Speaker Interview: Dr. Nikolaj Moll, Quantum Computing Scientist at Boehringer Ingelheim

Dr Nikolaj Moll is a Quantum Computing Scientist at Boehringer Ingelheim. As the author of a much-cited paper, Quantum optimisation using variational algorithms on near-term quantum devices, he is a trusted and valued voice in the quantum community.

Most of his work involves developing quantum algorithms for research and development in the pharmaceutical industry. However, his interest in the space extends to broader applications with a comprehensive social impact.

Quantum Beginnings

While studying physics, Dr Moll became fascinated with the theory of quantum mechanics. He began his research career by using quantum mechanics to compute surface properties. Soon, opportunity came calling when IBM Research Zurich committed to research in the quantum space.

"First, we tried to understand which problems would benefit from quantum computers," Dr Moll said. The opportunities on the horizon were immense. "Researchers would be able to solve sizable quantum chemistry systems with quantum computers, which any classical supercomputer cannot."

Dr Moll and his team initially made incremental gains, "for small systems, we found efficient algorithms and implemented them on quantum devices." However, soon after, he would leave for new pastures.

Boehringer Ingelheim Workflow

Late in 2020, Dr Moll left IBM to join Boehringer Ingelheim. With over 130 years of innovation and research in the pharmaceutical industry, this business built on the Rhine's west bank was the perfect place for a curious researcher such as Dr Moll.

He took a role as a researcher in the Boehringer Ingelheim quantum lab and has a lot to say about the collaborative nature of the workflow within the organisation. In particular, the IT and Research & Development teams work closely, as Dr Moll notes. "As we run our lab with colleagues from various departments, we are well-connected inside the company and are identifying use-cases in all areas."

Of the work the team at Boehringer Ingelheim quantum lab does, Dr Moll says, "We search for suitable algorithms for the different use cases and develop them if they do not exist."

The Boehringer Ingelheim Approach

Each business and industry has a unique approach to solving questions around quantum computing. Understandably, much of the research and resources are directed into areas that will bear fruit for first movers.

Quantum chemistry is one incredibly complicated research area that can benefit from increased computational power to build models and perform experiments in chemical systems.

"Quantum chemistry has a high chance of being the first to benefit from the computational power of quantum computers," Dr Moll notes.

However, Boehringer Ingelheim must lay the groundwork for pressing home any advantage in computation. As Dr Moll says, "even if a fault-tolerant quantum computer existed, we would still need algorithms for the pharmaceutical industry. Otherwise, quantum computers would only be advantageous for a few niche use cases."

Therein lies the challenge for many researchers and organisations: Being ready to get the full potential from their endeavours once quantum computing becomes a more operational prospect.

State of play

Much of the quantum computing industry stands at the edge of achieving its lofty goals. The theory is there, and it's being applied to physical machines. However, progress will take time because the leaps required are immense.

Last year, Dr Moll's "alma mater", IBM, announced a 433-qubit machine called Osprey. It's the most advanced machine of its kind. We asked Moll if he could disclose any proof of concepts within his specialist algorithm field.

"Currently, we concentrate on algorithms in quantum chemistry." he says, "The two major areas where computational chemistry can support drug design are the prediction of pharmacokinetic properties and the calculation of the binding strength of a compound to the target."

Understanding more about pharmacokinetics — how the body interacts with administered substances — could revolutionise an industry hamstrung by long clinical trials that often lead down blind alleys. Similarly, learning more about the affinity of a drug with its targeted receptor could save a lot of time.

As Dr Moll cautions, "However, both areas require billions of single-point electronic structure calculations, which in principle, the quantum computer could efficiently solve. To overcome these challenges, we need to rethink quantum algorithms completely."

Dr Moll also talked about "developing algorithms to extract additional information from the quantum wavefunction of a molecular system." In particular, He states they have "studied how to compute the forces acting on atoms and how to determine the binding energy between two molecular systems."

These advances and a deeper understanding of chemistry are precisely the work that needs to be completed to usher in a new era of pharmaceutical benefits worldwide.

On the Agenda at Quantum.Tech Boston on April 25

• "Even if a fault-tolerant quantum computer existed, we would still need algorithms for the pharmaceutical industry" - The pharmaceutical sector faces many challenges before it can realise the quantum advantage.
• "We need to rethink quantum algorithms completely if we want to support drug design" - Calculating binding strengths and predicting pharmacokinetics will take a novel approach.
• "Open research, which integrates academia and industry, will help make quantum computing an essential tool to design better drugs faster" - Collaboration is critical to a thriving quantum industry and a better tomorrow.

View the full agenda here today.

Quantum potential

The potential of quantum computing to advance humankind is much publicised. From scientists to investors, large swathes of the world can see the obvious potential in the field. Use cases are growing by the day, and McKinsey suggests the finance, automotive, chemical, and pharmaceutical industries stand to benefit the most from the technologies.

However, it's the use of the words "potential" and "promising" that most characterises quantum computing right now. While the economic possibilities are endless, there is a growing sentiment that the quantum industry could also tackle more significant issues like global warming and human suffering.

Advances are happening, but where do expert researchers like Dr Moll see the technology going? We asked him if he felt that quantum computing could be a potential game changer in the advancement of drug discovery. His answers were illuminating.

