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The optimization of atomic structures plays a pivotal role in understanding and designing materials with desired properties. However, conventional computational methods often struggle with the formidable task of navigating the vast…

Materials Science · Physics 2024-11-19 Peder Lyngby , Casper Larsen , Karsten Wedel Jacobsen

Deep learning techniques play an increasingly important role in industrial and research environments due to their outstanding results. However, the large number of hyper-parameters to be set may lead to errors if they are set manually. The…

Machine Learning · Computer Science 2020-06-04 Michele Fraccaroli , Evelina Lamma , Fabrizio Riguzzi

The performance of many machine learning models depends on their hyper-parameter settings. Bayesian Optimization has become a successful tool for hyper-parameter optimization of machine learning algorithms, which aims to identify optimal…

Machine Learning · Computer Science 2020-08-04 Lidan Wang , Franck Dernoncourt , Trung Bui

Ptychography, a special case of the phase retrieval problem, is a popular method in modern imaging. Its measurements are based on the shifts of a locally supported window function. In general, direct recovery of an object from such…

Numerical Analysis · Mathematics 2020-10-28 Anton Forstner , Felix Krahmer , Oleh Melnyk , Nada Sissouno

The process of calibrating computer models of natural phenomena is essential for applications in the physical sciences, where plenty of domain knowledge can be embedded into simulations and then calibrated against real observations. Current…

Machine Learning · Computer Science 2025-01-20 Rafael Oliveira , Dino Sejdinovic , David Howard , Edwin V. Bonilla

Phase estimation protocols provide a fundamental benchmark for the field of quantum metrology. The latter represents one of the most relevant applications of quantum theory, potentially enabling the capability of measuring unknown physical…

In this thesis, I explore the possibilities of conducting Bayesian optimization techniques in high dimensional domains. Although high dimensional domains can be defined to be between hundreds and thousands of dimensions, we will primarily…

Machine Learning · Computer Science 2020-10-09 David Yenicelik

Inferring viscoelasticity parameters is a key challenge that often leads to non-unique solutions when fitting rheological data. In this context, we propose a machine learning approach that utilizes Bayesian optimization for parameter…

Soft Condensed Matter · Physics 2025-02-27 Isaac Y. Miranda-Valdez , Tero Mäkinen , Juha Koivisto , Mikko J. Alava

Particle accelerators are invaluable discovery engines in the chemical, biological and physical sciences. Characterization of the accelerated beam response to accelerator input parameters is of-ten the first step when conducting…

Most machine learning methods require careful selection of hyper-parameters in order to train a high performing model with good generalization abilities. Hence, several automatic selection algorithms have been introduced to overcome tedious…

Machine Learning · Computer Science 2020-01-17 Raju Ram , Sabine Müller , Franz-Josef Pfreundt , Nicolas R. Gauger , Janis Keuper

Bayesian optimization works effectively optimizing parameters in black-box problems. However, this method did not work for high-dimensional parameters in limited trials. Parameters can be efficiently explored by nonlinearly embedding them…

Machine Learning · Computer Science 2022-06-14 Shoki Miyagawa , Atsuyoshi Yano , Naoko Sawada , Isamu Ogawa

This work considers finding optimal positions for the electrodes within the Bayesian paradigm based on available prior information on the conductivity; the aim is to place the electrodes so that the posterior density of the (discretized)…

Optimization and Control · Mathematics 2014-09-11 Nuutti Hyvönen , Aku Seppänen , Stratos Staboulis

Machine Learning algorithms, such as Boosted Decisions Trees and Deep Neural Network, are widely used in High-Energy-Physics. The aim of this study is to apply Bayesian Optimization to tune the hyperparameters used in a machine learning…

Data Analysis, Statistics and Probability · Physics 2019-11-12 Oriel Kiss

Experimental (design) optimization is a key driver in designing and discovering new products and processes. Bayesian Optimization (BO) is an effective tool for optimizing expensive and black-box experimental design processes. While Bayesian…

Machine Learning · Computer Science 2024-02-28 Arun Kumar A , Alistair Shilton , Sunil Gupta , Santu Rana , Stewart Greenhill , Svetha Venkatesh

In this paper we present a new fast and accurate method for Radial Basis Function (RBF) approximation, including interpolation as a special case, which enables us to effectively find the optimal value of the RBF shape parameter. In…

Numerical Analysis · Mathematics 2023-11-09 Roberto Cavoretto , Alessandra De Rossi , Sandro Lancellotti

Scanning transmission electron microscopy is a common tool used to study the atomic structure of materials. It is an inherently multimodal tool allowing for the simultaneous acquisition of multiple information channels. Despite its…

Essential to various practical applications of lithium-ion batteries is the availability of accurate equivalent circuit models. This paper presents a new coupled electro-thermal model for batteries and studies how to extract it from data.…

Systems and Control · Electrical Eng. & Systems 2024-08-21 Hao Tu , Xinfan Lin , Yebin Wang , Huazhen Fang

Quantitative high-resolution transmission electron microscopy (HRTEM) provides an indispensable means to understand the structure-property relationships of a material in atomic dimensions. Successful quantification requires reliable…

Computational Physics · Physics 2026-03-27 Xiankang Tang , Yixuan Zhang , Juri Barthel , Chun-Lin Jia , Rafal E. Dunin-Borkowski , Hongbin Zhang , Lei Jin

High precision measurements are essential to solve major scientific and technological challenges, from gravitational wave detection to healthcare diagnostics. Quantum sensing delivers greater precision, but an in-depth optimisation of…

In this paper, we employ Bayesian optimization to concurrently explore the optimal values for both the shape parameter and the radius in the partition of unity interpolation using radial basis functions. Bayesian optimization is a…

Numerical Analysis · Mathematics 2023-11-09 Roberto Cavoretto , Alessandra De Rossi , Sandro Lancellotti , Federico Romaniello