Related papers: Simulation benchmarks for low-pressure plasmas: ca…
In this dissertation, a fully object-oriented, fully relativistic, multi-dimensional Particle-In-Cell code was developed and applied to answer key questions in plasma-based accelerator research. The simulations increase the understanding of…
Molecular representation learning is pivotal for various molecular property prediction tasks related to drug discovery. Robust and accurate benchmarks are essential for refining and validating current methods. Existing molecular property…
Classical molecular dynamics simulations of hydrogen plasmas have been performed with emphasis on the analysis of equilibration process. Theoretical basis of simulation model as well as numerically relevant aspects -- such as the proper…
AI models are increasingly prevalent in high-stakes environments, necessitating thorough assessment of their capabilities and risks. Benchmarks are popular for measuring these attributes and for comparing model performance, tracking…
We propose a simulation-based approach for performance modeling of parallel applications on high-performance computing platforms. Our approach enables full-system performance modeling: (1) the hardware platform is represented by an abstract…
Computational models of acoustic wave propagation are frequently used in transcranial ultrasound therapy, for example, to calculate the intracranial pressure field or to calculate phase delays to correct for skull distortions. To allow…
Optimization of beamlines and lattices is a common problem in accelerator physics, which is usually solved with semi-analytical methods and numerical optimization routines. However, these are usually of the gradient-free or…
Molecular dynamics (MD) simulation techniques are widely used for various natural science applications. Increasingly, machine learning (ML) force field (FF) models begin to replace ab-initio simulations by predicting forces directly from…
Method comparisons are essential to provide recommendations and guidance for applied researchers, who often have to choose from a plethora of available approaches. While many comparisons exist in the literature, these are often not neutral…
Calibration of expensive simulation models involves an emulator based on simulation outputs generated across various parameter settings to replace the actual model. Noisy outputs of stochastic simulation models require many simulation…
Certifying the performance of quantum computers requires standardized tests. We propose a simple energy estimation benchmark that is motivated from quantum chemistry. With this benchmark we statistically characterize the noisy outcome of…
Quantum communication devices, such as quantum repeaters, quantum memories, or quantum channels, are unavoidably exposed to imperfections. However, the presence of imperfections can be tolerated, as long as we can verify such devices retain…
Benchmarks shape scientific conclusions about model capabilities and steer model development. This creates a feedback loop: stronger benchmarks drive better models, and better models demand more discriminative benchmarks. Ensuring benchmark…
The prevalence of scientific workflows with high computational demands calls for their execution on various distributed computing platforms, including large-scale leadership-class high-performance computing (HPC) clusters. To handle the…
Quantum optimisation is emerging as a promising approach alongside classical heuristics and specialised hardware, yet its performance is often difficult to assess fairly. Traditional benchmarking methods, rooted in digital complexity…
We present an alternative approach to the derivation of benchmarks for quantum channels, such as memory or teleportation channels. Using the concept of effective entanglement and the verification thereof, a testing procedure is derived…
We discuss guidelines for evaluating the performance of parameterized stochastic solvers for optimization problems, with particular attention to systems that employ novel hardware, such as digital quantum processors running variational…
Scientific software is often driven by multiple parameters that affect both accuracy and performance. Since finding the optimal configuration of these parameters is a highly complex task, it extremely common that the software is used…
Concomitant with the rapid development of quantum technologies, challenging demands arise concerning the certification and characterization of devices. The promises of the field can only be achieved if stringent levels of precision of…
Benchmarking is key for developing and comparing optimization algorithms. In this paper, a CUDA-based real parameter optimization benchmark (cuROB) is introduced. Test functions of diverse properties are included within cuROB and…