A universal programmable Gaussian Boson Sampler for drug discovery

Abstract

Gaussian Boson Sampling (GBS) exhibits a unique ability to solve graph problems, such as finding cliques in complex graphs. It is noteworthy that many drug discovery tasks can be viewed as the clique-finding process, making them potentially suitable for quantum computation. However, to perform these tasks in their quantum-enhanced form, a large-scale quantum hardware with universal programmability is essential, which is yet to be achieved even with the most advanced GBS devices. Here, we construct a time-bin encoded GBS photonic quantum processor that is universal, programmable, and software-scalable. Our processor features freely adjustable squeezing parameters and can implement arbitrary unitary operations with a programmable interferometer. Using our processor, we have demonstrated the clique-finding task in a 32-node graph, where we found the maximum weighted clique with approximately twice the probability of success compared to classical sampling. Furthermore, a multifunctional quantum pharmaceutical platform is developed. This GBS processor is successfully used to execute two different drug discovery methods, namely molecular docking and RNA folding prediction. Our work achieves the state-of-the-art in GBS circuitry with its distinctive universal and programmable architecture which advances GBS towards real-world applications.

11 pages, 3 figures

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