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Clinical trials are pivotal in the drug discovery process to determine the safety and efficacy of a drug candidate. The high failure rates of these trials are attributed to deficiencies in clinical model development and protocol design. Improvements in the clinical drug design process could therefore yield significant benefits for all stakeholders involved. This paper examines the current challenges faced in clinical trial design and optimization, reviews established classical computational approaches, and introduces quantum algorithms aimed at enhancing these processes. Specifically, the focus is on three critical aspects: clinical trial simulations, site selection, and cohort identification. This study aims to provide a comprehensive framework that leverages quantum computing to innovate and refine the efficiency and effectiveness of clinical trials.

Feature selection plays an essential role in improving the predictive performance and interpretability of trained models in classical machine learning. On the other hand, the usability of conventional feature selection could be limited for quantum machine learning tasks; the technique might not provide a clear interpretation on embedding quantum circuits for classical data tasks and, more importantly, is not applicable to quantum data tasks. In this work, we propose a feature selection method with a specific focus on quantum machine learning. Our scheme treats the light-cones (i.e., subspace) of quantum models as features and then select relevant ones through training of the corresponding local quantum kernels. We numerically demonstrate its versatility for four different applications using toy tasks: (1) feature selection of classical inputs, (2) circuit architecture search for data embedding, (3) compression of quantum machine learning models and (4) subspace selection for quantum data. The proposed framework paves the way towards applications of quantum machine learning to practical tasks. Also, this technique could be used to practically test if the quantum machine learning tasks really need quantumness, while it is beyond the scope of this work.

Recently, the importance of analysing data and collecting valuable insight efficiently has been increasing in various fields. Estimating mutual information (MI) plays a critical role to investigate the relationship among multiple random variables with a nonlinear correlation. Particularly, the task to determine whether they are independent or not is called the independence test, whose core subroutine is estimating MI from given data. It is a fundamental tool in statistics and data analysis that can be applied in a wide range of application such as hypothesis testing, causal discovery and more. In this paper, we propose a method for estimating mutual information using the quantum kernel. We investigate the performance under various problem settings, such as different sample size or the shape of the probability distribution. As a result, the quantum kernel method showed higher performance than the classical one under the situation that the number of samples is small, the variance is large or the variables posses highly non-linear relationships. We discuss this behavior in terms of the central limit theorem and the structure of the corresponding quantum reproducing kernel Hilbert space., Comment: 20 pages, 10 figures

Quantum kernel method is a machine learning model exploiting quantum computers to calculate the quantum kernels (QKs) that measure the similarity between data. Despite the potential quantum advantage of the method, the commonly used fidelity-based QK suffers from a detrimental issue, which we call the vanishing similarity issue; detecting the difference between data becomes hard with the increase of the number of qubits, due to the exponential decrease of the expectation and the variance of the QK. This implies the need to design QKs alternative to the fidelity-based one. In this work, we propose a new class of QKs called the quantum Fisher kernels (QFKs) that take into account the geometric structure of the data source. We analytically and numerically demonstrate that the QFK based on the anti-symmetric logarithmic derivatives (ALDQFK) can avoid the issue when the alternating layered ansatzs (ALAs) are used, while the fidelity-based QK cannot even with the ALAs. Moreover, the Fourier analysis numerically elucidates that the ALDQFK can have expressivity comparable to that of the fidelity-based QK. These results indicate that the QFK paves the way for practical applications of quantum machine learning with possible quantum advantages.

This study describes a hybrid quantum-classical computational approach for designing synthesizable deuterated $Alq_3$ emitters possessing desirable emission quantum efficiencies (QEs). This design process has been performed on the tris(8-hydroxyquinolinato) ligands typically bound to aluminum in $Alq_3$. It involves a multi-pronged approach which first utilizes classical quantum chemistry to predict the emission QEs of the $Alq_3$ ligands. These initial results were then used as a machine learning dataset for a factorization machine-based model which was applied to construct an Ising Hamiltonian to predict emission quantum efficiencies on a classical computer. We show that such a factorization machine-based approach can yield accurate property predictions for all 64 deuterated $Alq_3$ emitters with 13 training values. Moreover, another Ising Hamiltonian could be constructed by including synthetic constraints which could be used to perform optimizations on a quantum simulator and device using the variational quantum eigensolver (VQE) and quantum approximate optimization algorithm (QAOA) to discover a molecule possessing the optimal QE and synthetic cost. We observe that both VQE and QAOA calculations can predict the optimal molecule with greater than 0.95 probability on quantum simulators. These probabilities decrease to 0.83 and 0.075 for simulations with VQE and QAOA, respectively, on a quantum device, but these can be improved to 0.90 and 0.084 by mitigating readout error. Application of a binary search routine on quantum devices improves these results to a probability of 0.97 for simulations involving VQE and QAOA., Comment: 13 pages, 10 figures

Recently, with the digitalization of medicine, the utilization of real-world medical data collected from clinical sites has been attracting attention. In this study, quantum computing was applied to a linear non-Gaussian acyclic model to discover causal relationships from real-world medical data alone. Specifically, the independence measure of DirectLiNGAM, a causal discovery algorithm, was calculated using the quantum kernel and its accuracy on real-world medical data was verified. When DirectLiNGAM with the quantum kernel (qLiNGAM) was applied to real-world medical data, a case was confirmed in which the causal structure could be correctly estimated when the amount of data was small, which was not possible with existing methods. Furthermore, qLiNGAM was implemented on real quantum hardware in an experiment using IBMQ. It is suggested that qLiNGAM may be able to discover new medical knowledge and contribute to the solution of medical problems, even when only a small amount of data is available., Comment: 9 pages, 9 figures