Determining the course for supercomputing

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Asian scientist (September 23, 2021) -In 2020, as part of the international consortium of high-performance computing computers COVID-19 (HPC), researchers in Korea analyzed 19,168 small molecules to identify eight potential candidates for drugs that could have therapeutic potential against COVID-19. As for the humanities, as art is digitized and networked data collected, researchers are reaching new heights with access to more data and computing tools than ever before.

From biomedical science to the fine arts, the impact of supercomputing is widespread and shows no signs of slowing down. With the global supercomputer industry on track to reach $ 49.4 billion by 2025, the future is bright for upcoming computer researchers who can expect to enter a thriving space.

Covering everything from the life of a computer chemist to HPC for beginners, specialists and scientists at the educational session SupercomputingAsia 2021, on March 4, 2021, he offered a pearl of wisdom to students to prepare them for the many paths leading to HPC.
Chemically moving

For students who want to dive into the depths of HPC as computational researchers, there are several ways to choose – a particularly popular path is the computer chemist.

Commonly used in chemical applications, HPC allows scientists to compute models and study the structure and dynamics of various molecules. Demonstrating far-reaching applications of molecular modeling, several institutes and HPC centers around the world, including several here in Asia, came together to model the structure of SARS-CoV-2 and focus their computing power on drug and vaccine development and testing.

Computer chemists begin by building models that represent specific systems. Actual laws and statistics are then applied to the modeled electrons, atoms, and molecules in the system. Finally, a simulation is launched to test potential theories.

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

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

In addition to experimental research, HPC can potentially transform the commercial products we use on a daily basis. In terms of skin care and hair care, companies in the consumer goods sector are investing heavily in research to create the best products. L’Oréal, for example, is a particularly large consumer, devoting approximately $ 1 billion to research and innovation in 2018.

For scientists who have stepped into the world of consumer care, researching new computational methods and applying their research to commercial solutions can be a new experience.

“From considering breaking and creating bonds, I’ve moved in the direction of studying physical interactions in soft materials like hair and skin, to designing gentle and effective formulas for conditioners and facial cleansers,” she shared. Freda Lim, currently a senior scientist and leads innovation at A * STAR’s IHPC.

Alternatively, instead of focusing on one industry, one 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 opportunities for students with diverse interests.

From optimizing the service reservoir to mapping blood flow in stroke patients, etc. Kang Chang Wei, deputy department director at A * STAR’s IHPC, and his team are harnessing CFDs to provide sustainable solutions to issues that cover many industries. Using their expertise in pandemic management, Kang and his team have even modeled the way droplets spread when people sneeze to potentially track the spread of the virus.
Support to all sectors of science

In all disciplines, researchers today lack data to collect as they implement their projects. Medical researchers, for example, have access to a large amount of genomic information, with more than 3,000 individual genomic resources, tools, and databases publicly available online. Meanwhile, environmentalists have established sensor networks to continuously collect millions of unique field observations such as temperature and movement.

But even after collecting such large amounts of data, the job is far from done. Researchers must be able to analyze raw information and draw relevant, accurate conclusions. Join HPC, a powerful multi-faceted tool that plays an important role in data design.

While some researchers like HPC, others don’t, and may even actively avoid it – which has proven detrimental to their work. According to Ms. Julie Faure-Lacroix, a science liaison agent at Laval University Center in Calcul Quebec, Canada, researchers who regularly use HPC do so for studies involving intricate processes such as 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] I don’t want to learn what a terminal is or how to encode it properly, ”explained Faure-Lacroix. “They want tools that will give them access to supercomputers without a learning curve so that they don’t suddenly become computer scientists after being artists for years.”

Take the first step

As with most other career paths, technical knowledge is required for students to become well equipped to live at HPC. Students in particular should be familiar with mathematics, have sufficient knowledge of at least one programming language, and be familiar with major operating systems such as Linux.

However, acquiring the necessary skills does not have to be difficult with affordable or free online courses that are easily accessible to students to learn the basics of computing.

To learn about the advantages and disadvantages of the HPC community, students are encouraged to practice for a hands-on experience at the HPC Center. The institutes will also benefit from introducing bright and eager young people to their team.

“We will benefit from the fresh blood and smart brains of energetic students who want to explore more and challenge us with different issues,” said Dr. Wang Jingbo, Senior Associate at the National Computer Infrastructure in Canberra, Australia.

In order to really use all the possibilities available to them, dr. Jernej Zidar, a senior HPC analyst at the National Center for Supercomputers in Singapore, recommends that students enter the HPC without fear. Students are encouraged to jump into practice, hackathons, online courses and any coding opportunity.

“Don’t be afraid to break things, don’t be afraid to break the code – in fact, break it and try to put it back together,” he urged. “It gets frustrating at times, but you learn so much in the process.”

With so many opportunities ahead, the road to a supercomputer career may seem long and arduous – but there is help along the way.

This article was first published in print in Supercomputing Asia, July 2021.
Click here to subscribe to Asian Scientist Magazine.

———

Copyright: Asian Scientist Magazine. Illustration: Shelly Liew / Asian Scientific Journal.
Disclaimer: This article does not necessarily reflect the views of the Asian scientist or his staff.


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