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We introduce a quantum-classical generative model for small-molecule design, specifically targeting KRAS inhibitors for cancer therapy. We apply the method to design, select and synthesize 15 proposed molecules that could notably engage with KRAS for cancer therapy, with two holding promise for future development as inhibitors. This work showcases the potential of quantum computing to generate experimentally validated hits that compare favorably against classical models.

Quantum computing (QC) represents a paradigm shift in computational power, offering unique capabilities for addressing complex problems that are infeasible for classical computers. This review paper provides a detailed account of the current state of QC, with a particular focus on its applications within medicine. It explores fundamental concepts such as qubits, superposition, and entanglement, as well as the evolution of QC from theoretical foundations to practical advancements. The paper covers significant milestones where QC has intersected with medical research, including breakthroughs in drug discovery, molecular modeling, genomics, and medical diagnostics. Additionally, key quantum techniques such as quantum algorithms, quantum machine learning (QML), and quantum-enhanced imaging are explained, highlighting their relevance in healthcare. The paper also addresses challenges in the field, including hardware limitations, scalability, and integration within clinical environments. Looking forward, the paper discusses the potential for quantum-classical hybrid systems and emerging innovations in quantum hardware, suggesting how these advancements may accelerate the adoption of QC in medical research and clinical practice. By synthesizing reliable knowledge and presenting it through a comprehensive lens, this paper serves as a valuable reference for researchers interested in the transformative potential of QC in medicine.

Protein design is a technique to engineer proteins by permuting amino acids in the sequence to obtain novel functionalities. However, exploring all possible combinations of amino acids is generally impossible due to the exponential growth of possibilities with the number of designable sites. The present work introduces circuits implementing a pure quantum approach, Grover's algorithm, to solve protein design problems. Our algorithms can adjust to implement any custom pair-wise energy tables and protein structure models. Moreover, the algorithm's oracle is designed to consist of only adder functions. Quantum computer simulators validate the practicality of our circuits, containing up to 234 qubits. However, a smaller circuit is implemented on real quantum devices. Our results show that using [Formula: see text] iterations, the circuits find the correct results among all N possibilities, providing the expected quadratic speed up of Grover's algorithm over classical methods (i.e., [Formula: see text]).

Reference-guided DNA sequencing and alignment is an important process in computational molecular biology. The amount of DNA data grows very fast, and many new genomes are waiting to be sequenced while millions of private genomes need to be re-sequenced. Each human genome has 3.2B base pairs, and each one could be stored with 2 bits of information, so one human genome would take 6.4B bits or ∼760MB of storage (National Institute of General Medical Sciences, n.d.). Today's most powerful tensor processing units cannot handle the volume of DNA data necessitating a major leap in computing power. It is, therefore, important to investigate the usefulness of quantum computers in genomic data analysis, especially in DNA sequence alignment. Quantum computers are expected to be involved in DNA sequencing, initially as parts of classical systems, acting as quantum accelerators. The number of available qubits is increasing annually, and future quantum computers could conduct DNA sequencing, taking the place of classical computing systems. We present a novel quantum algorithm for reference-guided DNA sequence alignment modeled with gate-based quantum computing. The algorithm is scalable, can be integrated into existing classical DNA sequencing systems and is intentionally structured to limit computational errors. The quantum algorithm has been tested using the quantum processing units and simulators provided by IBM Quantum, and its correctness has been confirmed.

The review article presents the recent progress in quantum computing and simulation within the field of biological sciences. The article is designed mainly into two portions: quantum computing and quantum simulation. In the first part, significant aspects of quantum computing was illustrated, such as quantum hardware, quantum RAM and big data, modern quantum processors, qubit, superposition effect in quantum computation, quantum interference, quantum entanglement, and quantum logic gates. Simultaneously, in the second part, vital features of the quantum simulation was illustrated, such as the quantum simulator, algorithms used in quantum simulations, and the use of quantum simulation in biological science. Finally, the review provides exceptional views to future researchers about different aspects of quantum simulation in biological science.

