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arXiv:1912.11509 · Applied Physics Letters

Evaluation of the spectrum of a quantum system using machine learning based on incomplete information about the wavefunctions

Gennadiy N Burlak

Published Jan 13, 2020• 3 citations
arXivHTMLPDF

Abstract

We propose an effective approach for rapid estimation of the energy spectrum of quantum systems with the use of the machine learning (ML) algorithm. In the ML approach (backpropagation), the wavefunction data obtained from experiments are interpreted as the attribute class (input data), while the spectrum of quantum numbers establishes the label class (output data). To evaluate this approach, we employ two exactly solvable models with the random modulated wavefunction amplitude. The random factor allows modeling the incompleteness of information about the state of quantum system. The trial wave functions are fed into the neural network, with the goal of making prediction about the spectrum of quantum numbers. We found that in such a configuration, the training process occurs with rapid convergence if the number of analyzed quantum states is not too large. The two qubit entanglement is studied as well. The accuracy of the test prediction (after training) reached 98%. It is considered that the ML approach opens up important perspectives to plane the quantum measurements and optimal monitoring of complex quantum objects.

DOI
10.1063/1.5136251

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We propose an effective approach for rapid estimation of the energy spectrum of quantum systems with the use of the machine learning (ML) algorithm. In the ML approach (backpropagation), the wavefunction data obtained from experiments are interpreted as the attribute class (input data), while the spectrum of quantum numbers establishes the label class (output data). To evaluate this approach, we employ two exactly solvable models with the random modulated wavefunction amplitude. The random factor allows modeling the incompleteness of information about the state of quantum system. The trial wave functions are fed into the neural network, with the goal of making prediction about the spectrum of quantum numbers. We found that in such a configuration, the training process occurs with rapid convergence if the number of analyzed quantum states is not too large. The two qubit entanglement is studied as well. The accuracy of the test prediction (after training) reached 98%. It is considered that the ML approach opens up important perspectives to plane the quantum measurements and optimal monitoring of complex quantum objects.
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.
Quantum entanglement is a key resource in quantum computing and quantum information processing tasks. However, its quantification remains a major challenge since it cannot be directly extracted from physical observables. To address this issue, we study a few machine-learning based models to estimate the amount of entanglement in two-qubit as well as three-qubit systems. We use measurement outcomes as the input features and entanglement measures as the training labels. Our models predict entanglement without requiring the full state information. This demonstrates the potential of machine learning as an effcient and powerful tool for characterizing quantum entanglement
Abstract Despite the complexity of quantum systems in the real world, models with just a few effective many-body states often suffice to describe their quantum dynamics, provided decoherence is accounted for. We show that a machine learning algorithm is able to construct such models, given a straightforward set of quantum dynamics measurements. The effective Hilbert space can be a black box, with variations of the coupling to just one accessible output state being sufficient to generate the required training data. We demonstrate through simulations of a Markovian open quantum system that a neural network can automatically detect the number N of effective states and the most relevant Hamiltonian terms and state-dephasing processes and rates. For systems with N ⩽ 5 we find typical mean relative errors of predictions in the 10 % range. With more advanced networks and larger training sets, it is conceivable that a future single software can provide the automated first stop solution to model building for an unknown device or system, complementing and validating the conventional approach based on physical insight into the system.
Quantum phase estimation is one of the most fundamental and useful quantum computing algorithms available to researchers, but traditional methods for estimating the phase of a unitary operator acting on its eigenvalue leave information about the phase contained in all of the output from a quantum computer unused. Mean squared error (MSE) for such a scheme is 0.03 for simulated data with and without noise. Machine learning with classical methods, like linear regression (MSE=0.011 for noisy data and 0.0043 for noise-free data) and random forests (MSE=0.01 for noisy data and 0.006 for noise-free data) increase the accuracy of the estimation drastically without requiring additional qubits like the traditional approach. However, neural networks reduce this number further (MSE=0.0077) in the case of noisy data and with noise-free data (MSE=0.003). Examining the performance of neural networks with different modifications also yields insight into their performance on quantum computing output that could be generalized to output from other algorithms and on quantum computers with different numbers of qubits.
Quantum information technologies provide promising applications in communication and computation, while machine learning has become a powerful technique for extracting meaningful structures in "big data." A crossover between quantum information and machine learning represents a new interdisciplinary area stimulating progress in both fields. Traditionally, a quantum state is characterized by quantum-state tomography, which is a resource-consuming process when scaled up. Here we experimentally demonstrate a machine-learning approach to construct a quantum-state classifier for identifying the separability of quantum states. We show that it is possible to experimentally train an artificial neural network to efficiently learn and classify quantum states, without the need of obtaining the full information of the states. We also show how adding a hidden layer of neurons to the neural network can significantly boost the performance of the state classifier. These results shed new light on how classification of quantum states can be achieved with limited resources, and represent a step towards machine-learning-based applications in quantum information processing.
k-entanglement, including entanglement relative to full separability and genuinely multipartite entanglement, is a fundamental quantum resource in multipartite quantum systems. Its identification and quantification play essential roles in quantum information processing, quantum simulation, and quantum metrology. However, the practical computation of rigorous k-entanglement measures remains highly challenging due to the need for high-dimensional optimization. In this work, we propose a machine-learning-based surrogate framework for approximating the witness-based k-entanglement measure Ew(k,n). The numerical evaluation of the computationally realized quantity E˜w(k,n)(ρ) is reformulated as a supervised regression problem, where the input is the density matrix ρ and the labels are obtained from finite witness databases. The framework combines multilayer perceptrons (MLPs), convolutional neural networks (CNNs), and light gradient boosting machine (LightGBM) through a stacking ensemble. Numerical experiments are performed for 3- and 4-qubit systems as representative demonstrations of the proposed workflow. The results show that the learned models achieve high predictive accuracy in terms of MAE, MSE, and R2, while providing millisecond-level inference for single-state evaluation. Werner state tests serve as symmetric benchmark checks, and an additional four-qubit noisy circuit-generated state family, obtained from finite-depth circuit preparation followed by local amplitude-damping noise, is used as a structured physical test beyond random density matrices. Compared with the optimization-based evaluation, the trained surrogate model significantly reduces the computational time while maintaining accuracy within the tested system sizes and data distributions. These results show that the proposed framework provides an efficient numerical surrogate for rapid approximation of witness-based k-entanglement measures, while extensions to larger systems and experimental data require further validation.