QUANTUM LEAP FOR MATERIALS RESEARCH

How HQS Quantum Simulations, a spin-off from KIT, wants to change research and development of materials and drugs with quantum algorithms fundamentally.

Quantum computers that calculate complex tasks at unimaginable speeds are no longer a utopia. In 2019, Google announced it had achieved "Quantum Advantage" - the development of a processor that dwarfs the most powerful supercomputers. It solves problems that any supercomputing center available today would fail.

So it is a matter of when, not if, quantum computers will exist. Spin-off HQS Quantum Simulations, founded in 2017, is harnessing this knowledge and gearing up for the future today. HQS has developed software that allows them to simulate quantum computers and use them one day. "Of course, simulating quantum computers on normal computers does not allow productive applications, but you already gain valuable knowledge for the future," Dr. Michael Marthaler, co-founder of HQS, explains his motivation.

The 20-strong team at HQS wants to use the software to revolutionize the chemical and pharmaceutical industries in particular. Chemicals, materials and pharmaceuticals go through a complicated and often very expensive manufacturing and testing process before they are used. Moreover, they are subject to quantum mechanical effects due to their atomic properties and their simulation requires computing power that conventional computers can hardly provide. Therefore, the development of new materials is lengthy and only possible to a limited extent with the current state of technology. The use of quantum computing would therefore be a milestone for the research-based chemical and pharmaceutical industries.

One of HQS’s first objectives is to develop quantum algorithms to simulate material models that have some mathematical abstraction from real materials. These models are often used to qualitatively understand material properties. Using these quantum algorithms to predict the behavior of molecules through applying the quantum physics laws, it should be possible to shorten the development cycles of new materials and chemicals significantly. HQS's simulation software currently runs on conventional computers. However, by using specific quantum mechanical methods, it will be easier to transfer them to the quantum computer in the future. A significant time saving!

"While we are working toward the quantum computer, we are already, whenever possible, using methods that allow us to solve quantum mechanics on a regular computer."

Dr. Michael Marthaler

What makes HQS' work special is that they have cloud access to quantum systems from Rigetti Computing as well as Alpine Quantum Technologies (AQT) to test their algorithms. “The quantum computers currently available are not yet capable of generating value-added results for industry. Nevertheless, they can be used for initial tests to find out whether our considerations would work," describes Dr. Marthaler the benefit of these collaborations.

Dr. Marthaler sees another unique selling point in the approach of providing his customers with simulation software on normal computers today for the computers of tomorrow. "We offer a full software engineering service so that the specialized tools are built directly into our customers' existing workflows. This combination of very abstract and quantum mechanically highly accurate software tools combined with the full range of software engineering is probably unique in its kind" reports Dr. Marthaler.

HQS has projects with numerous companies, such as Bosch and BASF. HQS has a long-term cooperation agreement with Merck. The collaboration between the spin-off and Merck's Chief Digital Organization will focus on the application and commercialization of software for quantum chemical applications on quantum computers. Merck has an option for a distribution license in the process.

So where do we go from here? "In 20 years, the possibilities for materials simulation will be much more advanced than today and will have a major impact on the speed of drug development, among other things" predicts Dr. Marthaler. "If quantum computing is applicable to materials, that would be of great importance. It will be quite a while before we get to that point, but it's already important to take the first right steps."

Pictures f.u.t.d.: RCT Power GmbH | RCT Power GmbH | Amadeus Bramsiepe / KIT

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