Advancing Quantum Chemistry with Quantum Computing: A Pioneering Approach to Sparse Quantum State Preparation for Strongly Correlated Systems

At Qubit Pharmaceuticals, we're thrilled to introduce a pioneering breakthrough in quantum chemistry. Our dedicated team has been diligently addressing a fundamental challenge: enhancing the efficiency and accessibility of quantum chemistry simulations.?

Dive into our comprehensive study by accessing the latest preprint here.https://arxiv.org/abs/2311.03347.

Empowering Quantum's Potential: A Unified Approach

At the heart of our mission lies the endeavor to unlock the full potential of quantum computing. Computational chemistry, integral to drug discovery and material design, encounters a significant obstacle—the exponential cost escalation with the growing complexity of the systems under study. Quantum computing offers a promising solution, yet the specter of decoherence noise in quantum hardware hampers its realization. This challenge drives our core mission at Qubit Pharmaceuticals: to pioneer solutions that transform drug discovery for all patients.

Our comprehensive approach unites the strengths of classical and quantum methodologies to chart new territory in quantum-aided drug design. The foundation of this endeavor is the fusion of traditional quantum chemistry techniques with the computational might of quantum computing. Classical techniques sculpt precise representations of intricate molecular systems, creating a robust substrate for quantum procedures. This synergy not only enhances the efficiency and reliability of quantum algorithms but also forges connections between the classical and quantum dimensions of chemistry.

This dual-pronged approach redefines the landscape of quantum chemistry, making simulations more resource-efficient and propelling us into uncharted territory. By leveraging the best of both worlds, we not only optimize quantum chemistry simulations but also deepen our comprehension of quantum phenomena. Our commitment to pioneering research pushes the boundaries of what's possible in the world of quantum chemistry.

Empowering GPU Technology: Scaling the Computational Landscape

In our pursuit of scientific excellence, one of our core values, we harness the formidable computational prowess of NVIDIA GPUs. Our proprietary (multi)GPU-accelerated state-vector emulator, Hyperion HPC, amplifies the scope of our research endeavors. This technology empowers exact simulations across systems, accommodating up to 28 qubits on a single DGX-A100 (8 X GPU, 40Gb), 30++ qubits using several DGX nodes. This achievement serves as a milestone, underlining the scalability of our research endeavors and the capabilities of our in-house technology.

Quantum State Preparation and Overlap-ADAPT-VQE

Quantum State Preparation (QSP) is the bedrock of our research. Traditionally treated as a "black box" in quantum algorithms, our investigation delved into variational and non-variational techniques for preparing quantum states, particularly for strongly correlated systems. This exploration laid the foundation for our revolutionary method, Overlap-ADAPT-VQE, which surpasses current non-variational methods by orders of magnitude. This innovation reshapes quantum chemistry simulations and elevates drug development and materials science.

Sparse Quantum State Preparation for Strongly Correlated Systems

Our pursuit of advancing quantum chemistry leads us to the specialized domain of "Sparse Quantum State Preparation for Strongly Correlated Systems." This forefront of research is dedicated to a pivotal challenge within quantum computing and quantum chemistry—efficiently creating quantum states for intricately correlated molecular systems.

Strongly correlated systems, characterized by intricate electron interactions, present formidable computational hurdles. These complex quantum states are often impervious to representation and simulation by classical computers. Our research aims to craft pioneering techniques that achieve "sparsity," meaning we represent these quantum states with significantly fewer computational resources. This achievement not only streamlines quantum chemistry simulations but also opens doors to groundbreaking discoveries and innovations in drug development and materials science. It's another testament to our dedication to pioneering research, propelling us into a new era of scientific exploration and technological advancements.

In Conclusion

At Qubit Pharmaceuticals, we're unwavering in our commitment to push the boundaries of scientific knowledge. Our paper, "Sparse Quantum State Preparation for Strongly Correlated Systems," leverages both classical and quantum methods to address the challenges of quantum chemistry simulations. Join us as we continue to explore the dynamic developments in quantum computing and their far-reaching implications for diverse scientific fields.

Learn More:

Learn more about Overlap-ADAPT-VQE as a Quantum State Preparation algorithm by referring to our latest preprint https://arxiv.org/abs/2311.03347.

For a deeper comprehension, we published a first introduction of Overlap-ADAPT-VQE in Communications Physics https://www.nature.com/articles/s42005-023-01312-y