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We propose an unfolded accelerated projected-gradient descent procedure to estimate model and algorithmic parameters for image super-resolution and molecule localization problems in image microscopy. The variational lower-level constraint…
The spectral function for finite nuclei is computed within the framework of the Local Density Approximation, starting from nuclear matter spectral functions obtained with a realistic nucleon-nucleon interaction. The spectral function is…
In recent work we have shown how an accurate reduced model can be utilized to perform mesh refinement in random space. That work relied on the explicit knowledge of an accurate reduced model which is used to monitor the transfer of activity…
A method for adaptive model order reduction for nonsmooth discrete element simulation is developed and analysed in numerical experiments. Regions of the granular media that collectively move as rigid bodies are substituted with rigid bodies…
Calculating by analytical theory the deformation of finite-sized elastic bodies in response to internally applied forces is a challenge. Here, we derive explicit analytical expressions for the amplitudes of modes of surface deformation of a…
Atom interferometers are sensitive to a wide range of forces by encoding their signals in interference patterns of matter waves. To estimate the magnitude of these forces, the underlying phase shifts they imprint on the atoms must be…
Analyzing atomically resolved images is a time-consuming process requiring solid experience and substantial human intervention. In addition, the acquired images contain a large amount of information such as crystal structure, presence and…
Modeling the energy and forces of atomic systems is a fundamental problem in computational chemistry with the potential to help address many of the world's most pressing problems, including those related to energy scarcity and climate…
Accurate description of deformed atomic nuclei by the orbital-free density functional theory has been a longstanding textbook challenge, due to the difficulty in accounting for the intricate quantum shell effects that are present in such…
We consider the problem of recovering the three-dimensional atomic structure of a flexible macromolecule from a heterogeneous cryo-EM dataset. The dataset contains noisy tomographic projections of the electrostatic potential of the…
Model calculations of nuclear properties are peformed using quantum computing algorithms on simulated and real quantum computers. The models are a realistic calculation of deuteron binding based on effective field theory, and a simplified…
Computer simulation models are widely used to study complex physical systems. A related fundamental topic is the inverse problem, also called calibration, which aims at learning about the values of parameters in the model based on…
We propose an algorithm for the computational homogenization of locally periodic hyperelastic structures undergoing large deformations due to external quasi-static loading. The algorithm performs clustering of macroscopic deformations into…
Lipid vesicles appear ubiquitously in biological systems. Understanding how the mechanical and intermolecular interations deform vesicle membrane is a fundamental question in biophysics. In this article we developed a fast algorithm to…
Deep cosmic microwave background polarization experiments allow a very precise internal reconstruction of the gravitational lensing signal in pricinple. For this aim, likelihood-based or Bayesian methods are typically necessary, where very…
In this review we present an overview of the current atom probe tomography spatial data reconstruction paradigm, and explore some of potential routes to improve the current methodology in order to yield a more accurate representation of…
Statistical learning algorithms are finding more and more applications in science and technology. Atomic-scale modeling is no exception, with machine learning becoming commonplace as a tool to predict energy, forces and properties of…
We give exact formulae for a wide family of complexity measures that capture the organization of hidden nonlinear processes. The spectral decomposition of operator-valued functions leads to closed-form expressions involving the full…
The advent of high-resolution electron and scanning probe microscopy imaging has opened the floodgates for acquiring atomically resolved images of bulk materials, 2D materials, and surfaces. This plethora of data contains an immense volume…
In a world made of atoms, the computer simulation of molecular systems, such as proteins in water, plays an enormous role in science. Software packages that perform these computations have been developed for decades. In molecular…