A universal programmable Gaussian Boson Sampler for drug discovery

TL;DR

This paper presents a universal, programmable Gaussian Boson Sampler (GBS) quantum processor capable of solving graph problems like clique-finding, and demonstrates its application in drug discovery tasks such as molecular docking and RNA folding prediction.

Contribution

The authors develop a scalable, fully programmable GBS processor with adjustable parameters, enabling practical quantum solutions for complex graph and drug discovery problems.

Findings

Successfully demonstrated clique-finding in a 32-node graph with improved success probability.

Implemented two drug discovery methods: molecular docking and RNA folding prediction.

Achieved state-of-the-art GBS circuitry with universal and programmable architecture.

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.