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Gaussian Mixture Models (GMM) do not adapt well to curved and strongly nonlinear data. However, we can use Gaussians in the curvilinear coordinate systems to solve this problem. Moreover, such a solution allows for the adaptation of…

Rutherford Backscattering Spectrometry (RBS) is an important technique providing elemental information of the near surface region of samples with high accuracy and robustness. However, this technique lacks throughput by the limited rate of…

Scientific machine learning (SciML) increasingly requires models that capture multimodal conditional uncertainty arising from ill-posed inverse problems, multistability, and chaotic dynamics. While recent work has favored highly expressive…

Gaussian process regression (GPR) or kernel ridge regression is a widely used and powerful tool for nonlinear prediction. Therefore, active learning (AL) for GPR, which actively collects data labels to achieve an accurate prediction with…

We test the reproducibility of X-ray reflectometry(XRR) measurements and optimizations using an National Metrology Institute of Japan (NMIJ)/National Institute of Advanced Industrial Science and Technology (AIST) pre-standard. Based on…

The relentless pursuit of miniaturization and performance enhancement in electronic devices has led to a fundamental challenge in the field of circuit design and simulation: how to accurately account for the inherent stochastic nature of…

We explore the application of machine learning based on mixture density neural networks (MDNs) to the interior characterization of low-mass exoplanets up to 25 Earth masses constrained by mass, radius, and fluid Love number $k_2$. We create…

Quantitative structure-activity relationship (QSAR) modelling is widely employed in materials science to predict properties of interest and extract useful descriptors for measured properties. In thermal barrier coatings (TBC), QSAR can…

Nearly all model algorithms used in machine learning use two different sets of parameters: the training parameters and the meta-parameters (hyperparameters). While the training parameters are learned during the training phase, the values of…

Recent accelerated MRI reconstruction models have used Deep Neural Networks (DNNs) to reconstruct relatively high-quality images from highly undersampled k-space data, enabling much faster MRI scanning. However, these techniques sometimes…

A novel method for estimating Bayesian network (BN) parameters from data is presented which provides improved performance on test data. Previous research has shown the value of representing conditional probability distributions (CPDs) via…

For many types of machine learning algorithms, one can compute the statistically `optimal' way to select training data. In this paper, we review how optimal data selection techniques have been used with feedforward neural networks. We then…

We present our study on the reconstruction of photoelectron tracks in gas pixel detectors used for astrophysical X-ray polarimetry. Our work aims to maximize the performance of convolutional neural networks (CNNs) to predict the impact…

We present a method for pretraining a recurrent mixture density network (RMDN). We also propose a slight modification to the architecture of the RMDN-GARCH proposed by Nikolaev et al. [2012]. The pretraining method helps the RMDN avoid bad…

The characterization of nanostructured surfaces with sensitivity in the sub-nm range is of high importance for the development of current and next generation integrated electronic circuits. Modern transistor architectures for e.g. FinFETs…

Material extrusion is one of the most commonly used approaches within the additive manufacturing processes available. Despite its popularity and related technical advancements, process reliability and quality assurance remain only partially…

Materials characterization remains a significant, time-consuming undertaking. Generally speaking, spectroscopic techniques are used in conjunction with empirical and ab-initio calculations in order to elucidate structure. These experimental…

Abrasion resistance of solution polymerized styrene-butadiene rubber (SSBR) based composites is a typical and crucial property in practical applications. Previous studies show that the abrasion resistance can be calculated by the multiple…

Artificial neural network (ANN) potentials enable highly accurate atomistic simulations of complex materials at unprecedented scales. Despite their promise, training ANN potentials to represent intricate potential energy surfaces (PES) with…

Analyzing large X-ray diffraction (XRD) datasets is a key step in high-throughput mapping of the compositional phase diagrams of combinatorial materials libraries. Optimizing and automating this task can help accelerate the process of…