Kvantify Leverages Gefion Supercomputer to Revolutionize Quantum Computing Simulation for Drug Discovery

Kvantify, a Danish company developing quantum software for chemistry and drug discovery, has partnered with the Danish Centre for AI Innovation (DCAI) to use its AI supercomputer Gefion for simulating quantum computers at scale. This collaboration enables Kvantify to run large-scale simulations optimized for chemistry problems, including drug design and enzyme engineering, leveraging Gefion’s GPU-accelerated infrastructure capable of exaflop performance. The partnership underscores the role of classical computing in advancing quantum research and development.

Kvantify will use Gefion’s GPU-accelerated infrastructure to run and scale its novel simulator, which is optimized for chemistry problems. The company’s software includes proprietary algorithms essential for accurately modeling molecular systems and reaction pathways relevant to drug design and enzyme engineering.

Casper Kirkegaard, Head of Engineering at Kvantify, highlighted that “Gefion provides exaflop class performance for AI, and its specialized hardware happens to also be perfectly suited for simulated quantum computing.” This capability allows Kvantify to “simulate future quantum computers today,” with current efforts focused on industry-relevant molecules like penicillin using hundreds of qubits.

This collaboration showcases Gefion’s broader role as an infrastructure backbone for emerging quantum R&D. The supercomputer provides the computational power needed to simulate, test, and refine quantum algorithms, enabling researchers to accelerate breakthroughs across various fields from materials science to optimization problems.

Nadia Carlsten, CEO of DCAI, emphasized that “Gefion was built to push the boundaries of what’s possible with AI infrastructure,” and Kvantify demonstrates how “that same AI hardware can deliver impact in quantum computing.”

Hans Henrik Knudsen, CEO of Kvantify, noted that “Simulating quantum computers is a fundamental step toward unlocking their real-world potential,” and that Gefion allows this “at a scale and speed we’ve never had before.” This capability will “directly accelerate the development of quantum algorithms and open new possibilities for future applications in science and technology.”

The partnership highlights Gefion’s versatility beyond machine learning, extending to quantum simulation, molecular modeling, and next-generation HPC workflows. It also reflects the broader trend of convergence between quantum research and classical infrastructure to address today’s most complex scientific challenges.