Test Data-Driven Machine Learning Models for Reliable Quantum Circuit Output

Simulation of the dynamics of quantum materials is emerging as a promising scientific application for noisy intermediate-scale quantum (NISQ) computers. Due to their high gate-error rates and short decoherence times, however, NISQ computers can only produce high-fidelity results for those quantum circuits smaller than some given circuit size. Dynamic simulations, therefore, pose a challenge as current algorithms produce circuits that grow in size with each subsequent time-step of the simulation. This underscores the crucial role of quantum circuit compilers to produce executable quantum circuits of minimal size, thereby maximizing the range of physical phenomena that can be studied within the NISQ fidelity budget. Here, we present two domain-specific (DS) quantum circuit compilers for the Rigetti and IBM quantum computers, specifically designed to compile circuits simulating dynamics under a special class of time-dependent Hamiltonians. The compilers outperform state-of-the-art general-purpose compilers in terms of circuit size reduction by around 25%–30% as well as wall-clock compilation time by around 40% (dependent on system size and simulation time-step). Drawing on heuristic techniques commonly used in artificial intelligence, both compilers scale well with simulation time-step and system size. Code for both compilers is open-source and packaged into a full-stack quantum simulation software with tutorials included for ease of use for future researchers wishing to perform dynamic simulations of quantum materials on quantum computers. As our DS compilers provide significant improvements in both compilation time and simulation fidelity, they provide a building block for accelerating progress toward physical quantum supremacy.

The development of near-term quantum computers, referred to as Noisy Intermediate-Scale Quantum (NISQ) computers, has progressed rapidly in the past few years resulting in several quantum computers which vary in their underlying technology and physical constraints. The performance of these computers also varies from one quantum algorithm to another. To enable efficient selection of the quantum computer that provides the highest output fidelity for a given application, an accurate noise modeling of each quantum hardware is required. However, noise modeling for a given application is a complex problem because of the unknown interaction between the quantum circuit parameters and the noise parameters of NISQ devices. We propose the use of Machine Learning (ML) to model the performance of different quantum computers at the application level. The ML models predict the output fidelity of the quantum application executed on different quantum computers given their publicly available physical constraints. We use a diverse training dataset to cover the key features for application-level benchmarking of the quantum hardware. Our results obtained from different superconducting quantum devices show that our proposed ML models enable cost-effective quantum computer selection for different quantum applications with different fidelity metrics.

Calculations of molecular spectral properties, like photodissociation rates and absorption bands, rely on knowledge of the excited state energies of the molecule of interest. Protocols based on the variational quantum eigensolver (VQE) are promising candidates to calculate such energies on emerging noisy intermediate-scale quantum (NISQ) computers. The successful implementation of these protocols on NISQ computers, relies on ans\"atze that can accurately approximate the molecular states and that can be implemented by shallow quantum circuits. We introduce the excited qubit-excitation-based adaptive (e-QEB-ADAPT)-VQE protocol to calculate molecular-excited-state energies. The e-QEB-ADAPT-VQE constructs efficient problem-tailored ans\"atze by iteratively appending evolutions of qubit excitation operators. The e-QEB-ADAPT-VQE also improves on previous ADAPT-VQE protocol in that it is designed to be independent on the choice of initial reference state. We perform classical numerical simulations for LiH and ${\mathrm{BeH}}_{2}$ to benchmark the performance of the e-QEB-ADAPT-VQE. We demonstrate that the e-QEB-ADAPT-VQE can construct highly accurate ans\"atze that require at least an order of magnitude fewer cnot gates than standard fixed unitary coupled-cluster ans\"atze, such as the UCCSD and the GUCCSD. We also show that the e-QEB-ADAPT-VQE is more successful in constructing ans\"atze for excited molecular states than other ADAPT-VQE protocols.

