Quantum-inspired Reinforcement Learning for Synthesizable Drug Design

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.

Quantum-machine-assisted Drug Discovery: Survey and Perspective

Drug discovery and development is a highly complex and costly endeavor, typically requiring over a decade and substantial financial investment to bring a new drug to market. Traditional computer-aided drug design (CADD) has made significant progress in accelerating this process, but the development of quantum computing offers potential due to its unique capabilities. This paper discusses the integration of quantum computing into drug discovery and development, focusing on how quantum technologies might accelerate and enhance various stages of the drug development cycle. Specifically, we explore the application of quantum computing in addressing challenges related to drug discovery, such as molecular simulation and the prediction of drug-target interactions, as well as the optimization of clinical trial outcomes. By leveraging the inherent capabilities of quantum computing, we might be able to reduce the time and cost associated with bringing new drugs to market, ultimately benefiting public health.

Qsco: A Quantum Scoring Module for Open-set Supervised Anomaly Detection

Open set anomaly detection (OSAD) is a crucial task that aims to identify abnormal patterns or behaviors in data sets, especially when the anomalies observed during training do not represent all possible classes of anomalies. The recent advances in quantum computing in handling complex data structures and improving machine learning models herald a paradigm shift in anomaly detection methodologies. This study proposes a Quantum Scoring Module (Qsco), embedding quantum variational circuits into neural networks to enhance the model's processing capabilities in handling uncertainty and unlabeled data. Extensive experiments conducted across eight real-world anomaly detection datasets demonstrate our model's superior performance in detecting anomalies across varied settings and reveal that integrating quantum simulators does not result in prohibitive time complexities. Our study validates the feasibility of quantum-enhanced anomaly detection methods in practical applications.

Graph Learning for Parameter Prediction of Quantum Approximate Optimization Algorithm

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.

RobustState: Boosting Fidelity of Quantum State Preparation via Noise-Aware Variational Training

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.

QuEst: Graph Transformer for Quantum Circuit Reliability Estimation

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.

PAN: Pulse Ansatz on NISQ Machines

Variational quantum algorithms (VQAs) have demonstrated great potentials in the 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. In quantum computers, the gate ansatz will eventually be transformed into control signals such as microwave pulses on transmons. And the control pulses need elaborate calibration 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 PAN, a native-pulse ansatz generator framework for VQAs. We generate native-pulse ansatz with trainable parameters for amplitudes and frequencies. In our proposed PAN, we are tuning parametric pulses, which are natively supported on NISQ computers. Considering that parameter-shift rules do not hold for native-pulse ansatz, we need to deploy non-gradient optimizers. 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 to validate our methods. When adopted on NISQ machines, PAN obtained improved the performance with decreased latency by an average of 86%. PAN is able to achieve 99.336% and 96.482% accuracy for VQE tasks on H2 and HeH+ respectively, even with considerable noises in NISQ machines.

Exploration of Quantum Neural Architecture by Mixing Quantum Neuron Designs

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 variation 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.

Can Noise on Qubits Be Learned in Quantum Neural Network? A Case Study on QuantumFlow

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.