The prospects of quantum computing in computational molecular biology

Abstract

Quantum computers can in principle solve certain problems exponentially more quickly than their classical counterparts. We have not yet reached the advent of useful quantum computation, but when we do, it will affect nearly all scientific disciplines. In this review, we examine how current quantum algorithms could revolutionize computational biology and bioinformatics. There are potential benefits across the entire field, from the ability to process vast amounts of information and run machine learning algorithms far more efficiently, to algorithms for quantum simulation that are poised to improve computational calculations in drug discovery, to quantum algorithms for optimization that may advance fields from protein structure prediction to network analysis. However, these exciting prospects are susceptible to "hype", and it is also important to recognize the caveats and challenges in this new technology. Our aim is to introduce the promise and limitations of emerging quantum computing technologies in the areas of computational molecular biology and bioinformatics.

arXiv comment23 pages, 3 figures

References in corpus (78)

• Quantum Computing in the NISQ era and beyond
• Supplementary information for "Quantum supremacy using a programmable superconducting processor"
• Quantum Machine Learning
• A variational eigenvalue solver on a quantum processor
• Elementary gates for quantum computation
• Quantum algorithm for solving linear systems of equations
• Automatic chemical design using a data-driven continuous representation of molecules
• Surface codes: Towards practical large-scale quantum computation
• Hardware-efficient Variational Quantum Eigensolver for Small Molecules and Quantum Magnets
• Barren plateaus in quantum neural network training landscapes
• The theory of variational hybrid quantum-classical algorithms
• A Quantum Adiabatic Evolution Algorithm Applied to Random Instances of an NP-Complete Problem
• ANI-1: An extensible neural network potential with DFT accuracy at force field computational cost
• Quantum support vector machine for big data classification
• Quantum machine learning in feature Hilbert spaces
• Quantum computational chemistry
• Adiabatic Quantum Computing
• Quantum Chemistry in the Age of Quantum Computing
• Quantum Convolutional Neural Networks
• Simulated Quantum Computation of Molecular Energies
• Quantum principal component analysis
• Error mitigation for short-depth quantum circuits
• Optical Quantum Computing
• Accurate De Novo Prediction of Protein Contact Map by Ultra-Deep Learning Model
• Quantum random access memory
• Hamiltonian Simulation by Qubitization
• Scalable Quantum Simulation of Molecular Energies
• Optimal Hamiltonian Simulation by Quantum Signal Processing
• High-fidelity two-qubit quantum logic gates using trapped calcium-43 ions
• High-fidelity quantum logic gates using trapped-ion hyperfine qubits
• Elucidating Reaction Mechanisms on Quantum Computers
• From the Quantum Approximate Optimization Algorithm to a Quantum Alternating Operator Ansatz
• Simulation of Many-Body Fermi Systems on a Universal Quantum Computer
• On the role of entanglement in quantum computational speed-up
• High-fidelity preparation, gates, memory and readout of a trapped-ion quantum bit
• Defining and detecting quantum speedup
• Quantum generative adversarial learning
• The Bravyi-Kitaev transformation for quantum computation of electronic structure
• Variational ansatz-based quantum simulation of imaginary time evolution
• Quantum machine learning: a classical perspective
• Quantum generative adversarial networks
• Simulation of Electronic Structure Hamiltonians Using Quantum Computers
• Quantum-enhanced machine learning
• Robust determination of molecular spectra on a quantum processor
• Polynomial-time quantum algorithm for the simulation of chemical dynamics
• Continuous-variable quantum neural networks
• Quantum Boltzmann Machine
• The Ion Trap Quantum Information Processor
• Architectures for a quantum random access memory
• Quantum Implementation of Unitary Coupled Cluster for Simulating Molecular Electronic Structure
• Prediction by linear regression on a quantum computer
• Quantum generalisation of feedforward neural networks
• Error-mitigated digital quantum simulation
• Persistent Homology of Complex Networks
• Qubitization of Arbitrary Basis Quantum Chemistry Leveraging Sparsity and Low Rank Factorization
• Estimation of effective temperatures in quantum annealers for sampling applications: A case study with possible applications in deep learning
• Topological Data Analysis of Biological Aggregation Models
• How Powerful is Adiabatic Quantum Computation?
• Tomography and Generative Data Modeling via Quantum Boltzmann Training
• Quantum Variational Autoencoder
• High-precision quantum algorithms for partial differential equations
• Circuit-Based Quantum Random Access Memory for Classical Data
• Quantum Algorithm for Linear Regression
• Improved Techniques for Preparing Eigenstates of Fermionic Hamiltonians
• On the construction of model Hamiltonians for adiabatic quantum computation and its application to finding low energy conformations of lattice protein models
• Exploiting locality in quantum computation for quantum chemistry
• Quantum spectral methods for differential equations
• Calculating the Thermal Rate Constant with Exponential Speed-Up on a Quantum Computer
• Google in a Quantum Network
• Quantum Inference on Bayesian Networks
• Quantum assisted Gaussian process regression
• Detecting Multiple Communities Using Quantum Annealing on the D-Wave System
• Advances in Quantum Reinforcement Learning
• Bayesian Deep Learning on a Quantum Computer
• Centrality measure based on continuous-time quantum walks and experimental realization
• A Robust Quantum Random Access Memory
• Relativistic quantum chemistry on quantum computers
• Quantum algorithms for training Gaussian Processes

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• Quantum in the media: A content analysis of frames in Dutch newspapers
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• A QUBO formulation for the Tree Containment problem
• Study of using Quantum Computer to Solve Poisson Equation in Gate Insulators
• Quantum many-body simulation of finite-temperature systems with sampling a series expansion of a quantum imaginary-time evolution
• Quantum Computational Insurance and Actuarial Science
• Experimental characterization of quantum processes: a selective and efficient method in arbitrary finite dimension
• Integrating Quantum Algorithms Into Classical Frameworks: A Predictor-corrector Approach Using HHL
• Quantum-Classical Computing for Time-Dependent Ion-Atom Collision Dynamics: Applications to Charge Transfer Cross Section Simulations