Related papers: Predicting solution scattering patterns with expli…
The concept of the surface of a protein in solution, as well of the interface between protein and 'bulk solution', is introduced. The experimental technique of small angle X-ray and neutron scattering is introduced and described briefly.…
The accurate prediction of solvation free energy is of significant importance as it governs the behavior of solutes in solution. In this work, we apply a variety of machine learning techniques to predict and analyze the alchemical free…
Quasi-elastic neutron scattering (QENS) probes atomic and molecular motion on length and time scales central to catalysis, energy materials, and gas adsorption. However, conventional analytical fitting of QENS spectra often fails to…
Inelastic x-ray scattering (IXS) now a widely used technique for studying the dynamics of electrons in condensed matter. We previously posed a solution to the phase problem for IXS [P. Abbamonte, et. al., Phys. Rev. Lett. {\bf 92}, 237401…
This work proposes a semantic segmentation network that produces high-quality uncertainty estimates in a single forward pass. We exploit general representations from foundation models and unlabelled datasets through a Masked Image Modeling…
Ladder polymers, known for their rigid, ladder-like structures, exhibit exceptional thermal stability and mechanical strength, positioning them as candidates for advanced applications. However, accurately determining their structure from…
SNS is a MATLAB-based software library written to aid in the design and analysis of receiver architectures. It uses electrical scattering matrices and noise wave vectors to describe receiver architectures of arbitrary topology and…
Adoption of renewable energy is essential to address the challenge of climate change, but that necessitates energy storage technologies. Lithium-ion batteries, the most ubiquitous solution, are insufficient for large-scale applications, so…
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…
Understanding how laser pulses compress solids into high-energy-density states requires diagnostics that simultaneously resolve macroscopic geometry and nanometer-scale structure. Here we present a combined X-ray imaging (XRM) and…
Feedback driven massive outflows play a crucial role in galaxy evolution by regulating star formation and influencing the dynamics of surrounding media. Extracting outflow properties from spectral lines is a notoriously difficult process…
Direct numerical simulations (DNS) are accurate but computationally expensive for predicting materials evolution across timescales, due to the complexity of the underlying evolution equations, the nature of multiscale spatio-temporal…
Structural analyses are an integral part of computational research on nucleation and supercooled water, whose accuracy and efficiency can impact the validity and feasibility of such studies. The underlying molecular mechanisms of these…
Data correction is probably the least favourite activity amongst users experimenting with small-angle X-ray scattering (SAXS): if it is not done sufficiently well, this may become evident during the data analysis stage, necessitating the…
Small-angle scattering (SAS) intensities observed experimentally are often characterized by the presence of successive power-law regimes with various scattering exponents whose values vary from -4 to -1. This usually indicates multiple…
Sparse autoencoders (SAEs) are a promising technique for decomposing language model activations into interpretable linear features. However, current SAEs fall short of completely explaining model performance, resulting in "dark matter":…
Measuring scattered light is central to many laser-based gas diagnostic techniques, e.g., coherent anti-Stokes Raman spectroscopy (CARS) and filtered Rayleigh scattering (FRS). To produce quantitative measurements with such techniques, a…
The structure of model gluten protein gels prepared in ethanol/water is investigated by small angle X-ray (SAXS) and neutrons (SANS) scattering. We show that gluten gels display radically different SAXS and SANS profiles when the solvent is…
The design of moderators and cold sources of neutrons is a key point in research-reactor physics, requiring extensive knowledge of the scattering properties of very important light molecular liquids such as methane, hydrogen and their…
A version of scattering theory that was developed many years ago to treat nuclear scattering processes, has provided a powerful tool to study universality in scattering processes involving open quantum systems with underlying classically…