Rapid advancement in the domain of quantum technologies have opened up researchers to the real possibility of experimenting with quantum circuits, and simulating small-scale quantum programs. Nevertheless, the quality of currently available qubits and environmental noise pose a challenge in smooth execution of the quantum circuits. Therefore, efficient design automation flows for mapping a given algorithm to the Noisy Intermediate Scale Quantum (NISQ) computer becomes of utmost importance. State-of-the-art quantum design automation tools are primarily focused on reducing logical depth, gate count and qubit counts with recent emphasis on topology-aware (nearest-neighbour compliance) mapping. In this work, we extend the technology mapping flows to simultaneously consider the topology and gate fidelity constraints while keeping logical depth and gate count as optimization objectives. We provide a comprehensive problem formulation and multi-tier approach towards solving it. The proposed automation flow is compatible with commercial quantum computers, such as IBM QX and Rigetti. Our simulation results over 10 quantum circuit benchmarks, show that the fidelity of the circuit can be improved up to 3.37 × with an average improvement of 1.87 ×.

Quantum state preparation is a key step in all digital quantum simulation algorithms. Here we propose methods to initialize on a gate-based quantum computer a general class of quantum spin wave functions, the so-called valence-bond-solid (VBS) states, that are important for two reasons. First, VBS states are the exact ground states of a class of interacting quantum spin models introduced by Affleck, Kennedy, Lieb, and Tasaki (AKLT). Second, the two-dimensional VBS states are universal resource states for measurement-based quantum computing. We find that schemes to prepare VBS states based on their tensor-network representations yield quantum circuits that are too deep to be within reach of noisy intermediate-scale quantum (NISQ) computers. We then apply the general nondeterministic method herein proposed to the preparation of the spin-1 and spin-3/2 VBS states, the ground states of the AKLT models defined in one dimension and in the honeycomb lattice, respectively. Shallow quantum circuits of depth independent of the lattice size are explicitly derived for both cases, making use of optimization schemes that outperform standard basis gate decomposition methods. The probabilistic nature of the proposed routine translates into an average number of repetitions to successfully prepare the VBS state that scales exponentially with the number of lattice sites N. However, two strategies to quadratically reduce this repetition overhead for any bipartite lattice are devised. Our approach should permit to use NISQ processors to explore the AKLT model and variants thereof, outperforming conventional numerical methods in the near future.

Quantum noise is the key challenge in Noisy Intermediate-Scale Quantum (NISQ) computers. Previous work for mitigating noise has primarily focused on gate-level or pulse-level noise-adaptive compilation. However, limited research efforts have explored a higher level of optimization by making the quantum circuits themselves resilient to noise. We propose QuantumNAS, a comprehensive framework for noise-adaptive co-search of the variational circuit and qubit mapping. Variational quantum circuits are a promising approach for constructing QML and quantum simulation. However, finding the best variational circuit and its optimal parameters is challenging due to the large design space and parameter training cost. We propose to decouple the circuit search and parameter training by introducing a novel SuperCircuit. The SuperCircuit is constructed with multiple layers of pre-defined parameterized gates and trained by iteratively sampling and updating the parameter subsets (SubCircuits) of it. It provides an accurate estimation of SubCircuits performance trained from scratch. Then we perform an evolutionary co-search of SubCircuit and its qubit mapping. The SubCircuit performance is estimated with parameters inherited from SuperCircuit and simulated with real device noise models. Finally, we perform iterative gate pruning and finetuning to remove redundant gates. Extensively evaluated with 12 QML and VQE benchmarks on 14 quantum computers, QuantumNAS significantly outperforms baselines. For QML, QuantumNAS is the first to demonstrate over 95% 2-class, 85% 4-class, and 32% 10-class classification accuracy on real QC. It also achieves the lowest eigenvalue for VQE tasks on H2, H2O, LiH, CH4, BeH2 compared with UCCSD. We also open-source TorchQuantum (https://github.com/mit-han-lab/torchquantum) for fast training of parameterized quantum circuits to facilitate future research.

