Sophia Simon

We provide several quantum algorithms for continuous optimization that do not require gradient estimation. Instead, we encode the optimization problem into the dynamics of a physical system and coherently simulate the time evolution. Our first two algorithms can find local optima of a differentiable function $f: \mathbb{R}^N \rightarrow \mathbb{R}$ by simulating either classical or quantum dynamics with friction via a time-dependent Hamiltonian. We show that for the benchmark problem of optimizing a locally quadratic objective function, these methods require a total of $O(N^2\kappa^2/h_x^2\epsilon)$ queries to a phase oracle to find an $\epsilon$-approximate local optimum, where $\kappa$ is the condition number of the Hessian matrix and $h_x$ is the discretization spacing. In contrast, we show that methods based on gradient descent require $O(N^{3/2}(1/\epsilon)^{\kappa \log(3)/4})$ queries. This corresponds to an exponential separation between the query upper bounds for the benchmark problem. Our third algorithm can find the global optimum of $f$ by preparing a classical low-temperature thermal state via simulation of the classical Liouvillian operator associated with the Nosé Hamiltonian. We use results from the quantum thermodynamics literature to bound the thermalization time for the discrete system. Additionally, we analyze barren plateau effects that commonly plague quantum optimization algorithms and observe that our approach is vastly less sensitive to this problem than standard gradient-based optimization. Our results suggests that these dynamical optimization approaches may be far more scalable for future quantum machine learning, optimization and variational experiments than was widely believed.

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.