A powerful quantum chemistry engine is now available to help scientists tackle complex chemical problems. The new technology has the potential to significantly speed up research in drug discovery, materials science and other fields, claims the system’s developer, QDX.
QDX representatives said in a statement that the Extreme Scale Electronic Structure System (EXESS) can perform more than 1 quintillion calculations per second to address quantum chemistry questions.
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But traditionally, quantum chemical modeling “requires absolutely enormous amounts of computational power,” QDX CEO Ron Wang told Live Science. “In fact, in many situations, it’s really faster to synthesize a compound and spend several weeks testing it than trying to calculate it.”
The amount of computational power required increases exponentially with the number of atoms in the system. Solving problems accurately with large molecules such as proteins, which can contain thousands of atoms, quickly becomes impossible. The goal of EXESS is to “make quantum chemistry fast enough to be practical,” Wang said.
QDX says EXESS runs 3,000 to 4,000 times faster than many other quantum chemistry software packages, enabling calculations with large molecules like proteins. There is no single innovation driving this massive increase, and it runs on traditional hardware, so quantum computing is not required. Instead, Wang and his colleagues optimized many individual components of the software and combined them to increase the speed and scale of calculations.
“In principle, some calculations would take about a month, but in reality it takes nearly 12 minutes.”
QDX CEO Ron Wang
One way the team sped up calculations was by finding ways to perform multiple operations simultaneously. Many quantum chemistry algorithms are designed to operate in sequential steps. But even with extraordinary computational skills, “nine chefs can’t create a recipe in a ninth of the time,” Wang said. Wang added that the team has found ways to modify algorithms and theoretical approaches to allow more processes to run in parallel, like “an industrial kitchen that just keeps making recipes.”
For example, the team implemented a technique known as molecular fragmentation. It splits the problem into smaller pieces, computes the pieces simultaneously, and stitches the pieces together. This made it possible to speed up large calculations by performing many small calculations at once.
“There are calculations that in principle would take about a month, but actually take closer to 12 minutes when performed using EXESS,” Wang told Live Science.
QDX is currently focused on using EXESS in drug discovery, finding and optimizing interactions between drugs and the body, or better understanding how existing drugs work and why people become resistant to them. However, the company does provide free access to approved research projects. A limited version of the software is available to the public.
“I hope people will do things that we’re not currently doing, but I’m not saying that from a competitive standpoint,” Wang said. “There are some problems that we’re trying to focus on that we think are really interesting. But what we really want to see is for people to focus on the other 99 percent of the problems that exist, see what they do with it, and see if they’re surprised by how quantum chemistry can make a difference in some of those areas.”
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