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.
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.
The simulation of quantum matter with classical hardware plays a central role in the discovery and development of quantum many-body systems, with far-reaching implications in condensed matter physics and quantum technologies. In general, efficient and sophisticated algorithms are required to overcome the severe challenge posed by the exponential scaling of the Hilbert space of quantum systems. In contrast, hardware built with quantum bits of information are inherently capable of efficiently finding solutions of quantum many-body problems. While a universal and scalable quantum computer is still beyond the horizon, recent advances in qubit manufacturing and coherent control of synthetic quantum matter are leading to a new generation of intermediate scale quantum hardware. \n \nThe complexity underlying quantum many-body systems closely resembles the one encountered in many problems in the world of information and technology. In both contexts, the complexity stems from a large number of interacting degrees of freedom. A powerful strategy in the latter scenario is machine learning, a subfield of artificial intelligence where large amounts of data are used to extract relevant features and patterns. In particular, artificial neural networks have been demonstrated to be capable of discovering low-dimensional representations of complex objects from high-dimensional dataset, leading to the profound technological revolution we all witness in our daily life. \n \nIn this Thesis, we envision a new paradigm for scientific discovery in quantum physics. On the one hand, we have the essentially unlimited data generated with the increasing amount of highly controllable quantum hardware. On the other hand, we have a set of powerful algorithms that efficiently capture non-trivial correlations from high-dimensional data. Therefore, we fully embrace this data-driven approach to quantum mechanics, and anticipate new exciting possibilities in the field of quantum many-body physics and quantum information science. We revive a powerful stochastic neural network called a restricted Boltzmann machine, which slowly moved out of fashion after playing a central role in the machine learning revolution of the early 2010s. We introduce a neural-network representation of quantum states based on this generative model. We propose a set of algorithms to reconstruct unknown quantum states from measurement data and numerically demonstrate their potential, with important implications for current experiments. These include the reconstruction of experimentally inaccessible properties, such as entanglement, and diagnostics to determine sources of noise. Furthermore, we introduce a machine learning framework for quantum error correction, where a neural network learns the best decoding strategy directly from data. We expect that the full integration between quantum hardware and artificial intelligence will become the gold standard, and will drive the world into the era of fault-tolerant quantum computing and large-scale quantum simulations.
In this paper, machine learning and artificial neural network models are proposed for quantum noise classification in stochastic quantum dynamics. For this purpose, we train and then validate support vector machine, multi-layer perceptron and recurrent neural network, models with different complexity and accuracy, to solve supervised binary classification problems. By exploiting the quantum random walk formalism, we demonstrate the high efficacy of such tools in classifying noisy quantum dynamics using data sets collected in a single realisation of the quantum system evolution. In addition, we also show that for a successful classification one just needs to measure, in a sequence of discrete time instants, the probabilities that the analysed quantum system is in one of the allowed positions or energy configurations, without any external driving. Thus, neither measurements of quantum coherences nor sequences of control pulses are required. Since in principle the training of the machine learning models can be performed a-priori on synthetic data, our approach is expected to find direct application in a vast number of experimental schemes and also for the noise benchmarking of the already available noisy intermediate-scale quantum devices.
A precise understanding of the influence of a quantum system's environment on its dynamics, which is at the heart of the theory of open quantum systems, is crucial for further progress in the development of controllable large-scale quantum systems. However, existing approaches to account for complex system-environment interaction in the presence of memory effects are either based on heuristic and oversimplified principles or give rise to computational difficulties. In practice, one can leverage on available experimental data and replace first-principles simulations with a data-driven analysis that is often much simpler. Inspired by recent advances in data analysis and machine learning, we propose a data-driven approach to the analysis of the non-Markovian dynamics of open quantum systems. Our method allows, on the one hand, capturing the most important characteristics of open quantum systems such as the effective dimension of the environment and the spectrum of the joint system-environment quantum dynamics, and, on the other hand, reconstructing a predictive model of non-Markovian quantum dynamics, and denoising the measured quantum trajectories. We demonstrate the performance of the proposed approach with various models of open quantum systems, including a qubit coupled with a finite environment, a spin-boson model, and the damped Jaynes-Cummings model.
Abstract 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 (NN) and a conventional NN 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 NNs) that rely solely on classical features, by up to two orders of magnitude in the test mean squared error.
In experimentally realistic situations, quantum systems are never perfectly isolated and the coupling to their environment needs to be taken into account. Often, the effect of the environment can be well approximated by a Markovian master equation. However, solving this master equation for quantum many-body systems becomes exceedingly hard due to the high dimension of the Hilbert space. Here we present an approach to the effective simulation of the dynamics of open quantum many-body systems based on machine-learning techniques. We represent the mixed many-body quantum states with neural networks in the form of restricted Boltzmann machines and derive a variational Monte Carlo algorithm for their time evolution and stationary states. We document the accuracy of the approach with numerical examples for a dissipative spin lattice system.
Accurately modeling quantum dissipative dynamics remains challenging due to environmental complexity and non-Markovian memory effects. Although machine learning provides a promising alternative to conventional simulation techniques, most existing models employ real-valued neural networks (RVNNs) that inherently mismatch the complex-valued nature of quantum mechanics. By decoupling the real and imaginary parts of the density matrix, RVNNs can obscure essential amplitude-phase correlations, compromising physical consistency. Here, we introduce complex-valued neural networks (CVNNs) as a physics-consistent framework for learning quantum dissipative dynamics. CVNNs operate directly on complex-valued inputs, preserve the algebraic structure of quantum states, and naturally encode quantum coherences. Through numerical benchmarks on the spin-boson model and few variants of the Fenna-Matthews-Olson complex, we demonstrate that CVNNs outperform RVNNs in convergence speed, training stability, and physical fidelity-including significantly improved trace conservation and Hermiticity. These advantages increase with system size and coherence complexity, establishing CVNNs as a robust, scalable, quantum-aware classical approach for simulating open quantum systems in the pre-fault-tolerant quantum era.