Setting A Course For Supercomputing

From molecular modeling to formulating facial wash, the world of high performance computing has much to offer students from different fields and passions.

AsianScientist (Sep. 23, 2021) – In 2020, as part of an international COVID-19 high performance computing (HPC) consortium, researchers in Korea analyzed 19,168 small molecules to identify eight potential drug candidates that could have therapeutic potential against COVID-19. On the humanities front, as art is digitalized and online data collected, researchers scale new heights with access to more data and computing tools than ever before.

From biomedical science to fine art, the impact of supercomputing is widespread and shows no sign of slowing down. With the global supercomputing industry on track to reaching US$49.4 billion by 2025, the future is bright for aspiring computational researchers who can expect to enter a thriving space.

Covering everything from life as a computational chemist to HPC for beginners, specialists and scientists at the education session of SupercomputingAsia 2021 on March 4, 2021 offered pearls of wisdom to students to prepare them for the many roads leading to HPC.

Going down a chemical path

For students looking to dive into the depths of HPC as computational researchers, there are several paths to choose from—a particularly popular route to take is that of a computational chemist.

Commonly used in chemistry applications, HPC allows scientists to compute models and study the structure and dynamics of various molecules. Demonstrating the far-reaching applications of molecular modeling, multiple institutes and HPC centers across the globe, including several right here in Asia, have come together to model SARS-CoV-2’s structure and focus their computing power toward drug and vaccine development and testing.

Computational chemists start by building models that represent specific systems. Real-life laws and statistics are then applied to the modeled electrons, atoms and molecules in the system. Finally, a simulation is run to test potential theories.

“We move around from theory, to simulation and to experiment,” Dr. Adrian Mak from the Institute of High Performance Computing (IHPC) at the Agency for Science, Technology and Research (A*STAR), explained. “The theory provides the equations for your simulation and your simulations provide interpretation for your experimental results.”

With the potential to solve some of the world’s most pressing issues, molecular modeling and computational chemistry are powerful aspects of HPC poised to address a new generation of challenges.

A solution for every problem

Aside from experimental research, HPC can also potentially transform commercial products we use every day. When it comes to skincare and haircare, companies in the fast-moving consumer goods sector invest heavily in research to create the best products. L’Oréal, for example, is a particularly big spender, dedicating roughly US$1 billion to research and innovation in 2018.

For scientists stepping into the world of consumer care, exploring new computational methods and applying their research to commercial solutions can be a fresh experience.

“From looking at bond breaking and bond forming, I moved in the direction of studying physical interactions in soft materials like hair and skin, to design gentle and effective formulas for conditioners and facial cleansers,” shared Dr. Freda Lim, currently a senior scientist and innovation lead at A*STAR’s IHPC.

Alternatively, instead of focusing on one industry, a single specialization can offer solutions to multiple industries and issues. One example of this is computational fluid dynamics (CFD), where researchers study the flow of liquids or gases around an object or area. When applied to aerodynamics, environmental engineering and more, an understanding of CFD could open up a world of opportunity for students with a variety of interests.

From optimizing service reservoirs to mapping blood flow in stroke patients, Dr. Kang Chang Wei, deputy department director at A*STAR’s IHPC, and his team harness CFD to provide sustainable solutions to issues that span many industries. Putting their expertise towards managing the pandemic, Kang and his team have even modeled how droplets propagate when people sneeze to potentially track the spread of the virus.

Supporting all sectors of science

Across disciplines, researchers today have no shortage of data to collect as they pursue their projects. Medical researchers, for example, have access to a wealth of genomic information, with over 3,000 individual genomic resources, tools and databases available publicly on the internet alone. Meanwhile, ecologists have sensor networks in place to continuously collect millions of unique field observations like temperature and movement.

But even after obtaining such huge amounts of data, the work is far from done. Researchers need to be able to analyze the raw information and draw relevant, accurate conclusions. Enter HPC, a powerful multi-faceted tool that plays an important role in making sense of data.

While some researchers are comfortable with HPC, others are not and may even actively avoid it—proving detrimental to their work. According to Ms. Julie Faure-Lacroix, science liaison agent at University Laval Center of Calcul Quebec in Canada, typically, researchers who regularly make use of HPC do so for studies that involve intricate processes like molecular modeling or aerodynamics.

However, as big data and artificial intelligence enter the humanities, HPC centers must be able to offer tools and guidance to a new demographic of users.

“[New users] don’t want to learn what a terminal is or how to code properly,” Faure-Lacroix explained. “They want tools that will give them access to supercomputers without the learning curve of suddenly having to become a computer scientist after years of being an artist.”

Taking the first step

As with most other career paths, technical mastery is needed for students to become well-equipped for a life in HPC. In particular, students should be comfortable with mathematics, have sufficient knowledge of at least one programming language and be familiar with major operating systems like Linux.

That said, attaining the necessary skills does not have to be difficult with affordable or free online courses readily available for students to get familiar with the basics of computing.

To get to know the ins and outs of the HPC community, students are encouraged to take on internships for a hands-on experience in a HPC center. Institutes also stand to gain from introducing bright-eyed and eager young people into their team.

“We will benefit from having fresh blood and the smart brains of energetic students who want to explore more and challenge us with different questions,” said Dr. Wang Jingbo, a senior staff scientist at the National Computational Infrastructure in Canberra, Australia.

To truly seize all opportunities available to them, Dr. Jernej Zidar, a senior HPC analyst at the National Supercomputing Centre Singapore recommends that students enter HPC unafraid. Students are encouraged to jump into internships, hackathons, online courses and any opportunity to code.

“Don’t be afraid to break stuff, don’t be afraid to break code—in fact, break it and try to reassemble it again,” he urged. “It gets frustrating now and then, but you learn so much in the process.”

With so many possibilities ahead, the journey to a career in supercomputing can seem long and arduous—but there is help along the way.

This article was first published in the print version of Supercomputing Asia, July 2021.
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Copyright: Asian Scientist Magazine. Illustration: Shelly Liew/Asian Scientist Magazine.
Disclaimer: This article does not necessarily reflect the views of AsianScientist or its staff.

Jill Arul graduated with a degree in Communication Studies from Nanyang Technological University, Singapore, with a keen interest for science and a passion for storytelling.

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