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Quantum Computing in Drug Discovery

In the rapidly evolving world of 21st-century technologies, quantum computing has emerged as a revolutionary force with the potential to transform various industries, including drug discovery. The pharmaceutical sector is no stranger to the challenges of developing new drugs, which often involves complex molecular interactions and requires vast computational resources. However, quantum computing, with its unparalleled processing power, is poised to revolutionize the drug discovery process, enabling researchers to identify and develop new drugs with greater speed and accuracy.

Quantum computing relies on the principles of quantum mechanics, a branch of physics that deals with the behavior of matter and energy at the atomic and subatomic levels. Unlike classical computers, which use bits to represent information as either 0 or 1, quantum computers use quantum bits, or qubits, which can represent both 0 and 1 simultaneously. This property, known as superposition, allows quantum computers to perform multiple calculations at once, vastly increasing their processing power.

In addition to superposition, quantum computers also take advantage of another quantum mechanical property called entanglement. Entangled qubits can be correlated in such a way that the state of one qubit is dependent on the state of another, even when separated by large distances. This phenomenon enables quantum computers to perform complex calculations with greater efficiency and accuracy than classical computers.

The potential applications of quantum computing in drug discovery are vast and varied. One of the most promising areas is the simulation of molecular interactions, which is crucial for understanding how potential drug candidates interact with their target proteins in the body. Classical computers struggle with this task due to the sheer number of possible interactions and the complexity of the underlying quantum mechanics. However, quantum computers are inherently suited to handle such complex calculations, allowing researchers to simulate molecular interactions with unprecedented accuracy and speed.

Moreover, quantum computing can also aid in the optimization of drug candidates. The process of drug discovery often involves searching through vast libraries of chemical compounds to identify those with the desired properties. Quantum computers can perform this search more efficiently than classical computers, thanks to their ability to process multiple possibilities simultaneously. This increased efficiency could significantly reduce the time and cost associated with drug discovery, ultimately leading to the development of more effective treatments for various diseases.

Another potential application of quantum computing in drug discovery is the identification of new drug targets. By simulating the behavior of biological systems at the quantum level, researchers can gain a deeper understanding of the underlying mechanisms of diseases, potentially revealing novel targets for therapeutic intervention. This knowledge could pave the way for the development of new drugs that are more effective and have fewer side effects than existing treatments.

Despite the immense potential of quantum computing in drug discovery, there are still several challenges that must be overcome before it can be fully realized. One of the primary obstacles is the development of stable and scalable quantum computers, as current systems are prone to errors and can only handle a limited number of qubits. Additionally, researchers must develop new algorithms and software specifically designed for quantum computing, as existing programs are not compatible with this new technology.

In conclusion, quantum computing holds great promise for revolutionizing the drug discovery process, offering the potential to accelerate the development of new treatments and improve our understanding of complex biological systems. As researchers continue to advance this cutting-edge technology, it is likely that we will witness a new era of drug discovery driven by the unparalleled power of quantum computing.

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21st Century Technologies: Quantum Computing in Drug Discovery - CityLife

May 25, 2023 Everyone has a seat at the table when it comes to advancing quantum information research.

That was the message from a panel discussion onquantum information scienceat the 2023 meeting of the American Association for the Advancement of Science (AAAS), held from March 2-5 in Washington,DC.

The session, titledThe Human Side of Quantum Science: Policy, Access, Benefit to Humanity, focused on the intersection of quantum technology and human activity and how the scientific community can shape those interactions.

TheAAASMeeting session was organized by representatives of the U.S. Department of Energy (DOE) National Quantum Information Science Research Centers, including Q-NEXT, which is led byDOEs Argonne National Laboratory.

Quantum technologies harness special features of matter at the atomic scale and have the potential to transform society. Quantum sensors could boost our ability to diagnose disease by imaging individual cells. Quantum computers are expected to solve problems todayssupercomputerscannot.

One of the challenges facing the burgeoning field is its reputation as inaccessible, both intellectually and in terms of the equipment and resources.

Throughout the discussion, panel moderator Kate Waimey Timmerman, chief executive officer of the Chicago Quantum Exchange, asked the panelists how the scientific community is tackling the problem.

