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arXiv 2003.14273quant-phcond-mat.dis-nnphysics.chem-ph
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重构量子分子转子基态

Reconstructing quantum molecular rotor ground states

Isaac J. S. De Vlugt, Dmitri Iouchtchenko, Ejaaz Merali, Pierre-Nicholas Roy, Roger G. Melko

摘要:

可以合成C $_{60}$的纳米分子组装体以封闭偶极分子。这种内富勒烯的低温状态由量子力学转子描述,其是具有更高维局部希尔伯特空间的量子信息设备的候选者。内富勒烯阵列的实验探索正值机器学习技术被迅速采用来表征、验证和从测量数据重建量子态的时候。在本文中,我们开发了一种策略,用于重建的基态链的偶极转子使用限制玻尔兹曼机(RBM)适合训练的数据从高维希尔伯特空间。我们展示了从自由转子本征态基础上训练数据的RBM准确生成能量期望值,并探索了各种链长和偶极相互作用强度所需的学习资源。最后,我们证明了由于在采样过程中施加对称性的困难,RBM实现的准确性的根本限制的证据。我们讨论了在未来克服这种限制的可能途径,包括进一步发展自回归模型,如用于量子态重建的递归神经网络。

英文摘要:

Nanomolecular assemblies of C$_{60}$ can be synthesized to enclose dipolar molecules. The low-temperature states of such endofullerenes are described by quantum mechanical rotors, which are candidates for quantum information devices with higher-dimensional local Hilbert spaces. The experimental exploration of endofullerene arrays comes at a time when machine learning techniques are rapidly being adopted to characterize, verify, and reconstruct quantum states from measurement data. In this paper, we develop a strategy for reconstructing the ground state of chains of dipolar rotors using restricted Boltzmann machines (RBMs) adapted to train on data from higher-dimensional Hilbert spaces. We demonstrate accurate generation of energy expectation values from an RBM trained on data in the free-rotor eigenstate basis, and explore the learning resources required for various chain lengths and dipolar interaction strengths. Finally, we show evidence for fundamental limitations in the accuracy achievable by RBMs due to the difficulty in imposing symmetries in the sampling procedure. We discuss possible avenues to overcome this limitation in the future, including the further development of autoregressive models such as recurrent neural networks for the purposes of quantum state reconstruction.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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