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We propose an adaptive quantum algorithm to prepare accurate variational time evolved wave functions. The method is based on the projected Variational Quantum Dynamics (pVQD) algorithm, that performs a global optimization with linear…

When modeling global satellite data to recover a planetary magnetic or gravitational potential field and evaluate it elsewhere, the method of choice remains their analysis in terms of spherical harmonics. When only regional data are…

Waveform-selective metasurfaces offer unprecedented control over electromagnetic waves on the basis of pulse width. However, existing circuit models fail to capture the power-dependent behaviors of these metasurfaces, thereby limiting their…

Semilocal density functionals for the exchange-correlation energy are needed for large electronic systems. The Tao-Perdew-Staroverov-Scuseria (TPSS) meta-generalized gradient approximation (meta-GGA) is semilocal and usefully accurate, but…

A framework for performing dynamic mesh adaptation with the discontinuous Galerkin method (DGM) is presented. Adaptations include modifications of the local mesh step size (h-adaptation) and the local degree of the approximating polynomials…

The Gaussian process (GP) regression model is a widely employed surrogate modeling technique for computer experiments, offering precise predictions and statistical inference for the computer simulators that generate experimental data.…

Data-driven artificial intelligence (AI) models have made significant advancements in weather forecasting, particularly in medium-range and nowcasting. However, most data-driven weather forecasting models are black-box systems that focus on…

Expensive ultrasonic anemometers are usually required to measure wind speed accurately. The aim of this work is to overcome the loss of accuracy of a low cost hot-wire anemometer caused by the changes of air temperature, by means of a…

Many traditional signal recovery approaches can behave well basing on the penalized likelihood. However, they have to meet with the difficulty in the selection of hyperparameters or tuning parameters in the penalties. In this article, we…

In wide-area measurement systems (WAMS), phasor measurement unit (PMU) measurement is prone to data missingness due to hardware failures, communication delays, and cyber-attacks. Existing data-driven methods are limited by inadaptability to…

This paper presents a classification of generator excitation waveforms using principal component analysis (PCA) and machine learning models, including logistic regression, random forest, and gradient boosting decision trees (GBDT). Building…

We study the dependence of kinetic energy densities (KED) on density-dependent variables that have been suggested in previous works on kinetic energy functionals (KEF) for orbital-free DFT (OF-DFT). We focus on the role of data distribution…

Machine-learning interatomic potentials (MLIPs) enable large-scale atomistic simulations at moderate computational cost while retaining ab initio accuracy. MLIPs trained on coupled-cluster data, particularly CCSD(T), have emerged as a…

This work studies machine learning for electron density prediction, which is fundamental for understanding chemical systems and density functional theory (DFT) simulations. To this end, we introduce the Gaussian plane-wave neural operator…

Data-driven modeling is playing an increasing role in robotics and control, yet standard learning methods typically ignore the geometric structure of nonholonomic systems. As a consequence, the learned dynamics may violate the nonholonomic…

The systematic underestimation of band gaps is one of the most fundamental challenges in semilocal density functional theory (DFT). In addition to hindering the application of DFT to predicting electronic properties, the band gap problem is…

Obtaining accurate transition state (TS) energies is a bottleneck in computational screening of complex materials and reaction networks due to the high cost of TS search methods and first-principles methods such as density functional theory…

We propose a new multi-scale molecular dynamics simulation method which can achieve high accuracy and high sampling efficiency simultaneously without aforehand knowledge of the coarse grained (CG) potential and test it for a biomolecular…

The Bayesian transformed Gaussian process (BTG) model, proposed by Kedem and Oliviera, is a fully Bayesian counterpart to the warped Gaussian process (WGP) and marginalizes out a joint prior over input warping and kernel hyperparameters.…

This study evaluates the efficacy of two machine learning (ML) techniques, namely artificial neural networks (ANN) and gene expression programming (GEP) that use data-driven modeling to predict wall pressure spectra (WPS) underneath…