QuASeR -- Quantum Accelerated De Novo DNA Sequence Reconstruction

In this article, we present QuASeR, a reference-free DNA sequence reconstruction implementation via de novo assembly on both gate-based and quantum annealing platforms. Each one of the four steps of the implementation (TSP, QUBO, Hamiltonians and QAOA) is explained with simple proof-of-concept examples to target both the genomics research community and quantum application developers in a self-contained manner. The details of the implementation are discussed for the various layers of the quantum full-stack accelerator design. We also highlight the limitations of current classical simulation and available quantum hardware systems. The implementation is open-source and can be found on https://github.com/prince-ph0en1x/QuASeR.Comment: 24 page

The state of quantum computing applications in health and medicine

Quantum computing hardware and software have made enormous strides over the last years. Questions around quantum computing's impact on research and society have changed from "if" to "when/how". The 2020s have been described as the "quantum decade", and the first production solutions that drive scientific and business value are expected to become available over the next years. Medicine, including fields in healthcare and life sciences, has seen a flurry of quantum-related activities and experiments in the last few years (although medicine and quantum theory have arguably been entangled ever since Schr\"odinger's cat). The initial focus was on biochemical and computational biology problems; recently, however, clinical and medical quantum solutions have drawn increasing interest. The rapid emergence of quantum computing in health and medicine necessitates a mapping of the landscape. In this review, clinical and medical proof-of-concept quantum computing applications are outlined and put into perspective. These consist of over 40 experimental and theoretical studies from the last few years. The use case areas span genomics, clinical research and discovery, diagnostics, and treatments and interventions. Quantum machine learning (QML) in particular has rapidly evolved and shown to be competitive with classical benchmarks in recent medical research. Near-term QML algorithms, for instance, quantum support vector classifiers and quantum neural networks, have been trained with diverse clinical and real-world data sets. This includes studies in generating new molecular entities as drug candidates, diagnosing based on medical image classification, predicting patient persistence, forecasting treatment effectiveness, and tailoring radiotherapy. The use cases and algorithms are summarized and an outlook on medicine in the quantum era, including technical and ethical challenges, is provided

Genome assembly using quantum and quantum-inspired annealing

Recent advances in DNA sequencing open prospects to make whole-genome analysis rapid and reliable, which is promising for various applications including personalized medicine. However, existing techniques for {\it de novo} genome assembly, which is used for the analysis of genomic rearrangements, chromosome phasing, and reconstructing genomes without a reference, require solving tasks of high computational complexity. Here we demonstrate a method for solving genome assembly tasks with the use of quantum and quantum-inspired optimization techniques. Within this method, we present experimental results on genome assembly using quantum annealers both for simulated data and the $\phi$X 174 bacteriophage. Our results pave a way for an increase in the efficiency of solving bioinformatics problems with the use of quantum computing and, in particular, quantum annealing. We expect that the new generation of quantum annealing devices would outperform existing techniques for {\it de novo} genome assembly. To the best of our knowledge, this is the first experimental study of de novo genome assembly problems both for real and synthetic data on quantum annealing devices and quantum-inspired techniques.Comment: 9 pages, 4 figure

Classical-to-Quantum Sequence Encoding in Genomics

DNA sequencing allows for the determination of the genetic code of an organism, and therefore is an indispensable tool that has applications in Medicine, Life Sciences, Evolutionary Biology, Food Sciences and Technology, and Agriculture. In this paper, we present several novel methods of performing classical-to-quantum data encoding inspired by various mathematical fields, and we demonstrate these ideas within Bioinformatics. In particular, we introduce algorithms that draw inspiration from diverse fields such as Electrical and Electronic Engineering, Information Theory, Differential Geometry, and Neural Network architectures. We provide a complete overview of the existing data encoding schemes and show how to use them in Genomics. The algorithms provided utilise lossless compression, wavelet-based encoding, and information entropy. Moreover, we propose a contemporary method for testing encoded DNA sequences using Quantum Boltzmann Machines. To evaluate the effectiveness of our algorithms, we discuss a potential dataset that serves as a sandbox environment for testing against real-world scenarios. Our research contributes to developing classical-to-quantum data encoding methods in the science of Bioinformatics by introducing innovative algorithms that utilise diverse fields and advanced techniques. Our findings offer insights into the potential of Quantum Computing in Bioinformatics and have implications for future research in this area.Comment: 58 pages, 14 figure

ChemiQ: A Chemistry Simulator for Quantum Computer

Quantum computing, an innovative computing system carrying prominent processing rate, is meant to be the solutions to problems in many fields. Among these realms, the most intuitive application is to help chemical researchers correctly de-scribe strong correlation and complex systems, which are the great challenge in current chemistry simulation. In this paper, we will present a standalone quantum simulation tool for chemistry, ChemiQ, which is designed to assist people carry out chemical research or molecular calculation on real or virtual quantum computers. Under the idea of modular programming in C++ language, the software is designed as a full-stack tool without third-party physics or chemistry application packages. It provides services as follow: visually construct molecular structure, quickly simulate ground-state energy, scan molecular potential energy curve by distance or angle, study chemical reaction, and return calculation results graphically after analysis.Comment: software,7 pages, 5 figure

Quantum Computing for Molecular Biology

Molecular biology and biochemistry interpret microscopic processes in the living world in terms of molecular structures and their interactions, which are quantum mechanical by their very nature. Whereas the theoretical foundations of these interactions are very well established, the computational solution of the relevant quantum mechanical equations is very hard. However, much of molecular function in biology can be understood in terms of classical mechanics, where the interactions of electrons and nuclei have been mapped onto effective classical surrogate potentials that model the interaction of atoms or even larger entities. The simple mathematical structure of these potentials offers huge computational advantages; however, this comes at the cost that all quantum correlations and the rigorous many-particle nature of the interactions are omitted. In this work, we discuss how quantum computation may advance the practical usefulness of the quantum foundations of molecular biology by offering computational advantages for simulations of biomolecules. We not only discuss typical quantum mechanical problems of the electronic structure of biomolecules in this context, but also consider the dominating classical problems (such as protein folding and drug design) as well as data-driven approaches of bioinformatics and the degree to which they might become amenable to quantum simulation and quantum computation.Comment: 76 pages, 7 figure