For example, she said, we need a stronger, larger workforce to advance quantum information science in the U.S. What are we doing to draw more people to quantum science?

One of the goals of the National Quantum Initiative, which spurred the establishment of 10 national quantum research centers directed byDOEand the National Science Foundation, wasto create a new generation of talent, said Charles Tahan, assistant director for quantum information science at the White House Office of Science and Technology Policy and director of the National Quantum Coordination Office.

How do you educate people so they have the skill sets to be successful? How do you inspire them to keep going? And then how do you give them the experiences throughout their career, school and so on, outside of school, that lets them see themselves as a contributor? Get over the perception that you need to have Einstein-like hair? Tahan said.Its just not true, right? There are many different types of skills and personalities and capabilities that are needed.

The national strategy for building a quantum workforce includes education partnerships to bring leading industry players, teachers, professional societies and universities together to create curricula for all levels, Tahan said. It also showcases diverse people working in the field.

This is what a person in this field is like, whether they be government or industry or academia they could look like you, he said.

Advancing quantum information science takes all kinds. Margaret Martonosi, the Hugh Trumbull Adams35 professor of computer science at Princeton University, ticked off some of the many areas of expertise needed to advance quantum technologies: chemistry, applied math and statistics, electrical engineering, computing and physics, to name a few. And you dont need a Ph.D. to contribute.

You have this opportunity to pull from a lot of different undergrad fields and to create what you might think of as a mezzanine level where theres mixing, Martonosi said.Maybe its a masters degree or maybe its some other experience, but the ability to mix and complement backgrounds to bring together these different topic areas will be exciting in terms of pulling in both academic and technical backgrounds and improving the diversity and inclusion of the field, by being willing to enable to draw from a broader set of backgrounds.

Tahan agreed, refuting the notion that an advanced understanding of quantum physics is a requirement for entering the field.

Quantum is more than quantum physics, he said.When you think about the skills needed to build a large quantum computer or sensingnetwork physics, computer science, engineering, design, so on these skill sets are valuable no matter what.

Timmerman asked about ways the scientific community is makingquantum computingaccessible to more users, noting that several companies are making their quantum capabilities available on the cloud.

By putting it on the cloud, it makes it a lot easier for almost anyone to access. Thats a big part of it, said Jerry Chow,IBMfellow and director of quantum infrastructure atIBM, which made the first quantum device available on the cloud in 2016.Certainly not everybodys going to have access to a lot of the experimental types of apparatus that it takes to test these things, so having a cloud solution and an integrated compute platform that is accessible is the first step toward truly democratizing and offering these types of services to the world.

Chow also noted thatIBMand other companies are always looking for ways to serve a wide range of users.IBM, for example, hosts global summer schools where students use software development kits such as Qiskit to run and write quantum code. Last year, over 5,000 people from over 100 countries accessed Qiskit.

Thats really the type of outreach that were trying to drive. We want to enable the world with this future of computing resource. Chow said.

You could all go and run a tiny quantum program today on other resources. Its that accessible, Martonosi told the audience.

Martonosi noted the example of robotics clubs, which have been successful in setting kids on theSTEMpath. Similar entry points could be made available for those without formal training in quantum information science.

There are also folks who are coming out from intellectual curiosity at all times in their life kindergarteners, high schoolers and 50-year-olds who are just curious and want to learn more. And I think thats all to the better, she said.Cloud-connected quantum platforms its not the same as playing soccer on a robot but it has that same aspect of being able to experiment with something and manipulate it in a more hands-on way that often pulls people in.

While building quantum capabilities in the U.S. is critical, so is international cooperation, Tahan said.

One of the pillars of our national strategy is international cooperation. Quantum has always been a global endeavor, he said.So to move science forward faster, we need to work together.

Tahan said that its better to get ahead in quantum information research by working with other countries than to lag behind the curve because were holding certain innovations so close to the vest. At the same time, we need to balance the benefits of sharing knowledge with the harms that could arise if we dont protect our intellectual and technological investments.

But we cant let that stop us from moving as fast as possible and understanding the world better, with the intention of helping people, Tahan said.Ultimately, were going to have to find ways to expand opportunity everywhere.

