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arXiv:1912.06184 · Entropy

Hybrid Quantum-Classical Neural Network for Calculating Ground State Energies of Molecules

Rongxin Xia, Sabre Kais

Published Jul 29, 2020• 45 citations
arXivHTMLPDF

Abstract

We present a hybrid quantum-classical neural network that can be trained to perform electronic structure calculation and generate potential energy curves of simple molecules. The method is based on the combination of parameterized quantum circuits and measurements. With unsupervised training, the neural network can generate electronic potential energy curves based on training at certain bond lengths. To demonstrate the power of the proposed new method, we present the results of using the quantum-classical hybrid neural network to calculate ground state potential energy curves of simple molecules such as H2, LiH, and BeH2. The results are very accurate and the approach could potentially be used to generate complex molecular potential energy surfaces.

DOI
10.3390/e22080828

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We present a hybrid quantum-classical neural network that can be trained to perform electronic structure calculation and generate potential energy curves of simple molecules. The method is based on the combination of parameterized quantum circuits and measurements. With unsupervised training, the neural network can generate electronic potential energy curves based on training at certain bond lengths. To demonstrate the power of the proposed new method, we present the results of using the quantum-classical hybrid neural network to calculate ground state potential energy curves of simple molecules such as H2, LiH, and BeH2. The results are very accurate and the approach could potentially be used to generate complex molecular potential energy surfaces.
Abstract This paper addresses the challenge of accurately predicting the ground-state energy of the hydrogen molecule (H2), a fundamental problem in quantum chemistry that demands high precision and efficient computation. Traditional classical methods, such as Full Configuration Interaction (FCI), provide accurate results but are computationally expensive and scale poorly with system size. To overcome these limitations, we propose a hybrid quantum-classical approach based on Quantum Neural Networks (QNNs) trained on high-precision FCI data. Our method encodes interatomic distances into parameterized quantum circuits and employs classical optimization to learn the complex energy landscape of H2 across a wide range of molecular geometries. The QNN model achieves energy predictions that closely match reference FCI values with minimal deviation, while significantly reducing quantum resource requirements compared to conventional quantum algorithms. This work demonstrates the potential of QNNs as scalable and efficient tools for quantum chemistry, laying the groundwork for future applications to larger and more complex molecular systems.
Reflecting the increasing interest in quantum computing, the variational quantum eigensolver (VQE) has attracted much attentions as a possible application of near-term quantum computers. Although the VQE has often been applied to quantum chemistry, high computational cost is required for reliable results because infinitely many measurements are needed to obtain an accurate expectation value and the expectation value is calculated many times to minimize a cost function in the variational optimization procedure. Therefore, it is necessary to reduce the computational cost of the VQE for a practical task such as estimating the potential energy surfaces (PESs) with chemical accuracy, which is of particular importance for the analysis of molecular structures and chemical reaction dynamics. A hybrid quantum-classical neural network has recently been proposed for surrogate modeling of the VQE [Xia et alet\ alet al, Entropy 22, 828 (2020)]. Using the model, the ground state energies of a simple molecule such as H2 can be inferred accurately without the variational optimization procedure. In this study, we have extended the model by using the subspace-search variational quantum eigensolver procedure so that the PESs of the both ground and excited state can be inferred with chemical accuracy. We also demonstrate the effects of sampling noise on performance of the pre-trained model by using IBM's QASM backend.
Abstract Considering recent advancements and successes in the development of efficient quantum algorithms for electronic structure calculations—alongside impressive results using machine learning techniques for computation—hybridizing quantum computing with machine learning for the intent of performing electronic structure calculations is a natural progression. Here we report a hybrid quantum algorithm employing a restricted Boltzmann machine to obtain accurate molecular potential energy surfaces. By exploiting a quantum algorithm to help optimize the underlying objective function, we obtained an efficient procedure for the calculation of the electronic ground state energy for a small molecule system. Our approach achieves high accuracy for the ground state energy for H 2 , LiH, H 2 O at a specific location on its potential energy surface with a finite basis set. With the future availability of larger-scale quantum computers, quantum machine learning techniques are set to become powerful tools to obtain accurate values for electronic structures.
Identifying quantum phases of matter is key to understanding strongly correlated materials, but remains a challenging task for both conventional computers and current quantum processors. Here, we introduce and implement a hybrid quantum-classical neural network for quantum phase recognition by combining a hardware-efficient parameterized quantum circuit and a feedforward neural network. We jointly train both components with superconducting quantum hardware in the optimization loop, to experimentally demonstrate a classifier for the quantum phases of surface code lattices with up to 4x4 sites in a magnetic field. To learn nonlocal features of the topological phase, we train the hybrid neural network to distinguish topological ground states of the surface code from a featureless ensemble of product states. This allows the trained classifier to distinguish topological ground states from randomly chosen product states, even when subjected to any single-qubit Pauli error. The classifier reaches accuracies above 85% in single-shot measurements, and above 99% when averaging over ten measurements. We expect hybrid neural networks such as the one presented here to be a promising approach for characterizing quantum states in scenarios where classical methods exhibit an unfavorable scaling of sample complexity.
The potential energy surface (PES) of molecules with respect to their nuclear positions is a primary tool in understanding chemical reactions from first principles. However, obtaining this information is complicated by the fact that sampling a large number of ground states over a high-dimensional PES can require a vast number of state preparations. In this work, we propose using a generative quantum machine learning model to prepare quantum states at arbitrary points on the PES. The model is trained using quantum data consisting of ground-state wavefunctions associated with different classical nuclear coordinates. Our approach uses a classical neural network to convert the nuclear coordinates of a molecule into quantum parameters of a variational quantum circuit. The model is trained using a fidelity loss function to optimize the neural network parameters. We show that gradient evaluation is efficient and numerically demonstrate our method's ability to prepare wavefunctions on the PES of hydrogen chains, water, and beryllium hydride. In all cases, we find that a small number of training points are needed to achieve very high overlap with the groundstates in practice. From a theoretical perspective, we further prove limitations on these protocols by showing that if we were able to learn across an avoided crossing using a small number of samples, then we would be able to violate Grover's lower bound. Additionally, we prove lower bounds on the amount of quantum data needed to learn a locally optimal neural network function using arguments from quantum Fisher information. This work further identifies that quantum chemistry can be an important use case for quantum machine learning.
With increasing maturity of quantum computers, standard methods for characterizing global properties of their output quantum states via direct measurements and classical post-processing are becoming increasingly impractical due to large measurement costs. Although quantum neural networks could directly process quantum states to identify underlying characteristics with reduced measurement efforts, they often require deep quantum circuits that cannot be implemented on existing devices. To overcome these challenges, we introduce a hybrid quantum-classical neural network that consists of a shallow parameterized quantum circuit, measurements, and a classical neural network. The parameterized quantum circuit performs a nonlocal transformation of the measurement basis, which is jointly trained with the classical neural network to maximize the statistical distance between data obtained by measuring different quantum states. Using supervised learning, we demonstrate that the hybrid neural network distinguishes the topological phase of the surface code from a symmetry-enriched topological phase and random product states. Moreover, this hybrid neural network reduces both inference and training sample complexities of recognizing the topological phase by approximately one order of magnitude compared to a classical neural network trained on randomized Pauli measurements. As this hybrid neural network features a shallow quantum circuit that can be readily implemented on existing quantum computers, it enables the efficient characterization of complex quantum states.