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A reliable and user-friendly characterisation of nano-objects in a target material is presented here in the form of a software data analysis package for interpreting small-angle X-ray scattering (SAXS) patterns. When provided with data on…
Cosmic-ray acceleration processes in astrophysical plasmas are often investigated with fully-kinetic or hybrid kinetic numerical simulations, which enable us to describe a detailed microphysics of particle energization mechanisms. Tracing…
This paper documents package for the particle level fast simulation. The package is designed to complete the AcerMC generator framework with the easy-to-use simulation and reconstruction algorithms. The package provides, starting from list…
This study extends the use of symbolic computation in Matrix Structural Analysis (MSA) to plane (2D) trusses, building on previous work that focused on continuous beams. An open-source MATLAB program, hosted on GitHub, was developed to…
Atomistic simulations have become a powerful tool in materials research due to the extremely fine spatial and temporal resolution provided by such techniques. In order to understand the fundamental principles which govern material behavior…
Glacier modeling is crucial for quantifying the evolution of cryospheric processes. At the same time, uncertainties hamper process understanding and predictive accuracy. Here, we suggest improving glacier mass balance simulations for the…
Machine learning techniques not only offer efficient tools for modelling dynamical systems from data, but can also be employed as frontline investigative instruments for the underlying physics. Nontrivial information about the original…
Superficial white matter (SWM) has been less studied than long-range connections despite being of interest to clinical research, andfew tractography parcellation methods have been adapted to SWM. Here, we propose an efficient geometry-based…
This paper develops an R package rMultiNet to analyze multilayer network data. We provide two general frameworks from recent literature, e.g. mixture multilayer stochastic block model(MMSBM) and mixture multilayer latent space model(MMLSM)…
Rigid bodies, made of smaller composite beads, are commonly used to simulate anisotropic particles with molecular dynamics or Monte Carlo methods. To accurately represent the particle shape and to obtain smooth and realistic effective pair…
Understanding the structure and dynamics of liquids is pivotal for the study of larger spatiotemporal processes, especially in glass-forming materials at low temperatures. Density scaling, observed in many molecular systems through…
Machine learning interatomic potentials (MLIPs) have become powerful tools to extend molecular simulations beyond the limits of quantum methods, offering near-quantum accuracy at much lower computational cost. Yet, developing reliable MLIPs…
Determining atomistic structures from characterization data is one of the most common yet intricate problems in materials science. Particularly in amorphous materials, proposing structures that balance realism and agreement with experiments…
Particle agglutination assays are widely adapted immunological tests that are based on antigen-antibody interactions. Antibody-coated microscopic particles are mixed with a test sample that potentially contains the target antigen, as a…
We developed a multiscale approach (MultiSCAAL) that integrates the potential of mean force (PMF) obtained from all-atomistic molecular dynamics simulations with a knowledge-based energy function for coarse-grained molecular simulations in…
Microgels are colloidal-scale particles individually made of crosslinked polymer networks that can swell and deswell in response to external stimuli, such as changes to temperature or pH. Despite a large amount of experimental activities on…
Biological screens are plagued by false positive hits resulting from aggregation. Thus, methods to triage small colloidally aggregating molecules (SCAMs) are in high demand. Herein, we disclose a bespoke machine-learning tool to confidently…
Cryo-electron microscopy (cryo-EM) studies using single particle reconstruction are extensively used to reveal structural information on macromolecular complexes. Aiming at the highest achievable resolution, state of the art electron…
The development of high-resolution imaging methods such as electron and scanning probe microscopy and atomic probe tomography have provided a wealth of information on structure and functionalities of solids. The availability of this data in…
This article proposes a graphical model that handles mixed-type, multi-group data. The motivation for such a model originates from real-world observational data, which often contain groups of samples obtained under heterogeneous conditions…