Because quantum information science is an emerging field that is now getting off the ground, opportunities abound.

Its that notion of being able to present at the creation, or the almost creation, of something new, Martonosi said, who mentioned that some scholars find it risky to conduct research in a field thats in its formative stages.I dont see the risk, because on the one hand, the upside is we could do something amazingly impactful. And on the other hand, even if aspects of what we work on dont fully pan out, we are always learning things, and were turning back and making use of them in the non-quantum, classical side of the computing space. To me theres very little downside and a huge upside that is very exciting.

Chow hopes that the upside of conducting research from the ground up can attract more people to quantum information science.

That aspect of it, of being able to be at this I dont think its quite the ground floor anymore but were kind of still in those first couple of floors of laying the seeds of what can really blossom from here, he said.

The field is progressing so rapidly that theres really an opportunity to make contributions in a lot of different ways, Tahan said.As a human race, we cant afford to not take advantage of talents all over the world. Because we have a lot of problems to solve together.

About Q-NEXT

Q-NEXT is a U.S. Department of Energy National Quantum Information Science Research Center led by Argonne National Laboratory. Q-NEXT brings together world-class researchers from national laboratories, universities and U.S. technology companies with the goal of developing the science and technology to control and distribute quantum information. Q-NEXT collaborators and institutions will create two national foundries for quantum materials and devices, develop networks of sensors and secure communications systems, establish simulation and network test beds, and train the next-generation quantum-ready workforce to ensure continued U.S. scientific and economic leadership in this rapidly advancing field. For more information, visithttps://q-next.org.

About Argonne National Laboratory

Argonne National Laboratoryseeks solutions to pressing national problems in science and technology. The nations first national laboratory, Argonne conducts leading-edge basic and applied scientific research in virtually every scientific discipline. Argonne researchers work closely with researchers from hundreds of companies, universities, and federal, state and municipal agencies to help them solve their specific problems, advance Americas scientific leadership and prepare the nation for a better future. With employees from more than 60 nations, Argonne is managed byUChicago Argonne,LLCfor theU.S. Department of Energys Office of Science.

The U.S. Department of Energys Office of Scienceis the single largest supporter of basic research in the physical sciences in the United States and is working to address some of the most pressing challenges of our time. For more information, visithttps://energy.gov/science.

Source: Leah Hesla, Argonne National Laboratory

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Argonne Paves the Way for a Quantum-Inclusive Future at AAAS ... - HPCwire

Quantum physics can sometimes seem almost metaphysical, but even the field that introduced spooky action at a distance is grounded in the tangible world of computers, networks and sensors.

To usher in the next era of quantum technology, researchers need specialized, made-to-spec equipment that can crunch data faster and bring the field farther.

In a show of Pitts dedication to lead the way, the Universitys Strategic Advancement Fund has approved its first loan, $11.6 million, to support the establishment of the Western Pennsylvania Quantum Information Core (WPQIC). This cross-disciplinary, multi-institution effort will position the University and its partners at the forefront of the field.

More than 10 years ago, Pitt established the Pittsburgh Quantum Institute, a collaboration among faculty from Pitt, Carnegie Mellon University and Duquesne University. Last year the institute established its first agreements with industry partners in service of commercialization.

The core will allow the entire region to level up to a more comprehensive and integrated platform for quantum experimentation across a range of fundamental physics and emerging applications, said Rob A. Rutenbar, Pitts senior vice chancellor for research.

Pitt is at the leading edge of quantum education, offering one of the first undergraduate degrees in the field. Now it will be a hub where students, researchers and industry partners come together to forge the underpinnings of a stronger quantum information science and engineering (QUISE) discipline.

The core is a natural progression for Pitt, which has been dedicated to cutting-edge quantum information science and engineering research, said Rob Cunningham, vice chancellor for research infrastructure. This is the natural next step.

To continue to lead, however, researchers need specialized equipment: correlated photon counters, machinesthat allow for work to be done in a vacuum and refrigerators that can keep temperatures just a touch above absolute zero.

There are many ways to build this quantum hardware.

What unites all these disparate techniques is that they are hard, said Michael Hatridge, a physics professor in the Kenneth P. Dietrich School of Arts and Sciences, a quantum-computer builder and the inaugural director of the WPQIC.

