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The scattering of coherent X-rays from dynamically evolving systems is currently becoming experimentally feasible. The scattered beam produces a pattern of bright and dark speckles, which fluctuate almost independently in time and can be…
The mean-field theory for two-layer neural networks considers infinitely wide networks that are linearly parameterized by a probability measure over the parameter space. This nonparametric perspective has significantly advanced both the…
To model discrete sequences such as DNA, proteins, and language using diffusion, practitioners must choose between three major methods: diffusion in discrete space, Gaussian diffusion in Euclidean space, or diffusion on the simplex. Despite…
A Gaussian beam method is presented for the analysis of the energy of the high frequency solution to the mixed problem of the scalar wave equation in an open and convex subset, with initial conditions compactly supported in this set, and…
Recent advances in artificial intelligence have propelled the development of innovative computational materials modeling and design techniques. Generative deep learning models have been used for molecular representation, discovery, and…
Motivated by a condition monitoring application arising from subsea engineering we derive a novel, scalable approach to detecting anomalous mean structure in a subset of correlated multivariate time series. Given the need to analyse such…
Significant advances in biotechnology have allowed for simultaneous measurement of molecular data points across multiple genomic and transcriptomic levels from a single tumor/cancer sample. This has motivated systematic approaches to…
This work examines the conformational ensemble involved in $\beta$-hairpin folding by means of advanced molecular dynamics simulations and dimensionality reduction. A fully atomistic description of the protein and the surrounding solvent…
Rigorous quantum dynamics calculations provide essential insights into complex scattering phenomena across atomic and molecular physics, chemical reaction dynamics, and astrochemistry. However, the application of the gold-standard quantum…
Neutron and x-ray scattering experiments traditionally rely upon histogrammed data sets, which are analysed using least-squares curve fitting of multiple probability distribution components to quantify separately the various scientific…
Intermolecular interactions in protein solutions in general contain many contributions. If short-range attractions dominate, the state diagram exhibits liquid-liquid phase separation (LLPS) that is metastable with respect to…
Proteins are the basic building blocks of life. They usually perform functions by folding to a particular structure. Understanding the folding process could help the researchers to understand the functions of proteins and could also help to…
X-ray standing-wave photoemission experiments involving multilayered samples are emerging as unique probes of the buried interfaces that are ubiquitous in current device and materials research. Such data require for their analysis a…
Topological materials discovery has emerged as an important frontier in condensed matter physics. While theoretical classification frameworks have been used to identify thousands of candidate topological materials, experimental…
The progression of X-ray technology introduces diverse image styles that need to be adapted to the preferences of radiologists. To support this task, we introduce a novel deep learning-based metric that quantifies style differences of…
We review theoretical approaches, experiments and numerical simulations that have been recently proposed to investigate the folding problem in single-domain proteins. From a theoretical point of view, we emphasize the energy landscape…
X-ray scattering is a weak linear probe of matter. It is primarily sensitive to the position of electrons and their momentum distribution. Elastic X-ray scattering forms the basis of atomic structural determination while inelastic Compton…
Instead of conformation states of single residues, refined conformation states of quintuplets are proposed to reflect conformation correlation. Simple hidden Markov models combining with sliding window scores are used for predicting…
We present the first public release of our Bayesian inference tool, Bayes-X, for the analysis of X-ray observations of galaxy clusters. We illustrate the use of Bayes-X by analysing a set of four simulated clusters at z=0.2-0.9 as they…
The Landauer-Buettiker theory of mesoscopic conductors was recently extended to nanoelectromechanical systems. In this extension, the adiabatic reaction forces exerted by the electronic degrees of freedom on the mechanical modes were…