Why Computers Are Only Just Emerging as a Tool for Scientists

by Sumit Gupta

Surprise! Only a small percentage of scientists use computers for their research.

Give me a moment, I can explain.

It turns out that even though a lot of folks carry a powerful computer in their pockets (their smartphone), the use of computers in basic scientific research has so far been fairly limited. Of course, scientists use computers for collating data in databases and spreadsheets, to write reports and so on, but I am referring to use of computers to simulate scientific phenomena.

Experiments have been the foundation of science since time immemorial. In the last few thousand years, scientists started laying theoretical foundations to explain what experimentation showed them or to explain observed phenomena.

Tell us how computing is becoming the third pillar of science in your field in the comments section below.

About 50 years ago, scientists used computers for the first time to simulate physical phenomena. They started with nuclear reaction simulations and weather simulations – two physical phenomena that were difficult to perform experiments on or to observe closely.

For decades, national governments invested in ever more powerful supercomputers to simulate physical phenomena and chemical reactions, but computerized simulations remained limited to a small percentage of scientists who had access to these big supercomputers.

Computing as the third pillar of science

In the last few years, something dramatic happened that changed science forever. The advent of inexpensive and very powerful desktop supercomputers based on GPU accelerators has given every scientist the ability to run simulations that are detailed enough to mimic real physical and chemical phenomena. A GPU-accelerated PC today is as powerful as the fastest supercomputer just 10-12 years ago.

This high performance addresses one of the key reasons scientists didn’t use computer simulations broadly before, which is that computer simulations were not detailed enough to mimic real “wet lab” experiments. Higher performance in computers means more detailed computer simulations with much larger datasets that account for more environmental conditions.

For example, computational biochemists can now take a library of known drugs (chemicals), say 1 million drug candidates, and simulate which of these suppress a target virus or bacteria. This can narrow down the potential drug candidates to say a 1,000 potentials, which biochemists can take to a wet lab and do physical experiments to study the efficacy of these drug candidates against the virus or bacteria. These simulations were either not possible earlier or were limited to those who had access to the world’s most powerful supercomputers.

Scientific research is inherently an iterative task. Scientists have a theory or notion. They run an experiment to test their theory, look at the results, modify the experiment, run it again and iterate, till they have an insight. Now, with powerful desktop GPU supercomputers, scientists can simulate their hypotheses very, very fast.

I believe that GPU-accelerated computers have fundamentally accelerated the pace of scientific research, by making computing the third pillar of scientific research along with experimentation and theory.

If you want to learn more about how GPUs are revolutionizing scientific discovery, be sure to attend our GPU Technology Conference this March. 

Tell us how computing is becoming the third pillar of science in your field in the comments section below.