The core's job is to make them merely super tough. By bringing together these amazing, modern instruments, we should be able to make big strides in quantum research, Hatridge said.

The WPQIC will support faculty by providing this state-of-the-art instrumentation and adding staff. These expanded capabilities will allow Pitt to continue to grow its program offerings in many areas of QUISE, providing a unique opportunity for all students, researchers and faculty to use tools most researchers cant regularly access.

Quantum science is not solely an endeavor for the physicist, and so investments will be made in existing facilities in the departments of chemistry and physics in the Dietrich School, the Swanson School of Engineering and the School of Computing and Information. A new, central facility will enable even more collaborative research.

The WPQIC embodies the core of the Universitys purpose as outlined in its strategic initiative, the Plan for Pitt, by helping provide the best opportunities for students and staff while bringing to the region an industry that will only continue to grow. This vision one of new industry ecosystems and the opportunities they bring is shared by Mayor Ed Gainey.

Pittsburgh has been able to thrive in large part because of its ability to embrace cutting-edge technology, said Gainey. Thats why I support the Western Pennsylvania Quantum Information Core at the University of Pittsburgh. It will help develop a quantum-ready workforce primed to make novel discoveries and develop new industries that will benefit everyone in the region.

As more projects are supported, the University and the region will continue to see growth.

As the first initiative to receive [this strategic funding], the Western Pennsylvania Quantum Information Core reflects the Universitys commitment to Pitts leadership in quantum information science, said Senior Vice Chancellor and Chief Financial Officer Hari Sastry. It is an excellent example of how the University can use the fund to invest in strategic initiatives that will enhance Pitts strong research reputation.

Brandie Jefferson, photography by Aimee Obidzinski

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Western Pa. is set to 'level up' its quantum capabilities with an $11.6 ... - University of Pittsburgh

The American semiconductor giant, NVIDIA, unveiled on Monday morning a supercomputer named Israel-1, estimated to be worth hundreds of millions of dollars.

According to the company, it is the most powerful supercomputer in Israel and one of the most powerful on earth. It includes 2,048 H100 graphic processors and 2,560 BlueField-3 DPU chips, all developed locally.

The stated purpose of the new supercomputer is to facilitate collaborations with industry, support internal R&D, and serve as a showcase for building high-performance computers based on NVIDIA's new Spectrum-X platform.

A supercomputer is an exceptionally powerful entity, composed of thousands of processors, used for performing highly complex tasks, including the development of generative artificial intelligence applications and quantum computing, as well as running scientific simulations.

The main advantage to having a supercomputer in Israel is primarily that local users no longer need to pre-order processing time on scattered supercomputers worldwide.

Currently, supercomputer facilities rent out their usage time to external clients. Of course, availability corresponds to payment, making the use of this technology expensive and cumbersome.

An Israeli supercomputer can greatly streamline processes for local entities and accelerate their research and development endeavors.

The establishment of the supercomputer in Israel marks a significant milestone, introducing an internationally recognized infrastructure that surpasses the standard capabilities found in the local industry.

Israel-1, unveiled at the recent Computex conference in Taiwan, is poised to deliver exceptional AI performance, reaching up to 8 exaflops (equivalent to 10 raised to the power of 18, a quintillion). This achievement positions it among the world's fastest supercomputers for executing artificial intelligence computations.

The timing of this announcement is significant. In recent years, Israel has successfully attracted prominent tech giants like Google, Amazon, Oracle and Microsoft, all of whom have established their own local cloud computing systems.

To facilitate the establishment of these data centers, local telecommunications companies have partnered with these tech giants to create high-speed fiber-optic communication infrastructures, connecting Israel to both Asia and Western Europe with remarkably low latency.

Although NVIDIA's primary focus for Israel-1 is on demonstrations and internal usage, when asked by Ynet, the company did not rule out the possibility of also catering to customers in neighboring countries within the region.

Nvidia's initiative is distinct in that it does not involve any state investment, despite the previous announcement by the Bennett-Lapid government last year regarding the allocation of funds for an Israeli supercomputer project, estimated at approximately $78 million.

However, given the typical uncertainties that arise following a change in Israel's government, it remains unclear to what extent this budget will be used for the development and construction of the supercomputer.

