A perspective on the current state-of-the-art of quantum computing for drug discovery applications

Abstract

Computational chemistry is an essential tool in the pharmaceutical industry. Quantum computing is a fast evolving technology that promises to completely shift the computational capabilities in many areas of chemical research by bringing into reach currently impossible calculations. This perspective illustrates the near-future applicability of quantum computation to pharmaceutical problems. We briefly summarize and compare the scaling properties of state-of-the-art quantum algorithms, and provide novel estimates of the quantum computational cost of simulating progressively larger embedding regions of a pharmaceutically relevant covalent protein-drug complex involving the drug Ibrutinib. Carrying out these calculations requires an error-corrected quantum architecture, that we describe. Our estimates showcase that recent developments on quantum algorithms have dramatically reduced the quantum resources needed to run fully quantum calculations in active spaces of around 50 orbitals and electrons, from estimated over 1000 years using the Trotterisation approach to just a few days with sparse qubitisation, painting a picture of fast and exciting progress in this nascent field.

References in corpus (64)

• Fault-tolerant quantum computation by anyons
• Supplementary information for "Quantum supremacy using a programmable superconducting processor"
• A variational eigenvalue solver on a quantum processor
• Surface codes: Towards practical large-scale quantum computation
• The theory of variational hybrid quantum-classical algorithms
• Quantum Algorithms Revisited
• Intrinsic atomic orbitals: An unbiased bridge between quantum theory and chemical concepts
• Strong quantum computational advantage using a superconducting quantum processor
• The Variational Quantum Eigensolver: a review of methods and best practices
• An adaptive variational algorithm for exact molecular simulations on a quantum computer
• Fermionic quantum computation
• Hamiltonian Simulation by Qubitization
• Elucidating Reaction Mechanisms on Quantum Computers
• Hartree-Fock on a superconducting qubit quantum computer
• Towards Practical Quantum Variational Algorithms
• Determining eigenstates and thermal states on a quantum computer using quantum imaginary time evolution
• Demonstration of the trapped-ion quantum-CCD computer architecture
• Toward the first quantum simulation with quantum speedup
• The Bravyi-Kitaev transformation for quantum computation of electronic structure
• Hybrid Quantum-Classical Hierarchy for Mitigation of Decoherence and Determination of Excited States
• Benchmarking an 11-qubit quantum computer
• Deep neural network solution of the electronic Schrödinger equation
• A Theory of Trotter Error
• Quantum measurements and the Abelian Stabilizer Problem
• Variational Quantum Computation of Excited States
• Restrictions on Transversal Encoded Quantum Gate Sets
• Generalized Unitary Coupled Cluster Wavefunctions for Quantum Computation
• Quantum chemistry calculations on a trapped-ion quantum simulator
• Exponential suppression of bit or phase flip errors with repetitive error correction
• A Game of Surface Codes: Large-Scale Quantum Computing with Lattice Surgery
• Encoding Electronic Spectra in Quantum Circuits with Linear T Complexity
• Quantum Error Correction: An Introductory Guide
• Demonstration of fault-tolerant universal quantum gate operations
• Quantum embedding theories
• Even more efficient quantum computations of chemistry through tensor hypercontraction
• Solving strongly correlated electron models on a quantum computer
• Quantum computing enhanced computational catalysis
• Is there evidence for exponential quantum advantage in quantum chemistry?
• Hybrid quantum-classical approach to correlated materials
• Fault-tolerant operation of a logical qubit in a diamond quantum processor
• Accelerated Variational Quantum Eigensolver
• Qubitization of Arbitrary Basis Quantum Chemistry Leveraging Sparsity and Low Rank Factorization
• Magic State Distillation: Not as Costly as You Think
• Arbitrary accuracy iterative phase estimation algorithm as a two qubit benchmark
• Tapering off qubits to simulate fermionic Hamiltonians
• Heisenberg-limited ground state energy estimation for early fault-tolerant quantum computers
• Efficient quantum measurement of Pauli operators in the presence of finite sampling error
• Efficient synthesis of universal Repeat-Until-Success circuits
• Entangling logical qubits with lattice surgery
• A comparison of the Bravyi-Kitaev and Jordan-Wigner transformations for the quantum simulation of quantum chemistry
• Minimizing State Preparations in Variational Quantum Eigensolver by Partitioning into Commuting Families
• Codes and Protocols for Distilling $T$, controlled-$S$, and Toffoli Gates
• Minimizing estimation runtime on noisy quantum computers
• How will quantum computers provide an industrially relevant computational advantage in quantum chemistry?
• Quantum Computational Quantification of Protein-Ligand Interactions
• Demonstration of Adiabatic Variational Quantum Computing with a Superconducting Quantum Coprocessor
• Reduced Density Matrix Sampling: Self-consistent Embedding and Multiscale Electronic Structure on Current Generation Quantum Computers
• A Hybrid Classical/Quantum Approach for Large-Scale Studies of Quantum Systems with Density Matrix Embedding Theory
• Gutzwiller Hybrid Quantum-Classical Computing Approach for Correlated Materials
• The Early Days of Quantum Computation
• Demonstration of Shor encoding on a trapped-ion quantum computer
• Towards the Practical Application of Near-Term Quantum Computers in Quantum Chemistry Simulations: A Problem Decomposition Approach
• Estimating Phosphorescent Emission Energies in Ir(III) Complexes using Large-Scale Quantum Computing Simulations
• Variational quantum eigensolvers by variance minimization

