Department of Chemistry and Indiana University Quantum Science and Engineering Center (IU-QSEC), Indiana University, Bloomington, Indiana 47405, United States.
Department of Chemistry, Department of Physics and Purdue Quantum Science and Engineering Institute, Purdue University, West Lafayette, Indiana 47907, United States.
J Chem Theory Comput. 2023 May 9;19(9):2446-2454. doi: 10.1021/acs.jctc.3c00187. Epub 2023 Apr 26.
Machine learning has had a significant impact on multiple areas of science, technology, health, and computer and information sciences. Through the advent of quantum computing, quantum machine learning has developed as a new and important avenue for the study of complex learning problems. Yet there is substantial debate and uncertainty in regard to the foundations of machine learning. Here, we provide a detailed exposition of the mathematical connections between a general machine learning approach called Boltzmann machines and Feynman's description of quantum and statistical mechanics. In Feynman's description, quantum phenomena arise from an elegant, weighted sum over (or superposition of) paths. Our analysis shows that Boltzmann machines and neural networks have a similar mathematical structure. This allows the interpretation that the hidden layers in Boltzmann machines and neural networks are discrete versions of path elements and allows a path integral interpretation of machine learning similar to that in quantum and statistical mechanics. Since Feynman paths are a natural and elegant depiction of interference phenomena and the superposition principle germane to quantum mechanics, this analysis allows us to interpret the goal in machine learning as finding an appropriate combination of paths, and accumulated path-weights, through a network, that cumulatively captures the correct properties of an -to- map for a given mathematical problem. We are forced to conclude that neural networks are naturally related to Feynman path-integrals and hence may present one avenue to be considered as quantum problems. Consequently, we provide general quantum circuit models applicable to both Boltzmann machines and Feynman path integrals.
机器学习已经对科学、技术、健康以及计算机和信息科学的多个领域产生了重大影响。随着量子计算的出现,量子机器学习已经发展成为研究复杂学习问题的一个新的重要途径。然而,在机器学习的基础方面仍存在大量的争议和不确定性。在这里,我们详细阐述了一种称为玻尔兹曼机的通用机器学习方法与费曼对量子和统计力学的描述之间的数学联系。在费曼的描述中,量子现象源于一种优雅的、加权的路径求和(或叠加)。我们的分析表明,玻尔兹曼机和神经网络具有相似的数学结构。这使得我们可以将玻尔兹曼机和神经网络中的隐藏层解释为路径元素的离散版本,并允许对机器学习进行类似于量子和统计力学中的路径积分解释。由于费曼路径是对干涉现象和与量子力学相关的叠加原理的自然而优雅的描述,因此这种分析使我们能够将机器学习的目标解释为通过网络找到合适的路径组合和累积路径权重,从而累积捕获给定数学问题的映射的正确属性。我们不得不得出结论,神经网络与费曼路径积分有着天然的联系,因此可能是被视为量子问题的一个途径。因此,我们提供了适用于玻尔兹曼机和费曼路径积分的通用量子电路模型。