Zhiding Liang

Hanrui Wang, Pengyu Liu, Jinglei Cheng et al. · mit

Among different quantum algorithms, PQC for QML show promises on near-term devices. To facilitate the QML and PQC research, a recent python library called TorchQuantum has been released. It can construct, simulate, and train PQC for machine learning tasks with high speed and convenient debugging supports. Besides quantum for ML, we want to raise the community's attention on the reversed direction: ML for quantum. Specifically, the TorchQuantum library also supports using data-driven ML models to solve problems in quantum system research, such as predicting the impact of quantum noise on circuit fidelity and improving the quantum circuit compilation efficiency. This paper presents a case study of the ML for quantum part. Since estimating the noise impact on circuit reliability is an essential step toward understanding and mitigating noise, we propose to leverage classical ML to predict noise impact on circuit fidelity. Inspired by the natural graph representation of quantum circuits, we propose to leverage a graph transformer model to predict the noisy circuit fidelity. We firstly collect a large dataset with a variety of quantum circuits and obtain their fidelity on noisy simulators and real machines. Then we embed each circuit into a graph with gate and noise properties as node features, and adopt a graph transformer to predict the fidelity. Evaluated on 5 thousand random and algorithm circuits, the graph transformer predictor can provide accurate fidelity estimation with RMSE error 0.04 and outperform a simple neural network-based model by 0.02 on average. It can achieve 0.99 and 0.95 R$^2$ scores for random and algorithm circuits, respectively. Compared with circuit simulators, the predictor has over 200X speedup for estimating the fidelity.

Zhiding Liang, Jinglei Cheng, Hang Ren et al. · mit

Variational quantum algorithms (VQAs) have demonstrated great potentials in the Noisy Intermediate Scale Quantum (NISQ) era. In the workflow of VQA, the parameters of ansatz are iteratively updated to approximate the desired quantum states. We have seen various efforts to draft better ansatz with less gates. Some works consider the physical meaning of the underlying circuits, while others adopt the ideas of neural architecture search (NAS) for ansatz generator. However, these designs do not exploit the full advantages of VQAs. Because most techniques target gate ansatz, and the parameters are usually rotation angles of the gates. In quantum computers, the gate ansatz will eventually be transformed into control signals such as microwave pulses on superconducting qubits. These control pulses need elaborate calibrations to minimize the errors such as over-rotation and under-rotation. In the case of VQAs, this procedure will introduce redundancy, but the variational properties of VQAs can naturally handle problems of over-rotation and under-rotation by updating the amplitude and frequency parameters. Therefore, we propose NAPA, a native-pulse ansatz generator framework for VQAs. We generate native-pulse ansatz with trainable parameters for amplitudes and frequencies. In our proposed NAPA, we are tuning parametric pulses, which are natively supported on NISQ computers. Given the limited availability of gradient-based optimizers for pulse-level quantum programs, we choose to deploy non-gradient optimizers in our framework. To constrain the number of parameters sent to the optimizer, we adopt a progressive way to generate our native-pulse ansatz. Experiments are conducted on both simulators and quantum devices for Variational Quantum Eigensolver (VQE) tasks to evaluate our methods.

Hanrui Wang, Yilian Liu, Pengyu Liu et al.

Quantum state preparation, a crucial subroutine in quantum computing, involves generating a target quantum state from initialized qubits. Arbitrary state preparation algorithms can be broadly categorized into arithmetic decomposition (AD) and variational quantum state preparation (VQSP). AD employs a predefined procedure to decompose the target state into a series of gates, whereas VQSP iteratively tunes ansatz parameters to approximate target state. VQSP is particularly apt for Noisy-Intermediate Scale Quantum (NISQ) machines due to its shorter circuits. However, achieving noise-robust parameter optimization still remains challenging. We present RobustState, a novel VQSP training methodology that combines high robustness with high training efficiency. The core idea involves utilizing measurement outcomes from real machines to perform back-propagation through classical simulators, thus incorporating real quantum noise into gradient calculations. RobustState serves as a versatile, plug-and-play technique applicable for training parameters from scratch or fine-tuning existing parameters to enhance fidelity on target machines. It is adaptable to various ansatzes at both gate and pulse levels and can even benefit other variational algorithms, such as variational unitary synthesis. Comprehensive evaluation of RobustState on state preparation tasks for 4 distinct quantum algorithms using 10 real quantum machines demonstrates a coherent error reduction of up to 7.1 $\times$ and state fidelity improvement of up to 96\% and 81\% for 4-Q and 5-Q states, respectively. On average, RobustState improves fidelity by 50\% and 72\% for 4-Q and 5-Q states compared to baseline approaches.

