It is widely recognized by now that software is an important ingredient to modern scientific research. If we want to check that published results are valid, and if we want to build on our colleagues’ published work, we must have access to the software and data that were used in the computations. The latest high-impact statement along these lines is a Nature editorial that argues that with any manuscript submission, authors should also submit the data and the software for review. I am all for that, and I hope that more journals will follow.
Think of all the things you hate about using computers in doing research. Software installation. Getting your colleagues’ scripts to work on your machine. System updates that break your computational code. The multitude of file formats and the eternal need for conversion. That great library that’s unfortunately written in the wrong language for you. Dependency and provenance tracking. Irreproducible computations. They all have something in common: they are consequences of the difficulty of composing digital information. In the following, I will explain the root causes of these problem. That won’t make them go away, but understanding the issues will perhaps help you to deal with them more efficiently, and to avoid them as much as possible in the future.
A recurrent theme in computational science (and elsewhere) is the need to combine machine-readable information (which in the following I will call “facts” for simplicity) with a narrative for the benefit of human readers. The most obvious situation is a scientific publication, which is essentially a narrative explaining the context and motivation for a study, the work that was undertaken, the results that were observed, and conclusions drawn from these results. For a scientific study that made use of computation (which is almost all of today’s research work), the narrative refers to various computational facts, in particular machine-readable input data, program code, and computed results.
Like all information with a complex structure, scientific knowledge evolves over time. New ideas turn into validated models, and are ultimately integrated into a coherent body of knowledge defined by the concensus of a scientific community. In this essay, I explore how this process is affected by the ever increasing use of computers in scientific research. More precisely, I look at “digital scientific knowledge”, by which I mean scientific knowledge that is processed using computers. This includes both software and digital datasets. For simplicity, I will concentrate on software, but much of the reasoning applies to datasets as well, if only because the precise meaning of non-trivial datasets is often defined by the software that treats them.