Related papers: Highly Flexible and Modular Simulation Framework f…
Diffusion probabilistic models (DPMs) which employ explicit likelihood characterization and a gradual sampling process to synthesize data, have gained increasing research interest. Despite their huge computational burdens due to the large…
We present an end-to-end differentiable molecular simulation framework (DIMOS) for molecular dynamics and Monte Carlo simulations. DIMOS easily integrates machine-learning-based interatomic potentials and implements classical force fields…
This conference centers on photoionized plasmas, and the tools necessary to understand them. One of the major goals of meetings held between developers of plasma codes is to identify sources of differences between various codes, and resolve…
This paper presents an open-source, lightweight, yet comprehensive software framework, named RPC, which integrates physics-based simulators, planning and control libraries, debugging tools, and a user-friendly operator interface. RPC…
Magnetic particle imaging (MPI) is an emerging medical imaging modality which offers a unique combination of high temporal and spatial resolution, sensitivity and biocompatibility. For system-matrix (SM) based image reconstruction in MPI, a…
Key questions that scientists and engineers typically want to address can be formulated in terms of predictive science. Questions such as: "How well does my computational model represent reality?", "What are the most important parameters in…
Concurrently coupled numerical simulations using heterogeneous solvers are powerful tools for modeling multiscale phenomena. However, major modifications to existing codes are often required to enable such simulations, posing significant…
Ordinary differential equation models facilitate the understanding of cellular signal transduction and other biological processes. However, for large and comprehensive models, the computational cost of simulating or calibrating can be…
MADNESS (multiresolution adaptive numerical environment for scientific simulation) is a high-level software environment for solving integral and differential equations in many dimensions that uses adaptive and fast harmonic analysis methods…
The availability of open-source molecular simulation software packages allows scientists and engineers to focus on running and analyzing simulations without having to write, parallelize, and validate their own simulation software. While…
Machine learning (ML) is transforming all areas of science. The complex and time-consuming calculations in molecular simulations are particularly suitable for a machine learning revolution and have already been profoundly impacted by the…
In the field of computational science and engineering, workflows often entail the application of various software, for instance, for simulation or pre- and postprocessing. Typically, these components have to be combined in arbitrarily…
A modular, maintainable and extensible particle beam simulation architecture is presented. Design considerations for single particle, multi particle, and rms envelope simulations (in two and three dimensions) are outlined. Envelope…
In this paper, we present a machine learning-based data generator framework tailored to aid researchers who utilize simulations to examine various physical systems or processes. High computational costs and the resulting limited data often…
Molecular dynamics simulations are an invaluable tool in numerous scientific fields. However, the ubiquitous classical force fields cannot describe reactive systems, and quantum molecular dynamics are too computationally demanding to treat…
There has been much progress in data-driven artificial intelligence technology for medical image analysis in the last decades. However, it still remains challenging due to its distinctive complexity of acquiring and annotating image data,…
Medical image processing demands specialized software that handles high-dimensional volumetric data, heterogeneous file formats, and domain-specific training procedures. Existing frameworks either provide low-level components that require…
Creating a highly parallel and flexible discrete element software requires an interdisciplinary approach, where expertise from different disciplines is combined. On the one hand domain specialists provide interaction models between…
The true costs of high performance computing are currently dominated by software. Addressing these costs requires shifting to high productivity languages such as Matlab. MatlabMPI is a Matlab implementation of the Message Passing Interface…
The advancement of artificial intelligence demands flexible multimodal data processing with high throughput and energy efficiency. Photonic integrated circuits (PIC) has demonstrated promising potentials in terms of low latency and low…