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A universal programmable Gaussian boson sampler for drug discovery.

Shang YuZhi-Peng ZhongYuhua FangRaj B PatelQing-Peng LiWei LiuZhenghao LiLiang XuSteven Sagona-StophelEwan MerSarah E ThomasYu MengZhi-Peng LiYuan-Ze YangZhao-An WangNai-Jie GuoWen-Hao ZhangGeoffrey K TranmerYing DongYi-Tao WangJian-Shun TangChuan-Feng LiIan A WalmsleyGuang-Can Guo
Published in: Nature computational science (2023)
Gaussian boson sampling (GBS) has the potential to solve complex graph problems, such as clique finding, which is relevant to drug discovery tasks. However, realizing the full benefits of quantum enhancements requires large-scale quantum hardware with universal programmability. Here we have developed 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. Leveraging our processor, we successfully executed clique finding on a 32-node graph, achieving approximately twice the success probability compared to classical sampling. As proof of concept, we implemented a versatile quantum drug discovery platform using this GBS processor, enabling molecular docking and RNA-folding prediction tasks. Our work achieves GBS circuitry with its universal and programmable architecture, advancing GBS toward use in real-world applications.
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