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Amorphous materials are coming within reach of realistic computer simulations, but new approaches are needed to fully understand their intricate atomic structures. Here, we show how machine-learning (ML)-based techniques can give new,…

When dense granular gases are continuously excited under microgravity conditions, spatial inhomogeneities of the particle number density can emerge. A significant share of particles may collect in strongly overpopulated regions, called…

Decision forests are widely used for classification and regression tasks. A lesser known property of tree-based methods is that one can construct a proximity matrix from the tree(s), and these proximity matrices are induced kernels. While…

$k$-Clustering in $\mathbb{R}^d$ (e.g., $k$-median and $k$-means) is a fundamental machine learning problem. While near-linear time approximation algorithms were known in the classical setting for a dataset with cardinality $n$, it remains…

The k-Nearest Neighbor (kNN) classification approach is conceptually simple - yet widely applied since it often performs well in practical applications. However, using a global constant k does not always provide an optimal solution, e.g.,…

This paper presents a novel quantum K-nearest neighbors (QKNN) algorithm, which offers improved performance over the classical k-NN technique by incorporating quantum computing (QC) techniques to enhance classification accuracy,…

Nearest neighbor (k-NN) graphs are widely used in machine learning and data mining applications, and our aim is to better understand what they reveal about the cluster structure of the unknown underlying distribution of points. Moreover, is…

We introduce an unsupervised clustering algorithm to improve training efficiency and accuracy in predicting energies using molecular-orbital-based machine learning (MOB-ML). This work determines clusters via the Gaussian mixture model (GMM)…

The high accuracy of detector simulation is crucial for modern particle physics experiments. However, this accuracy comes with a high computational cost, which will be exacerbated by the large datasets and complex detector upgrades…

The k Nearest Neighbors (kNN) method has received much attention in the past decades, where some theoretical bounds on its performance were identified and where practical optimizations were proposed for making it work fairly well in high…

Climate models are complicated software systems that approximate atmospheric and oceanic fluid mechanics at a coarse spatial resolution. Typical climate forecasts only explicitly resolve processes larger than 100 km and approximate any…

Kernel-based clustering algorithms have the ability to capture the non-linear structure in real world data. Among various kernel-based clustering algorithms, kernel k-means has gained popularity due to its simple iterative nature and ease…

Molecular communication (MC) is a promising paradigm for applications where traditional electromagnetic communications are impractical. However, decoding chemical signals, especially in multi-transmitter systems, remains a key challenge due…

Modeling atmospheric chemistry is complex and computationally intense. Given the recent success of Deep neural networks in digital signal processing, we propose a Neural Network Emulator for fast chemical concentration modeling. We consider…

Machine learning is now used in many areas of astrophysics, from detecting exoplanets in Kepler transit signals to removing telescope systematics. Recent work demonstrated the potential of using machine learning algorithms for atmospheric…

In a world burdened by air pollution, the integration of state-of-the-art sensor calibration techniques utilizing Quantum Computing (QC) and Machine Learning (ML) holds promise for enhancing the accuracy and efficiency of air quality…

Kernel $k$-means clustering can correctly identify and extract a far more varied collection of cluster structures than the linear $k$-means clustering algorithm. However, kernel $k$-means clustering is computationally expensive when the…

The analyses relying on 3D point clouds are an utterly complex task, often involving million of points, but also requiring computationally efficient algorithms because of many real-time applications; e.g. autonomous vehicle. However, point…

Nuclear Magnetic Resonance (NMR) chemical shifts are powerful probes of local atomic and electronic structure that can be used to resolve the structures of powdered or amorphous molecular solids. Chemical shift driven structure elucidation…

The spread of PM2.5 pollutants that endanger health is difficult to predict because it involves many atmospheric variables. These micron particles can spread rapidly from their source to residential areas, increasing the risk of respiratory…