Variational quantum algorithms (VQAs) are widely speculated to deliver quantum advantages for practical problems under the quantum–classical hybrid computational paradigm in the near term. Both theoretical and practical developments of VQAs share many similarities with those of deep learning. For instance, a key component of VQAs is the design of task-dependent parameterized quantum circuits (PQCs) as in the case of designing a good neural architecture in deep learning. Partly inspired by the recent success of AutoML and neural architecture search (NAS), quantum architecture search (QAS) is a collection of methods devised to engineer an optimal task-specific PQC. It has been proven that QAS-designed VQAs can outperform expert-crafted VQAs in various scenarios. In this work, we propose to use a neural network based predictor as the evaluation policy for QAS. We demonstrate a neural predictor guided QAS can discover powerful quantum circuit ansatz, yielding state-of-the-art results for various examples from quantum simulation and quantum machine learning. Notably, neural predictor guided QAS provides a better solution than that by the random-search baseline while using an order of magnitude less of circuit evaluations. Moreover, the predictor for QAS as well as the optimal ansatz found by QAS can both be transferred and generalized to address similar problems.
Variational quantum algorithms (VQAs) are widely speculated to deliver quantum advantages for practical problems under the quantum–classical hybrid computational paradigm in the near term. Both theoretical and practical developments of VQAs share many similarities with those of deep learning. For instance, a key component of VQAs is the design of task-dependent parameterized quantum circuits (PQCs) as in the case of designing a good neural architecture in deep learning. Partly inspired by the recent success of AutoML and neural architecture search (NAS), quantum architecture search (QAS) is a collection of methods devised to engineer an optimal task-specific PQC. It has been proven that QAS-designed VQAs can outperform expert-crafted VQAs in various scenarios. In this work, we propose to use a neural network based predictor as the evaluation policy for QAS. We demonstrate a neural predictor guided QAS can discover powerful quantum circuit ansatz, yielding state-of-the-art results for various examples from quantum simulation and quantum machine learning. Notably, neural predictor guided QAS provides a better solution than that by the random-search baseline while using an order of magnitude less of circuit evaluations. Moreover, the predictor for QAS as well as the optimal ansatz found by QAS can both be transferred and generalized to address similar problems.
Unsupervised representation learning presents new opportunities for advancing Quantum Architecture Search (QAS) on Noisy Intermediate-Scale Quantum (NISQ) devices. QAS is designed to optimize quantum circuits for Variational Quantum Algorithms (VQAs). Most QAS algorithms tightly couple the search space and search algorithm, typically requiring the evaluation of numerous quantum circuits, resulting in high computational costs and limiting scalability to larger quantum circuits. Predictor-based QAS algorithms mitigate this issue by estimating circuit performance based on structure or embedding. However, these methods often demand time-intensive labeling to optimize gate parameters across many circuits, which is crucial for training accurate predictors. Inspired by the classical neural architecture search algorithm A r c h 2 v e c , we investigate the potential of unsupervised representation learning for QAS without relying on predictors. Our framework decouples unsupervised architecture representation learning from the search process, enabling the learned representations to be applied across various downstream tasks. Additionally, it integrates an improved quantum circuit graph encoding scheme, addressing the limitations of existing representations and enhancing search efficiency. This predictor-free approach removes the need for large labeled datasets. During the search, we employ REINFORCE and Bayesian Optimization to explore the latent representation space and compare their performance against baseline methods. We further validate our approach by executing the best-discovered MaxCut circuits on IBM's ibm_sherbrooke quantum processor, confirming that the architectures retain optimal performance even under real hardware noise. Our results demonstrate that the framework efficiently identifies high-performing quantum circuits with fewer search iterations.
