Scientific Computing's Greatest Hits

When I studied physics in university, computers were huge beasts in glassed-in rooms that ate boxes of our punch cards and spit out reams of printouts full of error messages generated by our attempts to program in Fortran. Most often, our personal tool of choice was a slide rule.

That all changed with the advent of supercomputers, the internet, and powerful personal computers. Scientists were among the first to embrace the new reality and use computers to analyse data in ways that were impossible just a few decades ago. 

Nature has surveyed researchers to determine what are the ten software tools that had the most impact on scientific research. It's a wide-ranging list that contains sine software that will likely be unfamiliar unless you're a scientist or mathematician. It does reveal just how important software and computing have become in science during the last few decades. 

In 2019, the Event Horizon Telescope team gave the world the first glimpse of what a black hole actually looks like. But the image of a glowing, ring-shaped object that the group unveiled wasn’t a conventional photograph. It was computed — a mathematical transformation of data captured by radio telescopes in the United States, Mexico, Chile, Spain and the South Pole1. The team released the programming code it used to accomplish that feat alongside the articles that documented its findings, so the scientific community could see — and build on — what it had done.

It’s an increasingly common pattern. From astronomy to zoology, behind every great scientific finding of the modern age, there is a computer. Michael Levitt, a computational biologist at Stanford University in California who won a share of the 2013 Nobel Prize in Chemistry for his work on computational strategies for modelling chemical structure, notes that today’s laptops have about 10,000 times the memory and clock speed that his lab-built computer had in 1967, when he began his prizewinning work. “We really do have quite phenomenal amounts of computing at our hands today,” he says. “Trouble is, it still requires thinking.”

Enter the scientist-coder. A powerful computer is useless without software capable of tackling research questions — and researchers who know how to write it and use it. “Research is now fundamentally connected to software,” says Neil Chue Hong, director of the Software Sustainability Institute, headquartered in Edinburgh, UK, an organization dedicated to improving the development and use of software in science. “It permeates every aspect of the conduct of research.”

Scientific discoveries rightly get top billing in the media. But Nature this week looks behind the scenes, at the key pieces of code that have transformed research over the past few decades.