arXiv:2412.09423quant-phcs.LG2024-12被引 2

用少量数据精准预测分子激发态性质,适合当前量子设备。

Data Efficient Prediction of excited-state properties using Quantum Neural Networks

  • 结合量子神经网络与经典神经网络,从基态推算激发态
  • 仅需少量训练数据,测试误差比经典模型低两个数量级
  • 算法适配现有量子硬件,可高效计算过渡能与偶极矩

理解复杂分子激发态的性质对诸多化学与物理过程至关重要,但其计算成本远高于基态。本文提出一种量子机器学习模型,从分子基态出发,预测不同几何构型下的激发态性质。模型由对称性不变的量子神经网络与传统神经网络构成,仅需少量训练数据即可实现高精度预测。该方法完全兼容当前的近似量子计算(NISQ)设备:通过参数量与分子轨道数线性相关的量子电路,结合参数化测量算符,显著减少所需测量次数。我们在三个不同体系上进行基准测试:含4个轨道的H₂、5个轨道的LiH和6个轨道的H₄,预测其激发态跃迁能量与跃迁偶极矩。结果显示,该方法在多数情况下优于仅依赖经典特征的支持向量机、高斯过程和神经网络,测试均方误差降低达两个数量级。

原文摘要 · Abstract (English)

Understanding the properties of excited states of complex molecules is crucial for many chemical and physical processes. Calculating these properties is often significantly more resource-intensive than calculating their ground state counterparts. We present a quantum machine learning model that predicts excited-state properties from the molecular ground state for different geometric configurations. The model comprises a symmetry-invariant quantum neural network and a conventional neural network and is able to provide accurate predictions with only a few training data points. The proposed procedure is fully NISQ compatible. This is achieved by using a quantum circuit that requires a number of parameters linearly proportional to the number of molecular orbitals, along with a parameterized measurement observable, thereby reducing the number of necessary measurements. We benchmark the algorithm on three different molecules with three different system sizes: $H_2$ with four orbitals, LiH with five orbitals, and $H_4$ with six orbitals. For these molecules, we predict the excited state transition energies and transition dipole moments. We show that, in many cases, the procedure is able to outperform various classical models (support vector machines, Gaussian processes, and neural networks) that rely solely on classical features, by up to two orders of magnitude in the test mean squared error.

量子机器学习激发态小样本NISQ

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