论文标题
通用可编程的高斯玻色子采样器,用于药物发现
A universal programmable Gaussian Boson Sampler for drug discovery
论文作者
论文摘要
高斯玻色子采样(GBS)具有解决图形问题的独特能力,例如在复杂图中查找集团。值得注意的是,许多药物发现任务都可以视为汇总发现过程,使其可能适合量子计算。但是,要以其量子增强形式执行这些任务,具有通用可编程性的大规模量子硬件至关重要,即使使用最先进的GBS设备,也尚待实现。在这里,我们构建了一个通用,可编程和软件量表的时间键编码的GBS光子量子处理器。我们的处理器具有可自由调节的挤压参数,并且可以通过可编程干涉仪实现任意统一操作。使用我们的处理器,我们在32节点图中演示了集团找到任务,在那里我们发现了最大加权集团,与经典采样相比,成功的概率大约是成功概率的两倍。此外,开发了多功能量子药物平台。该GBS处理器成功地用于执行两种不同的药物发现方法,即分子对接和RNA折叠预测。我们的工作通过其独特的通用和可编程的体系结构实现了GBS电路中的最新作品,将GBS推向了现实世界的应用。
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.