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This paper addresses the problem of active learning of a multi-output Gaussian process (MOGP) model representing multiple types of coexisting correlated environmental phenomena. In contrast to existing works, our active learning problem…
The problem of radiation by the charged particles of the intergalactic medium (IGM) when a passing gravitational wave (GW) accelerate them is investigated. The largest acceleration (taking a charge from rest to a maximum speed which remains…
With advances in scientific computing and mathematical modeling, complex scientific phenomena such as galaxy formations and rocket propulsion can now be reliably simulated. Such simulations can however be very time-intensive, requiring…
A grid-based real-space implementation of the Projector Augmented Wave (PAW) method of P. E. Blochl [Phys. Rev. B 50, 17953 (1994)] for Density Functional Theory (DFT) calculations is presented. The use of uniform 3D real-space grids for…
Using an eikonal analysis, we simultaneously fit a QCD-inspired parameterization of all accelerator data on forward proton-proton and antiproton-proton scattering amplitudes, together with cosmic ray data (using Glauber theory), to predict…
We investigate truncation schemes to reduce the computational cost of calculating correlations by the generator coordinate method based on mean-field wave functions. As our test nuclei, we take examples for which accurate calculations are…
We develop a formalism that allows one to systematically calculate the WIMP annihilation rate into gamma rays whose energy far exceeds the weak scale. A factorization theorem is presented which separates the radiative corrections stemming…
We consider the problem of calibrating an imperfect computer model using experimental data. To compensate the misspecification of the computer model and make more accurate predictions, a discrepancy function is often included and modeled…
Material characterization in nano-mechanical tests requires precise interatomic potentials for the computation of atomic energies and forces with near-quantum accuracy. For such purposes, we develop a robust neural-network interatomic…
The $GW$ approximation is a well-established method for calculating ionization potentials and electron affinities in solids and molecules. For numerous years, obtaining self-consistent $GW$ total energies in solids has been a challenging…
Cardiac cells exhibit variability in the shape and duration of their action potentials in space within a single individual. To create a mathematical model of cardiac action potentials (AP) which captures this spatial variability and also…
In geostatistical problems with massive sample size, Gaussian processes can be approximated using sparse directed acyclic graphs to achieve scalable $O(n)$ computational complexity. In these models, data at each location are typically…
The purpose of this short contribution is to report on the development of a Spectral Neighbor Analysis Potential (SNAP) for tungsten. We have focused on the characterization of elastic and defect properties of the pure material in order to…
The search for new materials, based on computational screening, relies on methods that accurately predict, in an automatic manner, total energy, atomic-scale geometries, and other fundamental characteristics of materials. Many…
In principle, the Luttinger-Ward Green's function formalism allows one to compute simultaneously the total energy and the quasiparticle band structure of a many-body electronic system from first principles. We present approximate and exact…
Extended defects such as dislocation networks and general grain boundaries are ubiquitous in metals, and accurately modeling these extensive defects is crucial for understanding their deformation mechanisms. Existing machine learning…
Understanding and accurately predicting hydrogen diffusion in materials is challenging due to the complex interactions between hydrogen defects and the crystal lattice. These interactions span large length and time scales, making them…
This paper addresses the adaptive radar target detection problem in the presence of Gaussian interference with unknown statistical properties. To this end, the problem is first formulated as a binary hypothesis test, and then we derive a…
For materials which are incorrectly predicted by density functional theory to be metallic, an iterative procedure must be adopted in order to perform GW calculations. In this paper we test two iterative schemes based on the quasi-particle…
The computational efficiency of approximate Bayesian computation (ABC) has been improved by using surrogate models such as Gaussian processes (GP). In one such promising framework the discrepancy between the simulated and observed data is…