In fact, Nvidia's announcement could potentially further postpone the establishment of the supercomputer, as the government may prefer to encourage private sector investments in the field rather than relying solely on the current state budget, which may not be sufficient.

By year's end, the company plans to have Israel-1 up and running at its own facility. While Nvidia has not disclosed comprehensive details concerning the expenses and specific functions of the supercomputer, as the launch date draws near, more information likely will be made available.

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Accelerating innovation: Israel welcomes cutting-edge supercomputer - Ynetnews

WASHINGTON When I talked to Rahm Emanuel, the U.S. ambassador to Japan, near midnight Wednesday my time Thursday afternoon in Japan he was at the Marine Corps Air Station in Iwakuni, waiting for President Joe Biden to land in Air Force One.

Biden is in Japan for the G7 Hiroshima Summit a meeting of the nations with the biggest economies.

The Group of Seven nicknamed the G7 consists of the U.S., Canada, France, Germany, Italy, Japan and the United Kingdom.

The summit is dealing with, among other things, the Ukraine war, with the G7 members installing more sanctions to try to financially starve the Russian war machine; economic security and the threat from China; and nuclear non-proliferation and nuclear disarmament.

Hiroshima was destroyed when, at 2:45 a.m. on Monday, Aug. 6, 1945, the U.S. dropped the worlds first atomic bomb.

The occasion of our brief interview before Emanuel greeted Biden on the tarmac was to discuss a deal Emanuel put together where he got IBM and Google to, combined, put up $150 million for the University of Chicago and the University of Tokyo to study ways to make more powerful quantum computing.

What this means for the city of Chicago is this, Emanuel said: This puts Chicago in the lead in the field of quantum. The University of Chicago is now one of the premier schools worldwide in quantum research, which will pay dividends for generations economically.

The emerging field of quantum computing, according to the Department of Energy, may revolutionize our ability to solve problems that are hard to address with even the largest supercomputers.

The agreements between the schools will be formalized at the G7 on Sunday, with, among others, the U. of C. president, Paul Alivisatos, in attendance.

Emanuel, the former Chicago mayor, won Senate confirmation for this post on Dec.18, 2021, shortly after moving to Tokyo to start a new chapter in a career where, before landing in City Hall and serving two terms as mayor, he was a House member and former President Barack Obamas first chief of staff.

The origins of this new partnership stem from a lunch Emanuel had with the University of Tokyo president, where Emanuel learned about that schools quantum computing program.

Emanuel was aware from his time as mayor that the U. of C. was already a leader in the area of quantum information and technology, so he asked the Tokyo school president, What do you think about a partnership?

After that, Emanuel said he reached out to Tom Pritzker, whose family charities have heavily supported research at the U. of C. in 2019 the Pritzker Foundation pledged $100 million for the new Pritzker School of Molecular Engineering, which has made quantum technology a focus.

To get to the bottom line, Emanuel said he promised to find new funding that turned out to be IBM and Google to make the quantum computing collaboration a reality.

IBM is giving, over 10 years, $100 million to develop according to the U. of C. the worlds first quantum-centric supercomputer. Google is putting up $50 million to, again according to the U. of C., support quantum computing research and to help train the quantum workforce of the future.

In our faith, we would call it matchmaking, Emanuel told me about his role in taking this project from a concept to raising the $100 million and $50 million to make it happen.

Most of the U. ofC. work stemming from this collaboration will be centered at the William Eckhardt Research Center, at 57th and Ellis. The U. of C. is part of an evolving quantum research ecosystem, with the network including the Argonne and Fermi national labs, based in the Chicago suburbs; the University of Illinois, Urbana-Champaign; Northwestern University; and the University of Wisconsin-Madison.

I asked Emanuel about the impact of discussing nuclear weapons in Hiroshima.

Obviously, the setting itself speaks to nuclear non-proliferation, but it also speaks to deterrence. I think the main thing to think about, said Emanuel, who has been to Hiroshima four times, is the city has multiple meanings, not a singular meaning.

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Rahm Emanuel crafts $150 million quantum computing research deal with U. of Chicago, U. of Tokyo - Chicago Sun-Times