output
20202025
most citedDrug design on quantum computers

127 citations

13 papers

quant-ph2025★ 5 cited

Molecular Properties from Quantum Krylov Subspace Diagonalization

Oumarou Oumarou, Pauline J. Ollitrault, Cristian L. Cortes +3

Quantum Krylov subspace diagonalization is a prominent candidate for early fault tolerant quantum simulation of many-body and molecular systems, but so far the focus has been mainl…

quant-ph2024★ 24 cited

Reducing the runtime of fault-tolerant quantum simulations in chemistry through symmetry-compressed double factorization

Dario Rocca, Cristian L. Cortes, Jerome Gonthier +7

Quantum phase estimation based on qubitization is the state-of-the-art fault-tolerant quantum algorithm for computing ground-state energies in chemical applications. In this contex…

quant-ph2023★ 7 cited

Estimation of electrostatic interaction energies on a trapped-ion quantum computer

Pauline J. Ollitrault, Matthias Loipersberger, Robert M. Parrish +12

We present the first hardware implementation of electrostatic interaction energies using a trapped-ion quantum computer. As test system for our computation, we focus on the reducti…

quant-ph2023

Quantum Fourier Networks for Solving Parametric PDEs

Nishant Jain, Jonas Landman, Natansh Mathur +1

Many real-world problems, like modelling environment dynamics, physical processes, time series etc., involve solving Partial Differential Equations (PDEs) parameterised by problem-…

q-fin.ST2023★ 1 cited

Improved Financial Forecasting via Quantum Machine Learning

Sohum Thakkar, Skander Kazdaghli, Natansh Mathur +3

Quantum algorithms have the potential to enhance machine learning across a variety of domains and applications. In this work, we show how quantum machine learning can be used to im…

quant-ph2023★ 16 cited

Fault-tolerant quantum computation of molecular observables

Mark Steudtner, Sam Morley-Short, William Pol +8

Over the past three decades significant reductions have been made to the cost of estimating ground-state energies of molecular Hamiltonians with quantum computers. However, compara…

quant-ph2023★ 127 cited

Drug design on quantum computers

Raffaele Santagati, Alan Aspuru-Guzik, Ryan Babbush +12

Quantum computers promise to impact industrial applications, for which quantum chemical calculations are required, by virtue of their high accuracy. This perspective explores the c…

quant-ph2022

Quantum Neural Networks for a Supply Chain Logistics Application

Randall Correll, Sean J. Weinberg, Fabio Sanches +2

Problem instances of a size suitable for practical applications are not likely to be addressed during the noisy intermediate-scale quantum (NISQ) period with (almost) pure quantum…

quant-ph2022★ 19 cited

Accelerating Quantum Computations of Chemistry Through Regularized Compressed Double Factorization

Oumarou Oumarou, Maximilian Scheurer, Robert M. Parrish +2

We propose the regularized compressed double factorization (RC-DF) method to classically compute compressed representations of molecular Hamiltonians that enable efficient simulati…

cs.LG2022★ 1 cited

Reinforcement Learning for Multi-Truck Vehicle Routing Problems

Joshua Levin, Randall Correll, Takanori Ide +3

Deep reinforcement learning (RL) has been shown to be effective in producing approximate solutions to some vehicle routing problems (VRPs), especially when using policies generated…

quant-ph2022★ 30 cited

Quantum Reinforcement Learning via Policy Iteration

El Amine Cherrat, Iordanis Kerenidis, Anupam Prakash

Quantum computing has shown the potential to substantially speed up machine learning applications, in particular for supervised and unsupervised learning. Reinforcement learning, o…

quant-ph2020★ 41 cited

Expectation Values from the Single-Layer Quantum Approximate Optimization Algorithm on Ising Problems

Asier Ozaeta, Wim van Dam, Peter L. McMahon

We report on the energy-expectation-value landscapes produced by the single-layer () Quantum Approximate Optimization Algorithm (QAOA) when being used to solve Ising problems.…

quant-ph2020★ 2 cited

Low Rank Density Matrix Evolution for Noisy Quantum Circuits

Yi-Ting Chen, Collin Farquhar, Robert M. Parrish

In this work, we present an efficient rank-compression approach for the classical simulation of Kraus decoherence channels in noisy quantum circuits. The approximation is achieved…