Quantum-enhanced design for materials and chemistry

Quantum computers are a rapidly emerging technology with the ability to model microscopic systems far more accurately than current computing capabilities. Quantum computers inherently include the quantum coherence that is exponentially hard (and thus infeasible) to simulate with conventional high-performance computers (HPCs) as the problem complexity increases (e.g. number of interacting particles in the material, or number of orbitals in the molecule). Existing methods for molecular modelling trade accuracy (predictability of the model) against runtime. For example, linear scaling density functional theory (DFT) is super-fast and very successful for modelling large systems but there are plenty of examples where the predictions made by linear scaling DFT are completely off (e.g. predicting a conductor when the system is known to be an insulator).

Researchers will develop a reinforcement learning system by taking advantages of both machine learning and quantum computing for highly efficient and effective drug discovery and new material design. In the system, the agent approximates value function and policy using deep neural networks, and the molecular modelling using quantum computer can be viewed as the external "environment". The platform targets a desired material property or targets binding energies in drug design. Candidate materials/drugs are proposed by the learning agent and their properties computed on the quantum computer. The procedure is iterated to converge to optimal value function and policy which will be used to design new materials/drugs that would be suitable for testing in the laboratory.

Project team

Steve Brierley, Riverlane Research, UK

Steve Brierley is the CEO and Founder of Riverlane. Steve is a global leader in the commercialization of quantum computers and sits on the UK government's Quantum Computing Expert Group. He spent almost a decade in the intelligence community and as a Senior Research Fellow at the University of Cambridge leading major research projects in quantum computing.

Find out more about Steve Brierley.

Joseph Emmerson, Quantum Benchmark, Ontario

Joseph is the CEO, Founder and Chief Scientist at Quantum Benchmark. He is a world-leading authority in quantum computing who pioneered the current industry-standard methods of error characterization for quantum computing hardware.

Find out more about Joseph Emmerson.

Hsu Kiang (James) Ooi, National Research Council of Canada

James Ooi's research interest is in mathematical modelling and simulations of dynamical systems. He obtained his Master of Science in Electrical Engineering (MSEE) and PhD in Biomedical Engineering from the University of Texas at Dallas, followed by postdoctoral training at the University of Ottawa. He then joined IBM Canada and worked on high-performance computing research before joining the NRC. At the NRC-Fields Mathematical Sciences Collaboration Centre, James is pursuing interdisciplinary research projects applying techniques from mathematical modelling, machine learning and quantum computing for disease modelling, material and drug discoveries.