The classification of chronic diseases has long been a prominent research focus in the field of public health, with widespread application of machine learning algorithms. Diabetes is one of the chronic diseases with a high prevalence worldwide and is considered a disease in its own right. Given the widespread nature of this chronic condition, numerous researchers are striving to develop robust machine learning algorithms for accurate classification. This study introduces a revolutionary approach for accurately classifying diabetes, aiming to provide new methodologies. An improved Secretary Bird Optimization Algorithm (QHSBOA) is proposed in combination with Kernel Extreme Learning Machine (KELM) for a diabetes classification prediction model. First, the Secretary Bird Optimization Algorithm (SBOA) is enhanced by integrating a particle swarm optimization search mechanism, dynamic boundary adjustments based on optimal individuals, and quantum computing-based t-distribution variations. The performance of QHSBOA is validated using the CEC2017 benchmark suite. Subsequently, QHSBOA is used to optimize the kernel penalty parameter [Formula: see text] and bandwidth [Formula: see text] of the KELM. Comparative experiments with other classification models are conducted on diabetes datasets. The experimental results indicate that the QHSBOA-KELM classification model outperforms other comparative models in four evaluation metrics: accuracy (ACC), Matthews correlation coefficient (MCC), sensitivity, and specificity. This approach offers an effective method for the early diagnosis and prediction of diabetes.

Practical challenges in simulating quantum systems on classical computers have been widely recognized in the quantum physics and quantum chemistry communities over the past century. Although many approximation methods have been introduced, the complexity of quantum mechanics remains hard to appease. The advent of quantum computation brings new pathways to navigate this challenging and complex landscape. By manipulating quantum states of matter and taking advantage of their unique features such as superposition and entanglement, quantum computers promise to efficiently deliver accurate results for many important problems in quantum chemistry, such as the electronic structure of molecules. In the past two decades, significant advances have been made in developing algorithms and physical hardware for quantum computing, heralding a revolution in simulation of quantum systems. This Review provides an overview of the algorithms and results that are relevant for quantum chemistry. The intended audience is both quantum chemists who seek to learn more about quantum computing and quantum computing researchers who would like to explore applications in quantum chemistry.

Contents §0. Introduction §1. Abelian problem on the stabilizer §2. Classical models of computations2.1. Boolean schemes and sequences of operations2.2. Reversible computations §3. Quantum formalism3.1. Basic notions and notation3.2. Transformations of mixed states3.3. Accuracy §4. Quantum models of computations4.1. Definitions and basic properties4.2. Construction of various operators from the elements of a basis4.3. Generalized quantum control and universal schemes §5. Measurement operators §6. Polynomial quantum algorithm for the stabilizer problem §7. Computations with perturbations: the choice of a model §8. Quantum codes (definitions and general properties)8.1. Basic notions and ideas8.2. One-to-one codes8.3. Many-to-one codes §9. Symplectic (additive) codes9.1. Algebraic preparation9.2. The basic construction9.3. Error correction procedure9.4. Torus codes §10. Error correction in the computation process: general principles10.1. Definitions and results10.2. Proofs §11. Error correction: concrete procedures11.1. The symplecto-classical case11.2. The case of a complete basis <P />Bibliography

For a practical quantum computer to operate, it is essential to properly manage decoherence. One important technique for doing this is the use of “decoherence-free subspaces” (DFSs), which have recently been demonstrated. Here we present the first use of DFSs to improve the performance of a quantum algorithm. An optical implementation of the Deutsch-Jozsa algorithm can be made insensitive to a particular class of phase noise by encoding information in the appropriate subspaces; we observe a reduction of the error rate from 35% to 7%, essentially its value in the absence of noise.

We show in detail how the Jordan-Wigner transformation can be used to simulate any fermionic many-body Hamiltonian on a quantum computer. We develop an algorithm based on appropriate qubit gates that takes a general fermionic Hamiltonian, written as products of a given number of creation and annihilation operators, as input. To demonstrate the applicability of the algorithm, we calculate eigenvalues and eigenvectors of two model Hamiltonians, the well-known Hubbard model and a generalized pairing Hamiltonian. Extensions to other systems are discussed.

