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Sampled structure sequences obtained, for instance, from real-time reactivity explorations or first-principles molecular dynamics simulations contain valuable information about chemical reactivity. Eventually, such sequences allow for the…
Modern power systems face growing risks from cyber-physical attacks, necessitating enhanced resilience due to their societal function as critical infrastructures. The challenge is that defense of large-scale systems-of-systems requires…
We introduce two synthetic likelihood methods for Simulation-Based Inference (SBI), to conduct either amortized or targeted inference from experimental observations when a high-fidelity simulator is available. Both methods learn a…
Context switching is utilized by operating systems to change the execution context between application programs. It involves saving and restoring the states of multiple registers and performing a pipeline flush to remove any pre-fetched…
Computer simulation has become one of the most important tools in scientific research in many disciplines. Benefiting from the dynamical trajectories regulated by versatile interatomic interactions, various material properties can be…
In this paper we develop a stochastic boundary conditions (SBC) for event-driven molecular dynamics simulations of a finite volume embedded within an infinite environment. In this method, we first collect the statistics of…
A quantum unitary evolution alternated with measurements is simulated by a bubble filled with fictitious particles called amplitude quanta that move chaotically and can be transformed by the simple rules that look like chemical reactions. A…
Interactions of molecules with their environment influence the course and outcome of almost all chemical reactions. However, classical computers struggle to accurately simulate complicated molecule-environment interactions because of the…
The MeMC is an open-source software package for monte-carlo simulation of elastic shells. It is designed as a tool to interpret the force-distance data generated by indentation of biological nano-vesicles by atomic force microscopes. The…
With the steady increase in the precision of flavour physics measurements collected during LHC Run 2, the LHCb experiment requires simulated data samples of larger and larger sizes to study the detector response in detail. The simulation of…
Scientific simulation leveraging high-performance computing (HPC) systems is crucial for modeling complex systems and phenomena in fields such as astrophysics, climate science, and fluid dynamics, generating massive datasets that often…
Designing scientific instrumentation often requires exploring large, highly constrained design spaces using computationally expensive physics simulations. These simulators pose substantial challenges for integrating evolutionary computation…
A common task in scientific computing is the derivation of data. This workflow extracts the most important information from large input data and stores it in smaller derived data objects. The derived data objects can then be used for…
The work presented in this paper is part of the cooperative research project AUTO-OPT carried out by twelve partners from the automotive industries. One major work package concerns the application of data mining methods in the area of…
In order to understand the physics phenomea on the fundamental aspects, the software simulations are a good exercise to succed in this way. Some work of heat transport and molecular physics laboratory are studied in a comparative mode…
This paper proposes a computationally efficient simulation strategy for cold thermal energy storage (TES) systems based on phase change material (PCM). Taking as a starting point the recent design of a TES system based on PCM, designed to…
Earth system models (ESMs), which simulate the physics and chemistry of the global atmosphere, land, and ocean, are often used to generate future projections of climate change scenarios. These models are far too computationally intensive to…
Euler-Lagrange (EL) simulations provide a direct and robust framework for modeling disperse multiphase flows. However, they are computationally expensive. While various approaches have attempted to leverage heterogeneous computing…
Processing large numbers of key/value lookups is an integral part of modern server databases and other "Big Data" applications. Prior work has shown that hash table based key/value lookups can benefit significantly from using a dedicated…
Efficient simulation of complex plasma dynamics is crucial for advancing fusion energy research. Particle-in-Cell (PIC) Monte Carlo (MC) simulations provide insights into plasma behavior, including turbulence and confinement, which are…