Compiling high-level quantum programs to machines that are size constrained (i.e. limited number of quantum bits) and time constrained (i.e. limited number of quantum operations) is challenging. In this paper, we present SQUARE (Strategic QUantum Ancilla REuse), a compilation infrastructure that tackles allocation and reclamation of scratch qubits (called ancilla) in modular quantum programs. At its core, SQUARE strategically performs uncomputation to create opportunities for qubit reuse. Current Noisy Intermediate-Scale Quantum (NISQ) computers and forward-looking Fault-Tolerant (FT) quantum computers have fundamentally different constraints such as data locality, instruction parallelism, and communication overhead. Our heuristic-based ancilla-reuse algorithm balances these considerations and fits computations into resource-constrained NISQ or FT quantum machines, throttling parallelism when necessary. To precisely capture the workload of a program, we propose an improved metric, the "active quantum volume," and use this metric to evaluate the effectiveness of our algorithm. Furthermore, our results show that SQUARE improves the average success rate of NISQ applications by 1.47X. Surprisingly, the additional gates for uncomputation create ancilla with better locality, and result in substantially fewer swap gates and less gate noise overall. SQUARE also achieves an average reduction of 1.5X (and up to 9.6X) in active quantum volume for FT machines.

In this paper, we discuss the challenges in modeling of Noisy Intermediate Scale Quantum Computers, in particular, those implementations that rely on integrated interface and control electronics. We begin with an overview of the current state of quantum computers and highlight the emergence of quantum engineering and its relation to electrical and electronic engineering. We then discuss qubit modeling and existing solutions. The particular example we focus on in this paper is related to semiconductor CMOS charge qubits. For this reason, we overview the physical models and equivalent circuit model of this type of qubits.

Noisy Intermediate-Scale Quantum (NISQ) computers impose severe architectural constraints that prevent direct execution of logical quantum circuits. As a result, quantum circuit mapping—transforming ideal circuits into hardware-compatible forms—has become a critical task in quantum software toolchains. This paper presents a comparative study of key mapping techniques, focusing on circuit depth, SWAP gate overhead, and fidelity awareness. Through a case analysis on a 5-qubit Quantum Fourier Transform (QFT) circuit, we demonstrate the performance trade-offs of several prominent mapping strategies, including naive greedy routing, Qiskit’s SABRE, and CQC’s t|ket>. Our findings reveal that mapping technique selection has a profound impact on circuit quality and feasibility on real NISQ hardware.

One of the key challenges in current Noisy Intermediate-Scale Quantum (NISQ) computers is to control a quantum system with high-fidelity quantum gates. There are many reasons a quantum gate can go wrong - for superconducting transmon qubits in particular, one major source of gate error is the unwanted crosstalk between neighboring qubits due to a phenomenon called frequency crowding. We motivate a systematic approach for understanding and mitigating the crosstalk noise when executing near-term quantum programs on superconducting NISQ computers. Here, we present a general software solution to alleviate frequency crowding by systematically tuning qubit frequencies according to input programs, trading parallelism for higher gate fidelity when necessary. The net result is that our work dramatically improves the crosstalk resilience of tunable-qubit, fixed-coupler hardware, matching or surpassing other more complex architectural designs such as tunable-coupler systems. On NISQ benchmarks, we improve worst-case program success rate by 13.3x on average, compared to existing traditional serialization strategies.