There is increasing interest in the area of quantum computing, but using and developing new quantum algorithms, often represented as quantum circuits, is arduous and requires designers with a wide area of experience. The exploration of techniques for the automatic design of quantum algorithms, i.e., quantum architecture search, is therefore of high importance. This work explores the use of neural networks for quantum architecture search, since neural networks have proven quite successful in various complex search domains, and current approaches in quantum architecture search make very restricted use of them. There are many different domains in which quantum architecture search can be applied. They can be used to compile unitaries into quantum circuits, develop ansätze for variational quantum circuits, or develop new quantum algorithms by applying it to input output pairs of one task one wishes to solve. The focus in this thesis is on the task of quantum state preparation, a very important task in the field of quantum computing, as it is a subroutine in a large number of quantum algorithms like quantum machine learning and Hamiltonian simulation. This thesis approaches the task of quantum architecture search first by establishing the importance of the structure of quantum circuits. This is done with a large-scale study of the influence different circuit structure parameters, such as qubits and depth, have on the performance on variational quantum machine learning. During this research, four guidelines for designing circuits for variational quantum machine learning were established. DeepQPrep, a neural network-augmented deductive search for the automatic design of quantum circuits for quantum state preparation, was proposed. It is able to create non-parameterized quantum circuits to solve 76.9% of a restrictive set of quantum states with quantum circuits that were much shallower than the ones found in the ground-truth data. The model was trained on a dataset created in this thesis as none were available at the time. During the exploration of extensions of DeepQPrep to enable it to solve more arbitrary quantum state preparation problems without the need for labeled data, different challenges became apparent. A study on the difficulty of training neural networks to create parameterized quantum circuits using reinforcement learning found that training is hampered by the barren plateau problem of quantum computing. It shows that the variance of the gradient of the quantum circuit output with respect to its parameters goes exponentially to zero. A study showed that this problem makes the application of neural networks to encode quantum circuits highly challenging when no intermediate quantum state information is used. This culminated in DeepQPrepGrad, which combines parameterized circuits, the inductive search of DeepQPrep, and the reinforcement learning-based approach with more compact representations. By combining these parts with the gradients of quantum circuits, an approach that is able to create parameterized quantum circuits for arbitrary quantum states was obtained. The approach was evaluated on 20000 arbitrary 3-qubit quantum states without the need for any labeled data, resulting in a mean minimal similarity of 0.97 alleviated the found challenges to a large degree. This thesis explored key challenges faced when training neural networks to encode quantum circuits. These challenges are of paramount importance as they potentially affect a wide range of tasks in the field of quantum computing to which neural networks could be applied. Lastly, DeepQPrepGrad provides a significant step forward for the creation of quantum circuits using neural networks. DeepQPrepGrad makes great progress in solving the challenges highlighted above and has the potential to be applicable in a wide range of quantum architecture search tasks, such as variational eigensolver and variational quantum machine learning.
A significant hurdle in the noisy intermediate-scale quantum (NISQ) era is identifying functional quantum circuits. These circuits must also adhere to the constraints imposed by current quantum hardware limitations. Variational quantum algorithms (VQAs), a class of quantum-classical optimization algorithms, were developed to address these challenges in the currently available quantum devices. However, the overall performance of VQAs depends on the initialization strategy of the variational circuit, the structure of the circuit (also known as ansatz), and the configuration of the cost function. Focusing on the structure of the circuit, in this thesis, we improve the performance of VQAs by automating the search for an optimal structure for the variational circuits using reinforcement learning (RL). Within the thesis, the optimality of a circuit is determined by evaluating its depth, the overall count of gates and parameters, and its accuracy in solving the given problem. The task of automating the search for optimal quantum circuits is known as quantum architecture search (QAS). The majority of research in QAS is primarily focused on a noiseless scenario. Yet, the impact of noise on the QAS remains inadequately explored. In this thesis, we tackle the issue by introducing a tensor-based quantum circuit encoding, restrictions on environment dynamics to explore the search space of possible circuits efficiently, an episode halting scheme to steer the agent to find shorter circuits, a double deep Q-network (DDQN) with an ε-greedy policy for better stability. The numerical experiments on noiseless and noisy quantum hardware show that in dealing with various VQAs, our RL-based QAS outperforms existing QAS. Meanwhile, the methods we propose in the thesis can be readily adapted to address a wide range of other VQAs.