Yidong Zhou, Jintai Chen, Jinglei Cheng et al.

Drug discovery is lengthy and expensive, with traditional computer-aided design facing limits. This paper examines integrating quantum computing across the drug development cycle to accelerate and enhance workflows and rigorous decision-making. It highlights quantum approaches for molecular simulation, drug-target interaction prediction, and optimizing clinical trials. Leveraging quantum capabilities could accelerate timelines and costs for bringing therapies to market, improving efficiency and ultimately benefiting public health.

Dannong Wang, Jintai Chen, Zhiding Liang et al.

Synthesizable molecular design (also known as synthesizable molecular optimization) is a fundamental problem in drug discovery, and involves designing novel molecular structures to improve their properties according to drug-relevant oracle functions (i.e., objective) while ensuring synthetic feasibility. However, existing methods are mostly based on random search. To address this issue, in this paper, we introduce a novel approach using the reinforcement learning method with quantum-inspired simulated annealing policy neural network to navigate the vast discrete space of chemical structures intelligently. Specifically, we employ a deterministic REINFORCE algorithm using policy neural networks to output transitional probability to guide state transitions and local search using genetic algorithm to refine solutions to a local optimum within each iteration. Our methods are evaluated with the Practical Molecular Optimization (PMO) benchmark framework with a 10K query budget. We further showcase the competitive performance of our method by comparing it against the state-of-the-art genetic algorithms-based method.

Xiangyu Ren, Yuexun Huang, Zhemin Zhang et al.

Photonic quantum computing provides a promising route toward quantum computation by naturally supporting the measurement-based quantum computation (MBQC) model. In MBQC, programs are executed through measurements on a pre-generated graph state, whose construction largely depends on probabilistic fusion operations. However, fusion operations in PQC are vulnerable to two major error sources: fusion failure and fusion erasure. As a result, MBQC compilation must account for both error mechanisms to generate reliable and efficient photonic executions. Prior state-of-the-art MBQC compilation, represented by OneAdapt, is designed for all-photonic architectures and mainly focuses on handling fusion failures. Nevertheless, it does not explicitly model fusion erasures induced by photon loss, which can be substantially more damaging than fusion failures. To mitigate fusion erasure errors, we introduce a new MBQC compilation scheme built upon the spin qubit quantum memory. We propose tree-encoded fusion, an encoding strategy that suppresses erasure errors during graph-state generation. We further incorporate this scheme into a compiler framework with algorithms that reduce the execution overhead of quantum programs. We evaluate the proposed framework using a realistic PQC simulator on six representative quantum algorithm benchmarks across multiple program scales. The results show that tree-encoded fusion achieves better robustness than alternative fusion-encoding strategies, and that our compiler provides exponential improvement over OneAdapt. In addition, we validate the feasibility of our approach through a proof-of-concept demonstration on real PQC hardware.

Lingyi Kong, Chen Huang, Zhemin Zhang et al.

We present a directional-transport (DT)-based remote CZ gate and compiler for zoned neutral-atom arrays that overcomes movement-bound entanglement limitations. Current AOD-based shuttling faces row/column non-crossing constraints, device-speed limits, and hardware-restricted range - bottlenecks for long-distance connectivity. Our approach reserves AODs for channel setup and micro-tuning while making DT the default for remote entanglement. Under antiblockade, a detuning-modulated pi-pulse sequence drives directional transport of a Rydberg excitation along a dynamic and resettable ancilla corridor, realizing a CZ gate between stationary, non-adjacent qubits. This cuts entangling-stage duration by approximately 50 to 90 percent versus AOD-only baselines and enables long-distance connectivity beyond objective-limited shuttling.

