Classiq and Hatch have completed a proof-of-concept demonstrating a quantum-classical workflow for estimating molecular binding energy, a critical step in understanding molecular interactions with protein targets. The project, executed on Amazon Web Services (AWS) and utilizing the Classiq quantum software platform, validates a hybrid pipeline combining parallelized Density Functional Theory (DFT) calculations with a variational quantum eigensolver (VQE). This work underscores Singapore’s active pursuit of applied quantum technologies, supported by the National Quantum Strategy coordinated by the National Quantum Office. Nir Minerbi, co-founder and CEO of Classiq, said, “Quantum computing delivers value when it is connected to real workflows, real infrastructure and real operational needs,” and this project showcases how Singapore’s innovation ecosystem and Classiq’s software can advance practical quantum chemistry experimentation on AWS.
Quantum-Classical Pipeline Estimates Molecular Binding Energy via AWS Braket
The proof-of-concept project, conducted in Singapore through Hatch’s Dimension X program and utilizing Amazon Web Services (AWS) Braket, tackled the complex problem of understanding how molecules interact with protein targets. This architecture routed quantum circuits to either classical or quantum resources, allowing for efficient execution even with the limitations of current quantum processors. The team focused on estimating binding energy by calculating the energy of a protein-ligand complex, its binding pocket, and the ligand itself, ultimately combining these results to determine interaction strength. This early-stage computational prediction can significantly accelerate research by prioritizing promising molecular candidates before committing to resource-intensive laboratory testing; the workflow reduced systems of up to 100 atoms to active spaces of roughly 10 to 14 spatial orbitals, a key optimization for tractable quantum calculations.
Classiq’s platform allowed researchers to define the chemistry problem at a high level, automatically synthesizing optimized quantum circuits and supporting VQE workflow execution without manual gate-level programming. Mok Shao Hong, Hatch’s Centre Director, added that through their programs, they provide a platform for start-ups like Classiq to work directly with challenge owners and end-users, enabling them to explore the real-world viability of their solutions within Singapore’s operational environment. The successful demonstration showcases a viable path for quantum chemistry development, utilizing classical infrastructure for established computations and reserving quantum methods for the most challenging aspects of molecular modeling, with the modular design intended to accommodate more advanced algorithms as quantum hardware evolves.
Hatch is continually exploring frontier technologies, including emerging quantum capabilities, to address both current and future challenges.
Mok Shao Hong, Centre Director at Hatch