Cited by in corpus (35)

• The Variational Quantum Eigensolver: a review of methods and best practices
• Drug design on quantum computers
• The state of quantum computing applications in health and medicine
• Orbital-optimized pair-correlated electron simulations on trapped-ion quantum computers
• Parallel window decoding enables scalable fault tolerant quantum computation
• A Hybrid Quantum Computing Pipeline for Real World Drug Discovery
• Block-encoding structured matrices for data input in quantum computing
• Quantifying the effect of gate errors on variational quantum eigensolvers for quantum chemistry
• Quantum Computation for Periodic Solids in Second Quantization
• Statistical phase estimation and error mitigation on a superconducting quantum processor
• Quantum Simulations of Chemistry in First Quantization with any Basis Set
• Atomic Quantum Technologies for Quantum Matter and Fundamental Physics Applications
• Reducing Entanglement With Physically-Inspired Fermion-To-Qubit Mappings
• Compilation of a simple chemistry application to quantum error correction primitives
• Hückel Molecular Orbital Theory on a Quantum Computer: A Scalable System-Agnostic Variational Implementation with Compact Encoding
• Quantum-machine-assisted Drug Discovery
• Workflow for practical quantum chemical calculations with quantum phase estimation algorithm: electronic ground and π-π* excited states of benzene and its derivatives†
• Mitigating Errors on Superconducting Quantum Processors through Fuzzy Clustering
• Quantum Computation of Electronic Structure with Projector Augmented-Wave Method and Plane Wave Basis Set
• Ab initio extended Hubbard model of short polyenes for efficient quantum computing
• SHARC-VQE: Simplified Hamiltonian Approach with Refinement and Correction enabled Variational Quantum Eigensolver for Molecular Simulation
• A scalable narrow linewidth high power laser for barium ion optical qubit
• Solvent distribution effects on quantum chemical calculations with quantum computers
• Extending Quantum Computing through Subspace, Embedding and Classical Molecular Dynamics Techniques
• The Electronic Structure of the Hydrogen Molecule: A Tutorial Exercise in Classical and Quantum Computation
• A quantum computing approach to fixed-node Monte Carlo using classical shadows
• Distributed quantum error correction based on hyperbolic Floquet codes
• Superconducting Qubit Readout Using Next-Generation Reservoir Computing
• Batched Line Search Strategy for Navigating through Barren Plateaus in Quantum Circuit Training
• Approximate Quadratization of High-Order Hamiltonians for Combinatorial Quantum Optimization
• Efficient measurement of neutral-atom qubits with matched filters
• Blockwise Optimization for Projective Variational Quantum Dynamics (BLOP-VQD): Algorithm and Implementation for Lattice Systems
• Metrics for spin-based computing
• Qubit frugal entanglement determination with the deep multi-scale entanglement renormalization ansatz
• Energy Spectra of Compressed Quantum States