Related papers: Highly Flexible and Modular Simulation Framework f…
Combined-resolution simulations are an effective way to study molecular properties across a range of length- and time-scales. These simulations can benefit from adaptive boundaries that allow the high-resolution region to adapt (change size…
Cosmological parameter estimation is entering a new era. Large collaborations need to coordinate high-stakes analyses using multiple methods; furthermore such analyses have grown in complexity due to sophisticated models of cosmology and…
To facilitate rational molecular and materials design, this research proposes an integrated computational framework that combines stochastic simulation, ab initio quantum chemistry, and molecular docking. The suggested workflow allows…
Although simulation represents a major advance in the understanding of problems in complex systems, the field currently does not has standards in place that would guide the reporting of the data underlying each model, the process for model…
Background: Combining magnetic particle imaging (MPI) and magnetic fluid hyperthermia (MFH) offers the ability to perform localized hyperthermia and magnetic particle imaging-assisted ther-mometry of hyperthermia treatment. This allows…
Computer simulation is an important tool for scientific progress, especially when lab experiments are either extremely costly and difficult or lack the required resolution. However, all of the simulation methods come with limitations. In…
We develop a multiscale hybrid scheme for simulations of soft condensed matter systems, which allows one to treat the system at the particle level in selected regions of space, and at the continuum level elsewhere. It is derived…
Molecular simulation is a scientific tool dealing with challenges in material science and biology. This is reflected in a permanent development and enhancement of algorithms within scientific simulation packages. Here, we present…
Co-simulation is a promising approach for the modelling and simulation of complex systems, that makes use of mature simulation tools in the respective domains. It has been applied in wildly different domains, oftentimes without a…
Molecular dynamics simulations play an increasingly important role in the rational design of (nano)-materials and in the study of biomacromolecules. However, generating input files and realistic starting coordinates for these simulations is…
The image reconstruction problem of the tomographic imaging technique magnetic particle imaging (MPI) requires the solution of a linear inverse problem. One prerequisite for this task is that the imaging operator that describes the mapping…
Dynamic bonding is an essential feature of many soft materials. Molecular simulations have proven to be a powerful tool for modeling bonding kinetics and thermodynamics in these materials, providing insights into their properties that…
This paper presents a modular neural image signal processing (ISP) framework that processes raw inputs and renders high-quality display-referred images. Unlike prior neural ISP designs, our method introduces a high degree of modularity,…
In research activities regarding Magnetic Resonance Imaging in medicine, simulation tools with a universal approach are rare. Usually, simulators are developed and used which tend to be restricted to a particular, small range of…
Many mechanical engineering applications call for multiscale computational modeling and simulation. However, solving for complex multiscale systems remains computationally onerous due to the high dimensionality of the solution space.…
High-fidelity physics simulations are powerful tools in the design and optimization of charged particle accelerators. However, the computational burden of these simulations often limits their use in practice for design optimization and…
Diffusion Probabilistic Models (DPMs) have been recently utilized to deal with various blind image restoration (IR) tasks, where they have demonstrated outstanding performance in terms of perceptual quality. However, the task-specific…
The rapid advances in 3D scanning and acquisition techniques have given rise to the explosive increase of volumetric digital models in recent years. This dissertation systematically trailblazes a novel volumetric modeling framework to…
We introduce a high-performance simulation framework that permits the semi-independent, task-based solution of sets of partial differential equations, typically manifesting as updates to a collection of `patches' in space-time. A hybrid…
A large scientific community depends on the precise modelling of complex processes in particle cascades in various types of matter. These models are used most prevalently in cosmic-ray physics, astrophysical-neutrino physics, and gamma-ray…