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Data processing pipelines need to be executed at scales ranging from small runs up through large production data release runs resulting in millions of data products. As part of the Rubin Observatory's pipeline execution system, BPS is the…
Continuum-scale material deformation models, such as crystal plasticity, can significantly enhance their predictive accuracy by incorporating input from lower-scale (i.e., mesoscale) models. The procedure to generate and extract the…
Cells control fluid flows with a spatial and temporal precision that far exceeds the capabilities of current microfluidic technologies. Cells achieve this superior spatio-temporal control by harnessing dynamic networks of cytoskeleton and…
Decades of hardware, methodological, and algorithmic development have propelled molecular dynamics (MD) simulations to the forefront of materials-modeling techniques, bridging the gap between electronic-structure theory and continuum…
Much of our mechanistic understanding of the functions of biological macromolecules is based on static structural experiments, which can be modelled either as single structures or conformational ensembles. While these provide us with…
Recent advances in (scanning) transmission electron microscopy have enabled routine generation of large volumes of high-veracity structural data on 2D and 3D materials, naturally offering the challenge of using these as starting inputs for…
MiMiC is a framework for modeling large-scale chemical processes that require treatment at multiple resolutions. It does not aim to implement single-handedly all methods required to treat individual subsystems, but instead, it relegates…
In this paper, we present a novel research software, called PEGASE, suitable for the design, validation and deployment of advanced control strategies for complex multi-domain energy systems. PEGASE especially features a highly efficient…
All-atom and coarse-grained molecular dynamics are two widely used computational tools to study the conformational states of proteins. Yet, these two simulation methods suffer from the fact that without access to supercomputing resources,…
Explicit simulations of fluid mixtures of highly size-dispersed particles are constrained by numerical challenges associated with identifying pair-interaction neighbors. Recent algorithmic developments have ameliorated these difficulties to…
Particle accelerator modeling is an important field of research and development, essential to investigating, designing and operating some of the most complex scientific devices ever built. Kinetic simulations of relativistic, charged…
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…
Automated machine learning (AutoML) aims for constructing machine learning (ML) pipelines automatically. Many studies have investigated efficient methods for algorithm selection and hyperparameter optimization. However, methods for ML…
Simulating object dynamics from real-world perception shows great promise for digital twins and robotic manipulation but often demands labor-intensive measurements and expertise. We present a fully automated Real2Sim pipeline that generates…
Bioprocess mechanistic modeling is essential for advancing intelligent digital twin representation of biomanufacturing, yet challenges persist due to complex intracellular regulation, stochastic system behavior, and limited experimental…
The spark plasma sintering (SPS) process, a key technology for advanced material manufacturing, demands accurate and efficient simulation tools to capture the complex electro-thermal-mechanical interactions inherent in powder materials.…
This paper presents a new boundary integral equation (BIE) method for simulating particulate and multiphase flows through periodic channels of arbitrary smooth shape in two dimensions. The authors consider a particular system---multiple…
In the rapidly evolving and maturing field of robotics, computer simulation has become an invaluable tool in the design process. Webots, a state-of-the-art robotics simulator, is often the software of choice for robotics research. Even so,…
Constructing behavioral-level chiplet models (e.g., SystemC) is crucial for early-stage heterogeneous architecture exploration. Traditional manual modeling is notoriously time-consuming and error-prone. Recently, Large Language Models…
Large-scale electrification is vital to addressing the climate crisis, but several scientific and technological challenges remain to fully electrify both the chemical industry and transportation. In both of these areas, new electrochemical…