Related papers: A call to arms: making the case for more reusable …
Some contemporary views of the universe assume information and computation to be key in understanding and explaining the basic structure underpinning physical reality. We introduce the Computable Universe exploring some of the basic…
Scientific code is not production software. Scientific code participates in the evaluation of a scientific hypothesis. This imposes specific constraints on the code that are often overlooked in practice. We articulate, with a small example,…
Software now lies at the heart of scholarly research. Here we argue that as well as being important from a methodological perspective, software should, in many instances, be recognised as an output of research, equivalent to an academic…
Computational scientists are facing a new era where the old ways of developing and reusing code have to be left behind and a few daring steps are to be made towards new horizons. The present work analyzes the needs that drive this change,…
Computer science offers a large set of tools for prototyping, writing, running, testing, validating, sharing and reproducing results, however computational science lags behind. In the best case, authors may provide their source code as a…
The difficulty of simulating quantum systems, well-known to quantum chemists, prompted the idea of quantum computation. One can avoid the steep scaling associated with the exact simulation of increasingly large quantum systems on…
Software is the key crosscutting technology that enables advances in mathematics, computer science, and domain-specific science and engineering to achieve robust simulations and analysis for science, engineering, and other research fields.…
As computer systems become more and more complex, software and tools lag more and more behind. This is especially true for scientific software that often demands high performance, and thus needs to take advantage of parallelisms, memory…
Learning to code, and more broadly, learning about computer science is a growing field of activity and research. Under the label of computational thinking, computational concepts are increasingly used as cognitive tools in many subject…
Reproducibility is inseparable from transparency, as sharing data, code and computational environment is a pre-requisite for being able to retrace the steps of producing the research results. Others have made the case that this artifact…
Theoretical computer science discusses foundational issues about computations. It asks and answers questions such as "What is a computation?", "What is computable?", "What is efficiently computable?","What is information?", "What is…
As the twin movements of open science and open source bring an ever greater share of the scientific process into the digital realm, new opportunities arise for the meta-scientific study of science itself, including of data science and…
The sharing and citation of research data is becoming increasingly recognized as an essential building block in scientific research across various fields and disciplines. Sharing research data allows other researchers to reproduce results,…
The emergence of "big data" offers unprecedented opportunities for not only accelerating scientific advances but also enabling new modes of discovery. Scientific progress in many disciplines is increasingly enabled by our ability to examine…
More than a speculative technology, quantum computing seems to challenge our most basic intuitions about how the physical world should behave. In this thesis I show that, while some intuitions from classical computer science must be…
``The purpose of life is to obtain knowledge, use it to live with as much satisfaction as possible, and pass it on with improvements and modifications to the next generation.'' This may sound philosophical, and the interpretation of words…
Biology has taken strong steps towards becoming a computer science aiming at reprogramming nature after the realisation that nature herself has reprogrammed organisms by harnessing the power of natural selection and the digital prescriptive…
I am most honoured to have the privilege to present the Foreword to this fascinating and wonderfully varied collection of contributions, concerning the nature of computation and of its deep connection with the operation of those basic laws,…
A common concern in experimental research is the auditability and reproducibility of experiments. Experiments are usually designed, provisioned, managed, and analyzed by diverse teams of specialists (e.g., researchers, technicians and…
The rapid and successful strides in quantum chemistry in the past decades can be largely credited to a conspicuous synergy between theoretical and computational advancements. However, the architectural computer archetype that enabled such a…