Researchers Michael Kuehn and Davide Vodola at BASF, the world’s largest chemical company, use quantum computing to study NTA, a compound that removes toxic metals from wastewater. They have simulated the equivalent of 24 qubits, the processing engines of a quantum computer, on GPUs and recently ran their first 60 qubit simulations on NVIDIA’s Eos H100 Supercomputer. The simulations are run on NVIDIA CUDA Quantum, a platform for programming CPUs, GPUs, and quantum computers. BASF’s quantum computing initiative, launched in 2017, also develops use cases for machine learning, logistics, and scheduling.
Quantum Computing in Chemical Research
BASF is running the simulation on NVIDIA CUDA Quantum, a platform for programming CPUs, GPUs and quantum computers, also known as QPUs. According to Vodola, this platform is flexible and user-friendly, allowing the team to build a complex quantum circuit simulation from relatively simple building blocks. The work requires significant computing power, and the NVIDIA platform is faster than CPU-based hardware for this type of simulation.
BASF’s Quantum Computing Initiative
BASF’s quantum computing initiative, which Kuehn helped launch, began in 2017. In addition to its work in chemistry, the team is developing use cases for quantum computing in machine learning, as well as optimisations for logistics and scheduling. This initiative is part of a broader trend of corporate R&D centres exploring the potential applications of quantum computing in various fields.
Expanding CUDA Quantum Community
Other research groups are also advancing science with CUDA Quantum. At SUNY Stony Brook, researchers are using it to simulate complex interactions of subatomic particles, promising new discoveries in fundamental physics. A research team at Hewlett Packard Labs is using the Perlmutter supercomputer to explore magnetic phase transition in quantum chemistry, which could reveal important details of physical processes too difficult to model with conventional techniques.
Quantum Computing in Healthcare
Support for CUDA Quantum is expanding worldwide. Classiq, an Israeli startup, has announced a new research centre at the Tel Aviv Sourasky Medical Center, Israel’s largest teaching hospital. Created in collaboration with NVIDIA, it will train experts in life science to write quantum applications that could someday help doctors diagnose diseases or accelerate the discovery of new drugs. This is an example of how quantum computing is being applied in the healthcare sector, with potential benefits for disease diagnosis and drug discovery.
“It’s the largest simulation of a molecule using a quantum algorithm we’ve ever run,” said Kuehn.
Vodola described it as “very flexible and user friendly, letting us build up a complex quantum circuit simulation from relatively simple building blocks. Without CUDA Quantum, it would be impossible to run this simulation,” he said.
“We need a lot of computing power, and the NVIDIA platform is significantly faster than CPU-based hardware for this kind of simulation,” said Kuehn.
“CUDA Quantum enables us to do quantum simulations that would otherwise be impossible,” said Dmitri Kharzeev, a SUNY professor and scientist at Brookhaven National Lab.
“As quantum computers progress toward useful applications, high-performance classical simulations will be key for prototyping novel quantum algorithms,” said Kirk Bresniker, a chief architect at Hewlett Packard Labs. “Simulating and learning from quantum data are promising avenues toward tapping quantum computing’s potential.”
Summary
Researchers Michael Kuehn and Davide Vodola have successfully used a quantum algorithm to simulate key attributes of NTA, a compound used in removing toxic metals from wastewater, a task beyond the capabilities of traditional simulations. This significant advancement in quantum computing, which involved running the largest ever simulation of a molecule using a quantum algorithm, could have far-reaching implications in fields such as chemistry, machine learning, logistics and scheduling.
- Researchers Michael Kuehn and Davide Vodola from BASF, the world’s largest chemical company, are advancing quantum computing by demonstrating how a quantum algorithm can identify key attributes of NTA, a compound used in removing toxic metals from wastewater.
- The team simulated the equivalent of 24 qubits, the processing engines of a quantum computer, on GPUs and recently ran their first 60 qubit simulations on NVIDIA’s Eos H100 Supercomputer.
- BASF is running the simulation on NVIDIA CUDA Quantum, a platform for programming CPUs, GPUs and quantum computers, also known as QPUs.
- The BASF quantum computing initiative, which started in 2017, is also developing use cases for quantum computing in machine learning, logistics and scheduling.
- Other research groups, including those at SUNY Stony Brook and Hewlett Packard Labs, are also using CUDA Quantum for their scientific advancements.
- Israeli startup Classiq has announced a new research center at the Tel Aviv Sourasky Medical Center, in collaboration with NVIDIA, to train experts in life science to write quantum applications.
- Several companies, including Oxford Quantum Circuits and Quantum Machines, are using NVIDIA Grace Hopper Superchips to power their hybrid quantum efforts.