25 papers · ranked by Valyu relevance
S. Wade
Bayesian cluster analysis offers substantial benefits over algorithmic approaches by providing not only point estimates but also uncertainty in the clustering structure and patterns within each cluster. An overview of Bayesian cluster analysis is provided, including both model-based and loss-based approaches, along…
Riccardo Rastelli, Nial Friel
In cluster analysis interest lies in probabilistically capturing partitions of individuals, items or observations into groups, such that those belonging to the same group share similar attributes or relational profiles. Bayesian posterior samples for the latent allocation variables can be effectively obtained in a wide…
Lori A. Dalton, Marco E. Benalcázar, Edward R. Dougherty, Frank Emmert-Streib
Classical clustering algorithms typically either lack an underlying probability framework to make them predictive or focus on parameter estimation rather than defining and minimizing a notion of error. Recent work addresses these issues by developing a probabilistic framework based on the theory of random labeled point…
David Buch, Miheer Dewaskar, David B. Dunson
Broadly, the goal when clustering data is to separate observations into meaningful subgroups. The rich variety of methods for clustering reflects the fact that the relevant notion of meaningful clusters varies across applications. The classical Bayesian approach clusters observations by their association with…
Alexander Mozeika, A C C Coolen
We show that model-based Bayesian clustering, the probabilistically most systematic approach to the partitioning of data, can be mapped into a statistical physics problem for a gas of particles, and as a result becomes amenable to a detailed quantitative analysis. A central role in the resulting statistical physics…
Leo L Duan, David B Dunson
Model-based clustering is widely used in a variety of application areas. However, fundamental concerns remain about robustness. In particular, results can be sensitive to the choice of kernel representing the within-cluster data density. Leveraging on properties of pairwise differences between data points, we propose a…
Federico Maria Quetti, Silvia Figini, Elena Ballante
Bayesian Bagged Clustering (BBC) algorithm Authors: ['Federico Maria Quetti' 'Silvia Figini' 'Elena Ballante'] Our approach is organized in two steps: k-means clustering is used for prior elicitation, then proper Bayesian bootstrap is applied as resampling method in an ensemble clustering approach. Results are analyzed…
Guillaume Marrelec, Arnaud Messé, Pierre Bellec, Magnus Rattray
The use of mutual information as a similarity measure in agglomerative hierarchical clustering (AHC) raises an important issue: some correction needs to be applied for the dimensionality of variables. In this work, we formulate the decision of merging dependent multivariate normal variables in an AHC procedure as a…
Stephen Coleman, Paul D.W. Kirk, Chris Wallace
Cluster analysis is an integral part of precision medicine and systems biology, used to define groups of patients or biomolecules. However, problems such as choosing the number of clusters and issues with high dimensional data arise consistently. An ensemble approach, such as consensus clustering, can overcome some of…
Charles W. Harrison, Qing He, Hsin-Hsiung Huang, George C. Tseng
A prior for Bayesian nonparametric clustering called the Table Invitation Prior (TIP) is used to cluster gene expression data. TIP uses information concerning the pairwise distances between subjects (e.g., gene expression samples) and automatically estimates the number of clusters. TIP’s hyperparameters are estimated…
Gerry Tonkin-Hill, John A. Lees, Stephen D. Bentley, Simon D.W. Frost + 1 more
We present fastbaps, a fast solution to the genetic clustering problem. Fastbaps rapidly identifies an approximate fit to a Dirichlet Process Mixture model (DPM) for clustering multilocus genotype data. Our efficient model-based clustering approach is able to cluster datasets 10-100 times larger than the existing…
Zhenke Wu, Livia Casciola-Rosen, Antony Rosen, Scott L. Zeger
This paper presents a model-based method for clustering multivariate binary observations that incorporates constraints consistent with the scientific context. The approach is motivated by the precision medicine problem of identifying autoimmune disease patient subsets who may require different treatments. We start with…
Tapesh Santra
In many real life problems, objects are described by large number of binary features. For instance, documents are characterized by presence or absence of certain keywords; cancer patients are characterized by presence or absence of certain mutations etc. In such cases, grouping together similar objects/profiles based…
Leo L. Duan, David B. Dunson
Model-based clustering is widely-used in a variety of application areas. However, fundamental concerns remain about robustness. In particular, results can be sensitive to the choice of kernel representing the within-cluster data density. Leveraging on properties of pairwise differences between data points, we propose a…
Mina Mirshahi, Vahid Partovi-Nia, Masoud Asgharian
Shape is an important phenotype of living species that contain different environmental and genetic information. Clustering living cells using their shape information can provide a preliminary guide to their functionality and evolution. Hierarchical clustering and dendrograms, as a visualization tool for hierarchical…
Guillaume Marrelec, Arnaud Messé, Pierre Bellec
The use of mutual information as a similarity measure in agglomerative hierarchical clustering (AHC) raises an important issue: some correction needs to be applied for the dimensionality of variables. In this work, we formulate the decision of merging dependent multivariate normal variables in an AHC procedure as a…
Shahin Boluki, Siamak Zamani Dadaneh, Xiaoning Qian, Edward R. Dougherty
'Edward R. Dougherty'] Background Missing values frequently arise in modern biomedical studies due to various reasons, including missing tests or complex profiling technologies for different omics measurements. Missing values can complicate the application of clustering algorithms, whose goals are to group points based…
Authors not listed
Solving optimization problems, especially for nonlinear and constrained systems, is a challenge. Decades of specialized algorithms have been developed for general and special cases of root finding, minimization (including constraints), for parameter estimation, and mapping connected spaces. These approaches typically…
Andrei Ciuparu, Raul C. Mureșan
We introduce Gradient-k, an upgrade of the k-means algorithm that improves clustering accuracy and reduces the number of iterations required for convergence. This is achieved by correcting the distance used in the k-means algorithm by a factor based on the angle between the density gradient and the direction to the…
Chenxi Sui, Ziyang Jiang, Genesis Higueros, David Carlson + 1 more
High-performance batteries are poised for electrification of vehicles and therefore mitigate greenhouse gas emissions, which, in turn, promote a sustainable future. However, the design of optimized batteries is challenging due to the nonlinear governing physics and electrochemistry. Recent advancements have…
Authors not listed
The screening of chemical libraries is an essential starting point in the drug discovery process. While some researchers desire a more thorough screening of drug targets against a narrower scope of molecules, it is not uncommon for diverse screening sets to be favored during early stages of drug discovery. However, a…
Joao C. Marques, Michael B. Orger
How to partition a data set into a set of distinct clusters is a ubiquitous and challenging problem. The fact that data sets vary widely in features such as cluster shape, cluster number, density distribution, background noise, outliers and degree of overlap, makes it difficult to find a single algorithm that can be…
Authors not listed
The analysis of nonadiabatic molecular dynamics (NAMD) data presents significant challenges due to its high dimensionality and complexity. To address these issues, we introduce ULaMDyn, a Python-based, open-source package designed to automate the unsupervised analysis of large datasets generated by NAMD simulations.…
Mary Pitman, David Hahn, Gary Tresadern, David Mobley
Drug discovery is accelerated with computational methods such as alchemical simulations to estimate ligand affinities. In particular, relative binding free energy (RBFE) simulations are beneficial for lead optimization. To use RBFE simulations to compare prospective ligands in silico, researchers first plan the…
Authors not listed
Recent advances in artificial intelligence have significantly improved spectral data analysis. In this study, we used unsupervised machine learning to classify chemical compounds based on infrared (IR) spectral images, without relying on prior chemical knowledge. The potential of machine learning for chemical…