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The "CO adsorption puzzle", a persistent failure of utilizing generalized gradient approximations (GGA) in density functional theory to replicate CO's experimental preference for top-site adsorption on transition-metal surfaces, remains a…

Materials Science · Physics 2025-07-30 Xinyuan Liang , Renxi Liu , Mohan Chen

This paper develops methodology that provides a toolbox for routinely fitting complex models to realistic spatial point pattern data. We consider models that are based on log-Gaussian Cox processes and include local interaction in these by…

Applications · Statistics 2013-01-10 Janine B. Illian , Sigrunn H. Sørbye , Håvard Rue

In this paper, we consider the sigmoid Gaussian Hawkes process model: the baseline intensity and triggering kernel of Hawkes process are both modeled as the sigmoid transformation of random trajectories drawn from Gaussian processes (GP).…

Machine Learning · Computer Science 2019-10-30 Feng Zhou , Zhidong Li , Xuhui Fan , Yang Wang , Arcot Sowmya , Fang Chen

We develop a hybrid oscillator-qubit processor framework for quantum simulation of strongly correlated fermions and bosons that avoids the boson-to-qubit mapping overhead encountered in qubit hardware. This framework gives exact…

Gaussian processes (GPs) are ubiquitous tools for modeling and predicting continuous processes in physical and engineering sciences. This is partly due to the fact that one may employ a Gaussian process as an interpolator while facilitating…

Statistics Theory · Mathematics 2025-12-16 D. Andrew Brown , Peter Kiessler , John Nicholson

A hybrid quantum-classical algorithm is a computational scheme in which quantum circuits are used to extract information that is then processed by a classical routine to guide subsequent quantum operations. These algorithms are especially…

Quantum Physics · Physics 2025-09-03 Alon Levi , Ziv Ossi , Eliahu Cohen , Amit Te'eni

Integrating Large Language Models (LLMs) with Knowledge Graphs (KGs) results in complex systems with numerous hyperparameters that directly affect performance. While such systems are increasingly common in retrieval-augmented generation,…

Artificial Intelligence · Computer Science 2025-06-02 Vasilije Markovic , Lazar Obradovic , Laszlo Hajdu , Jovan Pavlovic

The Fermi-Hubbard model (FHM) is a simple yet rich model of strongly interacting electrons with complex dynamics and a variety of emerging quantum phases. These properties make it a compelling target for digital quantum simulation.…

Recent advancements in remote sensing technology and the increasing size of satellite constellations allows massive geophysical information to be gathered daily on a global scale by numerous platforms of different fidelity. The…

Computation · Statistics 2021-05-11 Si Cheng , Bledar A. Konomi , Jessica L. Matthews , Georgios Karagiannis , Emily L. Kang

In this work, we propose a framework that combines the approximation-theory-based multifidelity method and Gaussian-process-regression-based multifidelity method to achieve data-model convergence when stochastic simulation models and sparse…

Machine Learning · Statistics 2018-12-10 Xiu Yang , Xueyu Zhu , Jing Li

Gaussian processes (GPs) are important probabilistic tools for inference and learning in spatio-temporal modelling problems such as those in climate science and epidemiology. However, existing GP approximations do not simultaneously support…

Machine Learning · Computer Science 2021-06-21 Will Tebbutt , Arno Solin , Richard E. Turner

While stochastic geometry provides a powerful framework for the analysis of cellular networks, standard Monte Carlo simulations often suffer from slow convergence due to the stochasticity of the infinite far-field. This work introduces the…

Growing scale of recommender systems require extensive tuning to respond to market dynamics and system changes. We address the challenge of tuning a large-scale ads recommendation platform with multiple continuous parameters influencing key…

Machine Learning · Computer Science 2024-10-08 Kaushal Paneri , Michael Munje , Kailash Singh Maurya , Adith Swaminathan , Yifan Shi

Quantum embedding (QE) methods such as the Ghost Gutzwiller Approximation (gGA) offer a powerful approach to simulating strongly-correlated systems, but come with the computational bottleneck of computing the ground state of an auxiliary…

Strongly Correlated Electrons · Physics 2024-03-07 Marius S. Frank , Denis G. Artiukhin , Tsung-Han Lee , Yongxin Yao , Kipton Barros , Ove Christiansen , Nicola Lanatà

Obtaining accurate estimates of satellite drag coefficients in low Earth orbit is a crucial component in positioning and collision avoidance. Simulators can produce accurate estimates, but their computational expense is much too large for…

Computation · Statistics 2019-06-25 Furong Sun , Robert B. Gramacy , Benjamin Haaland , Earl Lawrence , Andrew Walker

Kernel ridge regression is an important nonparametric method for estimating smooth functions. We introduce a new set of conditions, under which the actual rates of convergence of the kernel ridge regression estimator under both the L_2 norm…

Statistics Theory · Mathematics 2020-01-03 Rui Tuo , Yan Wang , C. F. Jeff Wu

Numerical homogenization for mechanical multiscale modeling by means of the finite element method (FEM) is an elegant way of obtaining structure-property relations, if the behavior of the constituents of the lower scale is well understood.…

Numerical Analysis · Mathematics 2025-08-07 Nils Lange , Geralf Hütter , Bjoern Kiefer

Bayesian optimization (BO) has established itself as a leading strategy for efficiently optimizing expensive-to-evaluate functions. Existing BO methods mostly rely on Gaussian process (GP) surrogate models and are not applicable to…

Machine Learning · Computer Science 2024-01-29 Yongsheng Mei , Mahdi Imani , Tian Lan

In this work, we review several results on development and application of incoherent version of GRAPE (Gradient Ascent Pulse Engineering) approach, inGRAPE, to optimization for open quantum systems driven by both coherent and incoherent…

Quantum Physics · Physics 2024-03-28 Vadim Petruhanov , Alexander Pechen

We present a quantum algorithm to solve systems of linear equations of the form $A\mathbf{x}=\mathbf{b}$, where $A$ is a tridiagonal Toeplitz matrix and $\mathbf{b}$ results from discretizing an analytic function, with a circuit complexity…

Quantum Physics · Physics 2022-01-17 Almudena Carrera Vazquez , Ralf Hiptmair , Stefan Woerner