Zhiding Liang, Gang Liu, Zheyuan Liu et al.

In recent years, quantum computing has emerged as a transformative force in the field of combinatorial optimization, offering novel approaches to tackling complex problems that have long challenged classical computational methods. Among these, the Quantum Approximate Optimization Algorithm (QAOA) stands out for its potential to efficiently solve the Max-Cut problem, a quintessential example of combinatorial optimization. However, practical application faces challenges due to current limitations on quantum computational resource. Our work optimizes QAOA initialization, using Graph Neural Networks (GNN) as a warm-start technique. This sacrifices affordable computational resource on classical computer to reduce quantum computational resource overhead, enhancing QAOA's effectiveness. Experiments with various GNN architectures demonstrate the adaptability and stability of our framework, highlighting the synergy between quantum algorithms and machine learning. Our findings show GNN's potential in improving QAOA performance, opening new avenues for hybrid quantum-classical approaches in quantum computing and contributing to practical applications.

Yifeng Peng, Xinyi Li, Samuel Yen-Chi Chen et al.

Variational quantum Eigensolver (VQE) is a leading candidate for harnessing quantum computers to advance quantum chemistry and materials simulations, yet its training efficiency deteriorates rapidly for large Hamiltonians. Two issues underlie this bottleneck: (i) the no-cloning theorem imposes a linear growth in circuit evaluations with the number of parameters per gradient step; and (ii) deeper circuits encounter barren plateaus (BPs), leading to exponentially increasing measurement overheads. To address these challenges, here we propose a deep learning framework, dubbed Titan, which identifies and freezes inactive parameters of a given ansatze at initialization for a specific class of Hamiltonians, reducing the optimization overhead without sacrificing accuracy. The motivation of Titan starts with our empirical findings that a subset of parameters consistently has a negligible influence on training dynamics. Its design combines a theoretically grounded data construction strategy, ensuring each training example is informative and BP-resilient, with an adaptive neural architecture that generalizes across ansatze of varying sizes. Across benchmark transverse-field Ising models, Heisenberg models, and multiple molecule systems up to 30 qubits, Titan achieves up to 3 times faster convergence and 40% to 60% fewer circuit evaluations than state-of-the-art baselines, while matching or surpassing their estimation accuracy. By proactively trimming parameter space, Titan lowers hardware demands and offers a scalable path toward utilizing VQE to advance practical quantum chemistry and materials science.

Samuel Yen-Chi Chen, Zhiding Liang

Recent advancements in quantum computing (QC) and machine learning (ML) have fueled significant research efforts aimed at integrating these two transformative technologies. Quantum machine learning (QML), an emerging interdisciplinary field, leverages quantum principles to enhance the performance of ML algorithms. Concurrently, the exploration of systematic and automated approaches for designing high-performance quantum circuit architectures for QML tasks has gained prominence, as these methods empower researchers outside the quantum computing domain to effectively utilize quantum-enhanced tools. This tutorial will provide an in-depth overview of recent breakthroughs in both areas, highlighting their potential to expand the application landscape of QML across diverse fields.

Yifeng Peng, Xinyi Li, Zhemin Zhang et al.

Variational Quantum Algorithms (VQAs) have gained prominence as a viable framework for exploiting near-term quantum devices in applications ranging from optimization and chemistry simulation to machine learning. However, the effectiveness of VQAs is often constrained by the so-called barren plateau problem, wherein gradients diminish exponentially as system size or circuit depth increases, thereby hindering training. In this work, we propose a reinforcement learning (RL)-based initialization strategy to alleviate the barren plateau issue by reshaping the initial parameter landscape to avoid regions prone to vanishing gradients. In particular, we explore several RL algorithms (Deterministic Policy Gradient, Soft Actor-Critic, and Proximal Policy Optimization, etc.) to generate the circuit parameters (treated as actions) that minimize the VQAs cost function before standard gradient-based optimization. By pre-training with RL in this manner, subsequent optimization using methods such as gradient descent or Adam proceeds from a more favorable initial state. Extensive numerical experiments under various noise conditions and tasks consistently demonstrate that the RL-based initialization method significantly enhances both convergence speed and final solution quality. Moreover, comparisons among different RL algorithms highlight that multiple approaches can achieve comparable performance gains, underscoring the flexibility and robustness of our method. These findings shed light on a promising avenue for integrating machine learning techniques into quantum algorithm design, offering insights into how RL-driven parameter initialization can accelerate the scalability and practical deployment of VQAs. Opening up a promising path for the research community in machine learning for quantum, especially barren plateau problems in VQAs.

