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We introduce statistical techniques required to handle complex computer models with potential applications to astronomy. Computer experiments play a critical role in almost all fields of scientific research and engineering. These computer…
Computational models pervade all branches of the exact sciences and have in recent times also started to prove to be of immense utility in some of the traditionally 'soft' sciences like ecology, sociology and politics. This volume is a…
Computational reproducibility is a growing problem that has been extensively studied among computational researchers and within the signal processing and machine learning research community. However, with the changing landscape of signal…
Computational models and simulations are not just appealing because of their intrinsic characteristics across spatiotemporal scales, scalability, and predictive power, but also because the set of problems in cancer biomedicine that can be…
Simulating quantum mechanics is known to be a difficult computational problem, especially when dealing with large systems. However, this difficulty may be overcome by using some controllable quantum system to study another less controllable…
This paper presents models for renewable energy systems with storage, and considers its optimal operation. We model and simulate wind and solar power production using stochastic differential equations as well as storage of the produced…
Like other types of computational research, modeling and simulation of biological processes (biomodels) is still largely communicated without sufficient detail to allow independent reproduction of results. But reproducibility in this area…
Simulating physical systems is a core component of scientific computing, encompassing a wide range of physical domains and applications. Recently, there has been a surge in data-driven methods to complement traditional numerical simulations…
Modelling, simulation and optimization form an integrated part of modern design practice in engineering and industry. Tremendous progress has been observed for all three components over the last few decades. However, many challenging issues…
Computational physics is an important tool for analysing, verifying, and -- at times -- replacing physical experiments. Nevertheless, simulating quantum systems and analysing quantum data has so far resisted an efficient classical treatment…
We initiate a formal study of reproducibility in optimization. We define a quantitative measure of reproducibility of optimization procedures in the face of noisy or error-prone operations such as inexact or stochastic gradient computations…
We review the status of, and prospects for, real-time data processing for collider experiments in experimental High Energy Physics. We discuss the historical evolution of data rates and volumes in the field and place them in the context of…
Scientific research involves mathematical modelling in the context of an interactive balance between theory, experiment and computation. However, computational methods and tools are still far from being appropriately integrated in the high…
This paper investigates the reproducibility of computational science research and identifies key challenges facing the community today. It is the result of the First Summer School on Experimental Methodology in Computational Science…
Scientific applications often contain large, computationally-intensive, and irregular parallel loops or tasks that exhibit stochastic characteristics. Applications may suffer from load imbalance during their execution on high-performance…
Mathematical models implemented on a computer have become the driving force behind the acceleration of the cycle of scientific processes. This is because computer models are typically much faster and economical to run than physical…
An overview of computational methods to describe high-dimensional potential energy surfaces suitable for atomistic simulations is given. Particular emphasis is put on accuracy, computability, transferability and extensibility of the methods…
Simulations - utilizing computers to solve complicated science and engineering problems - are a key ingredient of modern science. The U.S. Department of Energy (DOE) is a world leader in the development of high-performance computing (HPC),…
Computer codes are widely used to describe physical processes in lieu of physical observations. In some cases, more than one computer simulator, each with different degrees of fidelity, can be used to explore the physical system. In this…
We present conditions for the efficient simulation of a broad class of optical quantum circuits on a classical machine: this class includes unitary transformations, amplification, noise, and measurements. Various proposed schemes for…