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Deep Learning (DL) algorithms hold great promise for applications in the field of computational biophysics. In fact, the vast amount of available molecular structures, as well as their notable complexity, constitutes an ideal context in…
Given a set of astrometric observations of the same object, the problem of orbit determination is to compute the orbit and to assess its uncertainty and reliability. For the next generation surveys, with much larger number density of…
Accurate structural analysis is essential to gain physical knowledge and understanding of atomic-scale processes in materials from atomistic simulations. However, traditional analysis methods often reach their limits when applied to…
We present a comprehensive review of the emerging crystal structure determination method Parameter Space Concept (PSC), which solves and refines either partial or complete crystal structures by mapping each experimental or theoretical…
In health-pollution cohort studies, accurate predictions of pollutant concentrations at new locations are needed, since the locations of fixed monitoring sites and study participants are often spatially misaligned. For multi-pollution data,…
Finding correspondences between 3D shapes is an important and long-standing problem in computer vision, graphics and beyond. A prominent challenge are partial-to-partial shape matching settings, which occur when the shapes to match are only…
For each partition of a data set into a given number of parts there is a partition such that every part is as much as possible a good model (an "algorithmic sufficient statistic") for the data in that part. Since this can be done for every…
Structure determination is key to understanding protein function at a molecular level. Whilst significant advances have been made in predicting structure and function from amino acid sequence, researchers must still rely on expensive,…
In the classical context, it is well known that, sometimes, if the search does not find its target, it is better to start the process anew again, known as resetting. The quantum counterpart of resetting also indicates speeding up the…
The ability to understand spatial-temporal patterns for crowds of people is crucial for achieving long-term autonomy of mobile robots deployed in human environments. However, traditional historical data-driven memory models are inadequate…
We introduce an approach for calculating perturbative corrections to the ring-polymer instanton approximation to tunneling splittings (RPI+PC), by computing higher-order terms in the asymptotic expansion in $\hbar$. The resulting method…
A recursive approach for shrinking coefficients of an atomic decomposition is proposed. The corresponding algorithm evolves so as to provide at each iteration a) the orthogonal projection of a signal onto a reduced subspace and b) the index…
By providing new insights into the distribution of a protein's torsion angles, recent statistical models for this data have pointed the way to more efficient methods for protein structure prediction. Most current approaches have…
Palladium is an ideal system for understanding the behavior of hydrogen in metals. In Pd, H is located both in octahedral sites and in dislocation cores, which act as nanoscale H traps and form Cottrell atmospheres. Adjacent to a…
The applications of the partial fraction decomposition in control and systems engineering are several. In this letter, we propose a new interpretation of residues in the partial fraction decomposition, which is employed for the following…
RNA secondary structure prediction is widely used to understand RNA function. Recently, there has been a shift away from the classical minimum free energy (MFE) methods to partition function-based methods that account for folding ensembles…
Let $\mathscr O$ be a set of $n$ disjoint obstacles in $\mathbb{R}^2$, $\mathscr M$ be a moving object. Let $s$ and $l$ denote the starting point and maximum path length of the moving object $\mathscr M$, respectively. Given a point $p$ in…
How, in principle, could one solve the atomic structure of a quasicrystal, modeled as a random tiling decorated by atoms, and what techniques are available to do it? One path is to solve the phase problem first, obtaining the density in a…
Detecting structural chromosomal abnormalities is crucial for accurate diagnosis and management of genetic disorders. However, collecting sufficient structural abnormality data is extremely challenging and costly in clinical practice, and…
Single image pose estimation is a fundamental problem in many vision and robotics tasks, and existing deep learning approaches suffer by not completely modeling and handling: i) uncertainty about the predictions, and ii) symmetric objects…