Kangyu Zheng, Tianfan Fu, Zhiding Liang

The biomedical field is beginning to explore the use of quantum machine learning (QML) for tasks traditionally handled by classical machine learning, especially in predicting ADME (absorption, distribution, metabolism, and excretion) properties, which are essential in drug evaluation. However, ADME tasks pose unique challenges for existing quantum computing systems (QCS) frameworks, as they involve both classification with unbalanced dataset and regression problems. These dual requirements make it necessary to adapt and refine current QCS frameworks to effectively address the complexities of ADME predictions. We propose a novel training-free scoring mechanism to evaluate QML circuit performance on imbalanced classification and regression tasks. Our mechanism demonstrates significant correlation between scoring metrics and test performance on imbalanced classification tasks. Additionally, we develop methods to quantify continuous similarity relationships between quantum states, enabling performance prediction for regression tasks. This represents the first comprehensive approach to searching and evaluating QCS circuits specifically for regression applications. Validation on representative ADME tasks-one imbalanced classification and one regression-demonstrates moderate positive correlation between our scoring metrics and circuit performance, significantly outperforming baseline scoring methods that show negligible correlation.

Zhepeng Wang, Zhiding Liang, Shanglin Zhou et al.

With the constant increase of the number of quantum bits (qubits) in the actual quantum computers, implementing and accelerating the prevalent deep learning on quantum computers are becoming possible. Along with this trend, there emerge quantum neural architectures based on different designs of quantum neurons. A fundamental question in quantum deep learning arises: what is the best quantum neural architecture? Inspired by the design of neural architectures for classical computing which typically employs multiple types of neurons, this paper makes the very first attempt to mix quantum neuron designs to build quantum neural architectures. We observe that the existing quantum neuron designs may be quite different but complementary, such as neurons from variational quantum circuits (VQC) and Quantumflow. More specifically, VQC can apply real-valued weights but suffer from being extended to multiple layers, while QuantumFlow can build a multi-layer network efficiently, but is limited to use binary weights. To take their respective advantages, we propose to mix them together and figure out a way to connect them seamlessly without additional costly measurement. We further investigate the design principles to mix quantum neurons, which can provide guidance for quantum neural architecture exploration in the future. Experimental results demonstrate that the identified quantum neural architectures with mixed quantum neurons can achieve 90.62% of accuracy on the MNIST dataset, compared with 52.77% and 69.92% on the VQC and QuantumFlow, respectively.

Zhiding Liang, Zhepeng Wang, Junhuan Yang et al.

In the noisy intermediate-scale quantum (NISQ) era, one of the key questions is how to deal with the high noise level existing in physical quantum bits (qubits). Quantum error correction is promising but requires an extensive number (e.g., over 1,000) of physical qubits to create one "perfect" qubit, exceeding the capacity of the existing quantum computers. This paper aims to tackle the noise issue from another angle: instead of creating perfect qubits for general quantum algorithms, we investigate the potential to mitigate the noise issue for dedicate algorithms. Specifically, this paper targets quantum neural network (QNN), and proposes to learn the errors in the training phase, so that the identified QNN model can be resilient to noise. As a result, the implementation of QNN needs no or a small number of additional physical qubits, which is more realistic for the near-term quantum computers. To achieve this goal, an application-specific compiler is essential: on the one hand, the error cannot be learned if the mapping from logical qubits to physical qubits exists randomness; on the other hand, the compiler needs to be efficient so that the lengthy training procedure can be completed in a reasonable time. In this paper, we utilize the recent QNN framework, QuantumFlow, as a case study. Experimental results show that the proposed approach can optimize QNN models for different errors in qubits, achieving up to 28% accuracy improvement compared with the model obtained by the error-agnostic training.