Drug discovery with quantum machine learning

Ahead of our quantum workshop at the International Supercomputing Conference, we are sharing research on virtual screening for drug discovery using quantum computing by Stefano Mensa, our Advanced Computing and Emerging Technologies Team Leader and IBM Quantum.

Credit: Adobe Stock 

The early stages of a drug discovery process are notoriously expensive and time-consuming. Virtual screening is an important computational tool that can accelerate the discovery of novel therapeutics while reducing associated costs. Quantum computing can support the drug discovery process to become more accurate and efficient by improving virtual screening.  

As a part of the Hartree National Centre for Digital Innovation (HNCDI) Emerging Technology programme Stefano Mensa and IBM Quantum collaborators demonstrated a proof-of-concept about the benefits of quantum computing. Their latest research paper details how their quantum-integrated workflow can provide an advantage in classifying compared to state-of-art classical machine learning and deep learning algorithms for virtual screening in drug discovery.  

Recent progress in the field of quantum machine learning (QML) has shown the capability to process complex data more efficiently than its classical computing counterparts. This research leverages the high-dimensional Qubit Hilbert space and uses QML to utilise the rich structure of quantum states for a more expressive representation of data. This depicts the data in more detail and in a way that could lead to better class separation, making it easier to recognise active and inactive drugs.  With this research looking into how quantum can offer an advantage in the time taken to train computational models and improve the accuracy of identifying potential drugs in digital databases. 


Hybrid classical-quantum integrated machine learning framework for virtual screening in drug discovery diagram from the research paper. 

One of the key aims of HNCDI is to demystify, de-risk, develop, and deploy emerging technologies, including quantum computing. Quantum computing is an evolving field that has been gaining attention and investment worldwide to discover potential applications. It offers the ability to revolutionise computing, enabling faster and more efficient solutions to complex problems. Quantum computing is still in the early stages of development, and its possible applications are not yet fully understood but it already shows the capability to transform research and development across industries from healthcare to logistics. 

On 25 May 2023 the Hartree Centre will be hosting a Quantum and Hybrid Quantum-Classical Computing Approaches workshop at the International Supercomputing Conference (ISC) in Hamburg, Germany. The workshop will discuss how combining quantum computing strategies with the currently available classical HPC approaches might provide better performance by improving the speed and accuracy of their simulations. It will also cover the importance of preparing the marketplace for the new technologies and educating businesses, the public sector and governments about the potential uses and benefits of quantum computing. 


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