"Boehringer Ingelheim investigated quantum computing quite early as a promising technology to help us meet our purpose to transform lives for generations." Here, we see the potential of quantum chemistry to address illness and suffering and help Boehringer Ingelheim achieve its mission statement.

However, according to Dr Moll, we must put these ambitious goals in context. "For quantum computing to profoundly impact the pharmaceutical industry, quantum computers need to address a broad set of problems," he says. "One must determine thermodynamic properties that rely on large thermodynamic ensembles. For this, steps are already being made, and several routes exist to achieve this."

These large thermodynamic ensembles are a feature of statistical mechanics. In essence, they involve creating a large number of copies of a system that all exist in slightly different states . A complex issue that no one currently knows how to be solved..

The second issue he identifies might be more difficult. "Open research, which integrates academia and industry, will help make quantum computing an essential tool to design better drugs faster." For curious and altruistic minds, this second problem seems straightforward. Together, we can solve huge problems through cooperation.

Solve these two problems, and we could be well on the way to transforming the pharmaceutical world and, by extension, some of the most pressing and urgent issues in the modern age.

The role of classical computing in pharma

It can be tempting to look at new technologies as a direct replacement for our current tools, but things aren't that straightforward in the world of classical and quantum computing.

When the vacuum tube-based computers of the 1940s emerged, it seemed like they would solve any problem that was too complex or resource-intensive for the human mind. While classical hardware and software have advanced to levels scarcely imaginable in the 1940s, some issues are too advanced to solve within finite timeframes.

So, if we see the widespread emergence of quantum computers, does that mean the end for our current devices? Dr Moll doesn't think so, and he suggests, "Quantum computers will never replace classical computers to advance pharmaceuticals."

The fact remains that specific attributes of classical computers are hard to replace with their quantum counterparts. For example, quantum computers have limited numerical capabilities . While they are vastly quicker at specific tasks, they can't outperform classical computers at everything.

For Dr Moll, the question isn't whether or not one should replace the other. However, he notes, "the challenge to have them both efficiently working together still has to be overcome."

This hybrid approach is emblematic of Moll's orientation toward collaboration in his professional workflow. In theory, combining quantum and classical computing will give a more robust, flexible system for problem-solving than just using quantum computers alone.

Again, a functional version of these hybrid machines is unlikely to be achieved in the near term. But how far are we from unleashing quantum computing on the world's problems?

The Quantum Advantage

One of the persistent questions swirling around quantum space is, "when will we reach the moment of quantum advantage?" According to Dr Moll, we might have to wait. "We have not reached quantum advantage yet. For this, we might have to wait for the first fault-tolerant quantum computers."

With classical computing, bits are combined to perform calculations. If errors occur — and they occasionally do — they can be corrected by a small number of additional bits because errors are pretty rare in classical computing.

Quantum computing, on the other hand, is so complex and errors are frequent. Quantum systems always evolve into classical systems due to interaction with the outside world. If we do not correct this for this, the errors propagate and compromise the entire calculation.

This problem is not simple to solve, and as Dr Moll cautions, however, solutions are available. They need to be implemented if we are to reach a point where quantum computing becomes a mainstream prospect.

The future of quantum

The promise of quantum computing is so vast that it's natural to look over the horizon and imagine what the future holds. We asked Dr Moll for his five-year view of the industry and what will have changed by then.

Again, our present-day lack of fault-tolerant machines is a stumbling block that could influence the industry's future. Dr Moll states, "Currently, more researchers are trying to envision what algorithms for fault-tolerant quantum computers will look like."

The Threshold theorem suggests that quantum computing systems performing long calculations can be made invulnerable to noise. While error correction could provide the solution by reducing but not eliminating physical error rates, the industry is playing the waiting game.

Work in the area is happening at pace, but until more progress is made, it poses a problem for researchers trying to build applications that these machines could make possible. As Dr Moll offers, "The development of algorithms is a challenging task without quantum computers to test such algorithms."

Therein lies another issue. Researchers are busy designing algorithms for hypothetical machines, but until the tech catches up, they can't do the work of fully testing or refining their methods.

Speaking at Quantum.Tech

While there is a lot about the world of quantum computing that is uncertain, one thing we can all look forward to with assurance is listening to Dr Nikolaj Moll speaking at Quantum.Tech in Boston this April 25.

With so much interest and exciting developments in the space, we asked Dr Moll what he was most looking forward to sharing with his peers and attendees. He took a characteristically magnanimous view. "I look forward to discussing the newest algorithm improvements for quantum chemistry" before adding, "especially ways to increase the applicability of quantum computers to benefit a broader set of problems so that quantum computers can help in drug design."

For more information on the future of quantum computing in the pharmaceutical and life sciences sectors, you can hear Dr Nikolaj Moll speaking at 2.00 pm on April 25, 2023, in Marriott Copley Place in Boston, MA. Download the agenda here.

His slot starts after lunch, and he will discuss Developing quantum solutions for pharmaceutical research and development.

Illness and human suffering are among our most challenging and universal problems. Discovering and testing new drugs is one of the most compelling use cases for quantum computing. The power of quantum computing could provide a tangible pathway to understanding how the body will react to innovative substances and curing or managing a whole host of illnesses. We look forward to hearing more.

Register your place here today to join Nikolaj Moll at Quantum.Tech this April.