Two-qubit entangling gates for superconducting quantum computers

In order to leverage quantum computers for machine learning tasks such as image classification, consideration is required. Noisy Intermediate-Scale Quantum (NISQ) computers have limitations that include noise, scalability, read-in and read-out times, and gate operation times. Therefore, strategies should be devised to mitigate the impact complex datasets that can have on the overall efficiency of a quantum machine learning pipeline. This may otherwise lead to excessive resource demands or noise. We apply a classical feature extraction using a ResNet10-inspired convolutional autoencoder to reduce dataset dimensionality and extract abstract, meaningful features before feeding them into a quantum layer. The chosen quantum layer is a quantum-enhanced support vector machine (QSVM), as SVMs typically do not require large sample sizes to identify patterns in data and have short-depth quantum circuits, which limits the impact of noise. The autoencoder is trained to extract meaningful features through image reconstruction, aiming to minimize the mean squared error across a training set of images. We use three datasets to illustrate the pipeline: HTRU-1, MNIST, and CIFAR-10. We include a quantum-enhanced one-class support vector machine (QOCSVM) for the highly unbalanced HTRU-1 set, with classical machine learning results for comparison. HTRU-2 is also included to serve as a benchmark for a dataset with meaningful features. The autoencoder achieved near-perfect reconstruction and high accuracy for MNIST, while CIFAR-10 showed poorer performance due to image complexity, and HTRU-1 struggled due to the imbalance in the dataset. The varying performance across datasets highlights the need to balance dimensionality reduction and prediction performance using quantum methods.

Quantum Random Access Memory (QRAM) plays a pivotal role in accelerating quantum algorithms, especially in quantum machine learning. However, its implementation on noisy intermediate-scale quantum (NISQ) computers faces major challenges due to high qubit requirements and large circuit depth. These factors amplify quantum noise, limiting QRAM performance and scalability. In this work, we introduce a gate-pruning strategy that mitigates noise while preserving QRAM functionality. Our approach reduces circuit depth by eliminating small-angle rotation gates which are particularly noise-sensitive on NISQ hardware. This pruning significantly improves QRAM resilience without compromising data-loading efficiency or superposition-based querying. We further show that the pruned QRAM supports a variational quantum classifier capable of parallel training with logarithmic qubit scaling. Experiments on benchmark datasets confirm that our approach enhances noise resilience and classification accuracy, underscoring its potential for practical quantum machine learning in the NISQ era.

The class imbalance of electrocardiogram (ECG) data is a serious impediment to the development of diagnostic systems for heart disease. To address this issue, this paper proposes HQ-DCGAN, a hybrid quantum deep convolutional generative adversarial network, specifically designed for the generation of ECGs. The proposed algorithm employs different quantum convolutional layers for the generator and discriminator as feature extractors and utilizes parameterized quantum circuits (PQCs) to enhance computational capabilities, along with the model-feature mapping process. Moreover, this algorithm preserves the nonlinearity and scalability inherent to classical convolutional neural networks (CNNs), thereby optimizing the utilization of quantum resources, and ensuring compatibility with contemporary quantum devices. In addition, this paper proposes a novel evaluation metric, 1D Fréchet Inception Distance (1DFID), to assess the quality of the generated ECG signals. Simulation experiments show that HQ-DCGAN exhibits strong performance in ECG signal generation. Furthermore, the generated signals achieve an average classification accuracy of 82.2%, outperforming the baseline algorithms. It has been experimentally proven that HQ-DCGAN is friendly to currently noisy intermediate-scale quantum (NISQ) computers, in terms of both number of qubits and circuit depths, while improving the stability.

Computational quantum technologies are entering a new phase in which noisy intermediate-scale quantum computers are available, but are still too small to benefit from active error correction. Even with a finite coherence budget to invest in quantum information processing, noisy devices with about 50 qubits are expected to experimentally demonstrate quantum supremacy in the next few years. Defined in terms of artificial tasks, current proposals for quantum supremacy, even if successful, will not help to provide solutions to practical problems. Instead, we believe that future users of quantum computers are interested in actual applications and that noisy quantum devices may still provide value by approximately solving hard combinatorial problems via hybrid classical-quantum algorithms. To lower bound the size of quantum computers with practical utility, we perform realistic simulations of the Quantum Approximate Optimization Algorithm and conclude that quantum speedup will not be attainable, at least for a representative combinatorial problem, until several hundreds of qubits are available.