The description of quantum many-body dynamics is extremely challenging on classical computers, as it can involve many degrees of freedom. However, the time evolution of quantum states is a natural application for quantum computers that are designed to efficiently perform unitary transformations. In this paper, we study quantum algorithms for response functions, relevant for describing different reactions governed by linear response. We focus on nuclear-physics applications and consider a qubit-efficient mapping on the lattice, which can efficiently represent the large volumes required for realistic scattering simulations. For the case of a contact interaction, we develop an algorithm for time evolution based on the Trotter approximation that scales logarithmically with the lattice size and is combined with quantum phase estimation. We eventually focus on the nuclear two-body system and a typical response function relevant for electron scattering as an example. We also investigate ground-state preparation and examine the total circuit depth required for a realistic calculation and the hardware noise level required to interpret the signal.

We propose a method for the implementation of one-way quantum computing in superconducting circuits. Measurement-based quantum computing is a universal quantum computation paradigm in which an initial cluster-state provides the quantum resource, while the iteration of sequential measurements and local rotations encodes the quantum algorithm. Up to now, technical constraints have limited a scalable approach to this quantum computing alternative. The initial cluster state can be generated with available controlled-phase gates, while the quantum algorithm makes use of high-fidelity readout and coherent feedforward. With current technology, we estimate that quantum algorithms with above 20 qubits may be implemented in the path towards quantum supremacy. Moreover, we propose an alternative initial state with properties of maximal persistence and maximal connectedness, reducing the required resources of one-way quantum computing protocols.Comment: 5+2 pages, 4 figure

We present Tierkreis, a higher-order dataflow graph program representation and runtime designed for compositional, quantum-classical hybrid algorithms. The design of the system is motivated by the remote nature of quantum computers, the need for hybrid algorithms to involve cloud and distributed computing, and the long-running nature of these algorithms. The graph-based representation reflects how designers reason about and visualise algorithms, and allows automatic parallelism and asynchronicity. A strong, static type system and higher-order semantics allow for high expressivity and compositionality in the program. The flexible runtime protocol enables third-party developers to add functionality using any language or environment. With Tierkreis, quantum software developers can easily build, visualise, verify, test, and debug complex hybrid workflows, and immediately deploy them to the cloud or a custom distributed environment.

The recent development of quantum computing, which uses entanglement, superposition, and other quantum fundamental concepts, can provide substantial processing advantages over traditional computing. These quantum features help solve many complex problems that cannot be solved otherwise with conventional computing methods. These problems include modeling quantum mechanics, logistics, chemical-based advances, drug design, statistical science, sustainable energy, banking, reliable communication, and quantum chemical engineering. The last few years have witnessed remarkable progress in quantum software and algorithm creation and quantum hardware research, which has significantly advanced the prospect of realizing quantum computers. It would be helpful to have comprehensive literature research on this area to grasp the current status and find outstanding problems that require considerable attention from the research community working in the quantum computing industry. To better understand quantum computing, this paper examines the foundations and vision based on current research in this area. We discuss cutting-edge developments in quantum computer hardware advancement and subsequent advances in quantum cryptography, quantum software, and high-scalability quantum computers. Many potential challenges and exciting new trends for quantum technology research and development are highlighted in this paper for a broader debate.

As quantum computers become available to the general public, the need has arisen to train a cohort of quantum programmers, many of whom have been developing classical computer programs for most of their careers. While currently available quantum computers have less than 100 qubits, quantum computing hardware is widely expected to grow in terms of qubit count, quality, and connectivity. This review aims to explain the principles of quantum programming, which are quite different from classical programming, with straightforward algebra that makes understanding of the underlying fascinating quantum mechanical principles optional. We give an introduction to quantum computing algorithms and their implementation on real quantum hardware. We survey 20 different quantum algorithms, attempting to describe each in a succinct and self-contained fashion. We show how these algorithms can be implemented on IBM's quantum computer, and in each case, we discuss the results of the implementation with respect to differences between the simulator and the actual hardware runs. This article introduces computer scientists, physicists, and engineers to quantum algorithms and provides a blueprint for their implementations.

