Related papers: CRANE: A MOOSE-based Open Source Tool for Plasma C…
Applications in cyber-physical systems are increasingly coupled with online instruments to perform long running, continuous data processing. Such "always on" dataflow applications are dynamic, where they need to change the applications…
High Energy Physics (HEP) and other scientific communities have adopted Service Oriented Architectures (SOA) as part of a larger Grid computing effort. This effort involves the integration of many legacy applications and programming…
To effectively simulate the combustion of hydrocarbon-fueled supersonic engines, such as rocket-based combined cycle (RBCC) engines, a detailed mechanism for chemistry is usually required but computationally prohibitive. In order to…
Materials exhibiting a substitutional disorder such as multicomponent alloys and mixed metal oxides/oxyfluorides are of great importance in many scientific and technological sectors. Disordered materials constitute an overwhelmingly large…
Recent developments in enhanced sampling methods showed that it is possible to reconstruct ligand unbinding pathways with spatial and temporal resolution inaccessible to experiments. Ideally, such techniques should provide an atomistic…
Scalable and efficient numerical simulations continue to gain importance, as computation is firmly established as the third pillar of discovery, alongside theory and experiment. Meanwhile, the performance of computing hardware grows through…
Known attempts to build autonomous robots rely on complex control architectures, often implemented with the Robot Operating System platform (ROS). Runtime adaptation is needed in these systems, to cope with component failures and with…
We present an open-source code for the simulation of electron and ion transport for user-defined gas mixtures with static uniform electric and magnetic fields. The program provides microscopic interaction simulation and is interfaced with…
Most existing random walk based network embedding methods often follow only one of two principles, homophily or structural equivalence. In real world networks, however, nodes exhibit a mixture of homophily and structural equivalence, which…
Processes occurring in a radio-frequency (rf) cavity, filled with high pressure gas and interacting with proton beams, have been studied via advanced numerical simulations. Simulations support the experimental program on the hydrogen…
preCICE is a free/open-source coupling library. It enables creating partitioned multi-physics simulations by gluing together separate software packages. This paper summarizes the development efforts in preCICE of the past five years. During…
We present a novel phase-field model development capability in the open source MOOSE finite element framework. This facility is based on the 'modular free energy' approach in which the phase-field equations are implemented in a general form…
Multiphysics simulation, which models the interactions between multiple physical processes, and multi-component simulation of complex structures are critical in fields like nuclear and aerospace engineering. Previous studies use numerical…
The process of setting up and successfully running Molecular Dynamics Simulations (MDS) is outlined to be incredibly labour and computationally expensive with a very high barrier to entry for newcomers wishing to utilise the benefits and…
Automated and high-throughput quantum chemical investigations into chemical processes have become feasible in great detail and broad scope. This results in an increase in complexity of the tasks and in the amount of generated data. An…
Automated Machine Learning (AutoML) is used more than ever before to support users in determining efficient hyperparameters, neural architectures, or even full machine learning pipelines. However, users tend to mistrust the optimization…
Emerging compute continuum environments pose new challenges that traditional cloud-centric architectures struggle to address. Latency, bandwidth constraints, and the heterogeneity of edge environments hinder the efficiency of centralized…
Open biochemical systems of interacting molecules are ubiquitous in life-related processes. However, established computational methodologies, like molecular dynamics, are still mostly constrained to closed systems and timescales too small…
OpenFMO framework, an open-source software (OSS) platform for Fragment Molecular Orbital (FMO) method, is extended to multi-physics simulations (MPS). After reviewing the several FMO implementations on distributed computer environments, the…
Multimedia recommendation systems leverage user-item interactions and multimodal information to capture user preferences, enabling more accurate and personalized recommendations. Despite notable advancements, existing approaches still face…