Abstract Variational Quantum Algorithms (VQAs) have made great success in the Noisy Intermediate-Scale Quantum (NISQ) era due to their relative resilience to noise and high flexibility relative to quantum resources. Quantum Architecture Search (QAS) aims to enhance the performance of VQAs by refining the structure of the adopted Parameterized Quantum Circuit (PQC). QAS is garnering increased attention owing to its automation, reduced reliance on expert experience, and its ability to achieve better performance while requiring fewer quantum gates than manually designed circuits. However, existing QAS algorithms optimize the structure from scratch for each VQA without using any prior experience, rendering the process inefficient and time-consuming. Moreover, determining the number of quantum gates, a crucial hyper-parameter in these algorithms is a challenging and time-consuming task. To mitigate these challenges, we accelerate the QAS algorithm via a meta-trained generator. The proposed algorithm directly generates high-performance circuits for a new VQA by utilizing a meta-trained Variational AutoEncoder (VAE). The number of quantum gates required in the designed circuit is automatically determined based on meta-knowledge learned from a variety of training tasks. Furthermore, we have developed a meta-predictor to filter out circuits with suboptimal performance, thereby accelerating the algorithm. Simulation results on variational quantum compiling and Quantum Approximation Optimization Algorithm (QAOA) demonstrate the superior performance of our method over a state-of-the-art algorithm, namely Differentiable Quantum Architecture Search (DQAS).
Quantum Architecture Search (QAS) is a promising approach to designing quantum circuits for variational quantum algorithms (VQAs). However, existing QAS algorithms require to evaluate a large number of quantum circuits during the search process, which makes them computationally demanding and limits their applications to large-scale quantum circuits. Recently, predictor-based QAS has been proposed to alleviate this problem by directly estimating the performances of circuits according to their structures with a predictor trained on a set of labeled quantum circuits. However, the predictor is trained by purely supervised learning, which suffers from poor generalization ability when labeled training circuits are scarce. It is very time-consuming to obtain a large number of labeled quantum circuits because the gate parameters of quantum circuits need to be optimized until convergence to obtain their ground-truth performances. To overcome these limitations, we propose GSQAS, a graph self-supervised QAS, which trains a predictor based on self-supervised learning. Specifically, we first pre-train a graph encoder on a large number of unlabeled quantum circuits using a well-designed pretext task in order to generate meaningful representations of circuits. Then the downstream predictor is trained on a small number of quantum circuits' representations and their labels. Once the encoder is trained, it can apply to different downstream tasks. In order to better encode the spatial topology information and avoid the huge dimension of feature vectors for large-scale quantum circuits, we design a scheme to encode quantum circuits as graphs. Simulation results on searching circuit structures for variational quantum eigensolver and quantum state classification show that GSQAS outperforms the state-of-the-art predictor-based QAS, achieving better performance with fewer labeled circuits.
Abstract Variational quantum algorithms (VQAs) have been successfully applied to quantum approximate optimization algorithms, variational quantum compiling and quantum machine learning models. The performances of VQAs largely depend on the architecture of parameterized quantum circuits (PQCs). Quantum architecture search (QAS) aims to automate the design of PQCs in different VQAs with classical optimization algorithms. However, current QAS algorithms do not use prior experiences and search the quantum architecture from scratch for each new task, which is inefficient and time consuming. In this paper, a meta quantum architecture search (MetaQAS) algorithm is proposed, which learns good initialization heuristics of the architecture (i.e., meta‐architecture), along with the meta‐parameters of quantum gates from a number of training tasks such that they can adapt to new tasks with fewer gradient updates, which leads to fast learning on new tasks. The proposed MetaQAS can be used with arbitrary gradient‐based QAS algorithms. Simulation results on variational quantum compiling (VQC) and quantum approximate optimization algorithm (QAOA) show that the architectures optimized by MetaQAS converge faster than a state‐of‐the‐art gradient‐based QAS algorithm, namely DQAS. MetaQAS also achieves a better solution than DQAS after fine‐tuning of gate parameters.