The hope of the quantum computing field is that quantum architectures are able to scale up and realize fault-tolerant quantum computing. Due to engineering challenges, such ''cheap'' error correction may be decades away. In the meantime, we anticipate an era of ''costly'' error correction, or early fault-tolerant quantum computing. Costly error correction might warrant settling for error-prone quantum computations. This motivates the development of quantum algorithms which are robust to some degree of error as well as methods to analyze their performance in the presence of error. Several such algorithms have recently been developed; what is missing is a methodology to analyze their robustness. To this end, we introduce a randomized algorithm for the task of phase estimation and give an analysis of its performance under two simple noise models. In both cases the analysis leads to a noise threshold, below which arbitrarily high accuracy can be achieved by increasing the number of samples used in the algorithm. As an application of this general analysis, we compute the maximum ratio of the largest circuit depth and the dephasing scale such that performance guarantees hold. We calculate that the randomized algorithm can succeed with arbitrarily high probability as long as the required circuit depth is less than 0.916 times the dephasing scale.

Abstract Digital quantum computers provide a computational framework for solving the Schrödinger equation for a variety of many‐particle systems. Quantum computing algorithms for the quantum simulation of these systems have recently witnessed remarkable growth, notwithstanding the limitations of existing quantum hardware, especially as a tool for electronic structure computations in molecules. In this review, we provide a self‐contained introduction to emerging algorithms for the simulation of Hamiltonian dynamics and eigenstates, with emphasis on their applications to the electronic structure in molecular systems. Theoretical foundations and implementation details of the method are discussed, and their strengths, limitations, and recent advances are presented. This article is categorized under: Quantum Computing &gt; Algorithms Electronic Structure Theory &gt; Ab Initio Electronic Structure Methods Quantum Computing &gt; Theory Development

In 1994 Peter Shor [65] published a factoring algorithm for a quantum computer that finds the prime factors of a composite integer N more efficiently than is possible with the known algorithms for a classical com­ puter. Since the difficulty of the factoring problem is crucial for the se­ curity of a public key encryption system, interest (and funding) in quan­ tum computing and quantum computation suddenly blossomed. Quan­ tum computing had arrived. The study of the role of quantum mechanics in the theory of computa­ tion seems to have begun in the early 1980s with the publications of Paul Benioff [6]' [7] who considered a quantum mechanical model of computers and the computation process. A related question was discussed shortly thereafter by Richard Feynman [35] who began from a different perspec­ tive by asking what kind of computer should be used to simulate physics. His analysis led him to the belief that with a suitable class of "quantum machines" one could imitate any quantum system.

For a practical quantum computer to operate, it is essential to properly manage decoherence. One important technique for doing this is the use of "decoherence-free subspaces" (DFSs), which have recently been demonstrated. Here we present the first use of DFSs to improve the performance of a quantum algorithm. An optical implementation of the Deutsch-Jozsa algorithm can be made insensitive to a particular class of phase noise by encoding information in the appropriate subspaces; we observe a reduction of the error rate from 35% to 7%, essentially its value in the absence of noise.

The interpretation of measurements of high-energy particle collisions relies heavily on the performance of full event generators, which include the calculation of the hard process and the subsequent parton shower step. With the continuous improvement of quantum devices, dedicated algorithms are needed to exploit the potential quantum that computers can provide. We propose general and extendable algorithms for quantum gate computers to facilitate calculations of helicity amplitudes and the parton shower process. The helicity amplitude calculation exploits the equivalence between spinors and qubits and the unique features of a quantum computer to compute the helicities of each particle involved simultaneously, thus fully utilizing the quantum nature of the computation. This advantage over classical computers is further exploited by the simultaneous computation of s- and t-channel amplitudes for a $2\ensuremath{\rightarrow}2$ process. The parton shower algorithm simulates collinear emission for a two-step, discrete parton shower. In contrast to classical implementations, the quantum algorithm constructs a wave function with a superposition of all shower histories for the whole parton shower process, thus removing the need to explicitly keep track of individual shower histories. Both algorithms utilize the quantum computers ability to remain in a quantum state throughout the computation and represent a first step towards a quantum computing algorithm describing the full collision event at the LHC.