04 Ursula Laa , German Valencia

The Latent Block Model (LBM) is a prominent model-based co-clustering method, returning parametric representations of each block cluster and allowing the use of well-grounded model selection methods. The LBM, while adapted in literature to…

Virtual Diagnostic (VD) is a computational tool based on deep learning that can be used to predict a diagnostic output. VDs are especially useful in systems where measuring the output is invasive, limited, costly or runs the risk of…

加速器物理 · 物理学 2021-08-04 Owen Convery , Lewis Smith , Yarin Gal , Adi Hanuka

Clustering algorithms frequently require the number of clusters to be chosen in advance, but it is usually not clear how to do this. To tackle this challenge when clustering within sequential data, we present a method for estimating the…

机器学习 · 统计学 2024-07-29 Thomas van Vuren , Thomas Cronk , Jaron Sanders

Selecting the appropriate number of clusters is a critical step in applying clustering algorithms. To assist in this process, various cluster validity indices (CVIs) have been developed. These indices are designed to identify the optimal…

机器学习 · 统计学 2025-12-24 Nathakhun Wiroonsri , Onthada Preedasawakul

We propose a mixture of latent trait models with common slope parameters (MCLT) for model-based clustering of high-dimensional binary data, a data type for which few established methods exist. Recent work on clustering of binary data, based…

统计方法学 · 统计学 2017-10-09 Yang Tang , Ryan P. Browne , Paul D. McNicholas

Probabilistic cross-identification has been successfully applied to a number of problems in astronomy from matching simple point sources to associating stars with unknown proper motions and even radio observations with realistic morphology.…

星系天体物理 · 物理学 2017-06-30 Neil Mallinar , Tamas Budavari , Gerard Lemson

Many machine learning algorithms require precise estimates of covariance matrices. The sample covariance matrix performs poorly in high-dimensional settings, which has stimulated the development of alternative methods, the majority based on…

机器学习 · 统计学 2016-11-04 Daniel Bartz

The analysis of individual X-ray sources that appear in a crowded field can easily be compromised by the misallocation of recorded events to their originating sources. Even with a small number of sources, that nonetheless have overlapping…

天体物理仪器与方法 · 物理学 2021-07-14 Antoine D. Meyer , David A. van Dyk , Vinay L. Kashyap , Luis F. Campos , David E. Jones , Aneta Siemiginowska , Andreas Zezas

Cross-validation assesses the predictive ability of a model, allowing one to rank models accordingly. Although the nonparametric bootstrap is almost always used to assess the variability of a parameter, it can be used as the basis for…

应用统计 · 统计学 2019-09-30 James Stephens Cavenaugh

K-fold cross-validation (CV) with squared error loss is widely used for evaluating predictive models, especially when strong distributional assumptions cannot be taken. However, CV with squared error loss is not free from distributional…

统计方法学 · 统计学 2021-08-10 Assaf Rabinowicz , Saharon Rosset

Leave-one-out cross-validation (LOO-CV) is a popular method for estimating out-of-sample predictive accuracy. However, computing LOO-CV criteria can be computationally expensive due to the need to fit the model multiple times. In the…

统计计算 · 统计学 2023-09-28 Luca Silva , Giacomo Zanella

The use of a finite mixture of normal distributions in model-based clustering allows to capture non-Gaussian data clusters. However, identifying the clusters from the normal components is challenging and in general either achieved by…

统计方法学 · 统计学 2016-06-21 Gertraud Malsiner-Walli , Sylvia Frühwirth-Schnatter , Bettina Grün

We derive a new Bayesian Information Criterion (BIC) by formulating the problem of estimating the number of clusters in an observed data set as maximization of the posterior probability of the candidate models. Given that some mild…

统计理论 · 数学 2018-08-28 Freweyni K. Teklehaymanot , Michael Muma , Abdelhak M. Zoubir

In response to the need for learning tools tuned to big data analytics, the present paper introduces a framework for efficient clustering of huge sets of (possibly high-dimensional) data. Building on random sampling and consensus (RANSAC)…

机器学习 · 统计学 2016-11-17 Panagiotis A. Traganitis , Konstantinos Slavakis , Georgios B. Giannakis

A major challenge in cluster analysis is that the number of data clusters is mostly unknown and it must be estimated prior to clustering the observed data. In real-world applications, the observed data is often subject to heavy tailed noise…

机器学习 · 统计学 2020-05-06 Freweyni K. Teklehaymanot , Michael Muma , Abdelhak M. Zoubir

We propose a method for the unsupervised clustering of hyperspectral images based on spatially regularized spectral clustering with ultrametric path distances. The proposed method efficiently combines data density and geometry to…

计算机视觉与模式识别 · 计算机科学 2020-04-13 Shukun Zhang , James M. Murphy

We propose a new cross-correlation method that can recognize independent realizations of the same type of stochastic processes and can be used as a new kind of pattern recognition tool in biometrics, sensing, forensic, security and image…

数据分析、统计与概率 · 物理学 2007-05-23 Jong U. Kim , Laszlo B. Kish

Support vector clustering (SVC) is a versatile clustering technique that is able to identify clusters of arbitrary shapes by exploiting the kernel trick. However, one hurdle that restricts the application of SVC lies in its sensitivity to…

机器学习 · 计算机科学 2016-08-10 Dong Huang , Chang-Dong Wang , Jian-Huang Lai , Yun Liang , Shan Bian , Yu Chen