Related papers: Complex-valued K-means clustering of interpolative…

Ab initio molecular dynamics (AIMD) based on density functional theory (DFT) has become a workhorse for studying the structure, dynamics, and reactions in condensed matter systems. Currently, AIMD simulations are primarily carried out at…

We propose a hybrid method for accurately estimating the score function, i.e., the gradient of the log steady-state density, using a Gaussian Mixture Model (GMM) in conjunction with a bisecting K-means clustering step. Our approach, which…

Finding the number of meaningful clusters in an unlabeled dataset is important in many applications. Regularized k-means algorithm is a possible approach frequently used to find the correct number of distinct clusters in datasets. The most…

This paper introduces k-splits, an improved hierarchical algorithm based on k-means to cluster data without prior knowledge of the number of clusters. K-splits starts from a small number of clusters and uses the most significant data…

A novel combination of two widely-used clustering algorithms is proposed here for the detection and reduction of high data density regions. The Density Based Spatial Clustering of Applications with Noise (DBSCAN) algorithm is used for the…

In this article, we present an interpolative separable density fitting (ISDF) based algorithm to calculate exact exchange in periodic mean field calculations. In the past, decomposing the two-electron integrals into tensor hypercontraction…

Multi-model fitting has been extensively studied from the random sampling and clustering perspectives. Most assume that only a single type/class of model is present and their generalizations to fitting multiple types of models/structures…

We introduce a practical hybrid approach that combines orbital-free density functional theory (DFT) with Kohn-Sham DFT for speeding up first-principles molecular dynamics simulations. Equilibrated ionic configurations are generated using…

Many measurement modalities which perform imaging by probing an object pixel-by-pixel, such as via Photoacoustic Microscopy, produce a multi-dimensional feature (typically a time-domain signal) at each pixel. In principle, the many degrees…

In many applications of X-ray computed tomography, an unsupervised segmentation of the reconstructed 3D volumes forms an important step in the image processing chain for further investigation of the digitized object. Therefore, the goal is…

K-means is a popular clustering algorithm with significant applications in numerous scientific and engineering areas. One drawback of K-means is its inability to identify non-linearly separable clusters, which may lead to inaccurate…

The high cost associated with the evaluation of Hartree-Fock exchange (HFX) makes hybrid functionals computationally challenging for large systems. In this work, we present an efficient way to accelerate HFX calculations with numerical…

Bayesian models offer great flexibility for clustering applications---Bayesian nonparametrics can be used for modeling infinite mixtures, and hierarchical Bayesian models can be utilized for sharing clusters across multiple data sets. For…

The use of distributed optimization in machine learning can be motivated either by the resulting preservation of privacy or the increase in computational efficiency. On the one hand, training data might be stored across multiple devices.…

K-means is a classical clustering algorithm with wide applications. However, soft K-means, or fuzzy c-means at m=1, remains unsolved since 1981. To address this challenging open problem, we propose a novel clustering model, i.e.…

Compactness in deep learning can be critical to a model's viability in low-resource applications, and a common approach to extreme model compression is quantization. We consider Iterative Product Quantization (iPQ) with Quant-Noise to be…

We present a clustering- and demotion-based algorithm called Kmeans-FOLD to induce nonmonotonic logic programs from positive and negative examples. Our algorithm improves upon-and is inspired by-the FOLD algorithm. The FOLD algorithm itself…

Context. K-means is a clustering algorithm that has been used to classify large datasets in astronomical databases. It is an unsupervised method, able to cope very different types of problems. Aims. We check whether a variant of the…

Given a dataset and an existing clustering as input, alternative clustering aims to find an alternative partition. One of the state-of-the-art approaches is Kernel Dimension Alternative Clustering (KDAC). We propose a novel Iterative…

We introduce an advanced, swift pattern recognition strategy for various multiple robotics during curve negotiation. This method, leveraging a sophisticated k-means clustering-enhanced Support Vector Machine algorithm, distinctly…