Quantum algorithm with rigorous truncation error bounds and spectral gap guarantees for free energy estimation in finite-temperature Coulomb quantum systems via Markovian Gibbs sampling.
Fullqubit alchemist: Quantum algorithm for alchemical free energy calculations
5 Pith papers cite this work, alongside 1 external citations. Polarity classification is still indexing.
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abstract
Accurately computing the free energies of biological processes is a cornerstone of computer-aided drug design, but it is a daunting task. The need to sample vast conformational spaces and account for entropic contributions makes the estimation of binding free energies very expensive. While classical methods, such as thermodynamic integration and alchemical free energy calculations, have significantly contributed to reducing computational costs, they still face limitations in terms of efficiency and scalability. We tackle this through a quantum algorithm for the estimation of free energy differences by adapting the existing Liouvillian approach and introducing several key algorithmic improvements. We directly implement the Liouvillian operator and provide an efficient description of electronic forces acting on both nuclear and electronic particles on the quantum ground state potential energy surface. This leads to super-polynomial runtime scaling improvements in the precision of our Liouvillian simulation approach and quadratic improvements in the scaling with the number of particles relative to prior quantum algorithms. Second, our algorithm calculates free energy differences via a fully quantum implementation of thermodynamic integration and alchemy, thereby foregoing expensive entropy estimation subroutines used in prior works. Our results open new avenues towards the application of quantum computers in drug discovery.
fields
quant-ph 5years
2026 5verdicts
UNVERDICTED 5representative citing papers
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Green-Kubo transport coefficients are recast as a quantum phase estimation readout problem inside the Koopman-von Neumann representation of classical NVE and NVT dynamics.
A new ancilla-free amplitude estimation method uses statistical eigengap estimation to achieve near-optimal query-depth tradeoffs in low-depth regimes with provable guarantees.
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citing papers explorer
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Computing the free energy of quantum Coulomb gases and molecules via quantum Gibbs sampling
Quantum algorithm with rigorous truncation error bounds and spectral gap guarantees for free energy estimation in finite-temperature Coulomb quantum systems via Markovian Gibbs sampling.
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End-to-End Molecular Dynamics with a Langevin Thermostat on Quantum Circuits
Quantum-circuit framework for canonical-ensemble molecular dynamics via KvN wave functions, Langevin decomposition, PITE cosine diffusion with analytic temperature-bias correction, demonstrated on H2 vibrational DOS and TST rate.
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Koopman--von Neumann Molecular Dynamics for Green--Kubo Transport Coefficients
Green-Kubo transport coefficients are recast as a quantum phase estimation readout problem inside the Koopman-von Neumann representation of classical NVE and NVT dynamics.
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Low-depth amplitude estimation via statistical eigengap estimation
A new ancilla-free amplitude estimation method uses statistical eigengap estimation to achieve near-optimal query-depth tradeoffs in low-depth regimes with provable guarantees.
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Nanostructure modelling with early fault tolerant quantum computers
Quantum simulation framework for ground-state energies of 4- and 8-electron double quantum dots on surface-code fault-tolerant hardware, with resource estimates of 226k-314k physical qubits and 24 hours to 3.4 days runtime at 10^{-3} noise.