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Quantum computing promises to revolutionize several scientific and technological domains through fundamentally new ways of processing information. Among its most compelling applications is digital quantum simulation, where quantum computers…

Artificial RNA molecules with novel functionality have many applications in synthetic biology, pharmacy and white biotechnology. The de novo design of such devices using computational methods and prediction tools is a resource-efficient…

A new gradient-based adaptive sampling method is proposed for design of experiments applications which balances space filling, local refinement, and error minimization objectives while reducing reliance on delicate tuning parameters. High…

Computational physics increasingly depends on large simulation datasets generated by software that remains under active development for many years. In such settings, reproducibility requires not only well documented data but also explicit…

What does it mean to claim that a physical or natural system computes? One answer, endorsed here, is that computing is about programming a system to behave in different ways. This paper offers an account of what it means for a physical…

Over the recent years the importance of numerical experiments has gradually been more recognized. Nonetheless, sufficient documentation of how computational results have been obtained is often not available. Especially in the scientific…

Aspects of compatibility of topologies of parallel computing systems and tasks are investigated. The introduction of appropriate indexes based on the original topological model of parallel computations and on the nontraditional description…

Quantum simulations consist in the intentional reproduction of physical or unphysical models into another more controllable quantum system. Beyond establishing communication vessels between unconnected fields, they promise to solve complex…

Simulating quantum circuits using classical computers lets us analyse the inner workings of quantum algorithms. The most complete type of simulation, strong simulation, is believed to be generally inefficient. Nevertheless, several…

The design of new devices and experiments in science and engineering has historically relied on the intuitions of human experts. This credo, however, has changed. In many disciplines, computer-inspired design processes, also known as…

Human computation games (HCGs) are a crowdsourcing approach to solving computationally-intractable tasks using games. In this paper, we describe the need for generalizable HCG design knowledge that accommodates the needs of both players and…

Computer simulations that demonstrate the valueof novel approaches are crucial to developing more flexibleand robust power systems operations with high penetrations ofrenewable energy at multiple geographic and temporal scales.However,…

The increase of existing computational capabilities has made simulation emerge as a third discipline of Science, lying midway between experimental and purely theoretical branches [1, 2]. Simulation enables the evaluation of quantities which…

We investigate the boundary between classical and quantum computational power. This work consists of two parts. First we develop new classical simulation algorithms that are centered on sampling methods. Using these techniques we generate…

Making good predictions of a physical system using a computer code requires the inputs to be carefully specified. Some of these inputs called control variables have to reproduce physical conditions whereas other inputs, called parameters,…

In previous work, we proposed a method for leveraging efficient classical simulation algorithms to aid in the analysis of large-scale fault tolerant circuits implemented on hypothetical quantum information processors. Here, we extend those…

This paper approximates simulation models by B-splines with a penalty on high-order finite differences of the coefficients of adjacent B-splines. The penalty prevents overfitting. The simulation output is assumed to be nonnegative. The…

In Monoidal Computer I, we introduced a categorical model of computation where the formal reasoning about computability was supported by the simple and popular diagrammatic language of string diagrams. In the present paper, we refine and…

In the paradigm of computer experiments, the choice of an experimental design is an important issue. When no information is available about the black-box function to be approximated, an exploratory design have to be used. In this context,…

Quantum sensing encompasses highly promising techniques with diverse applications including noise-reduced imaging, super-resolution microscopy as well as imaging and spectroscopy in challenging spectral ranges. These detection schemes use…