Quantum circuits that are classically simulatable tell us when quantum computation becomes less powerful than or equivalent to classical computation. Such classically simulatable circuits are of importance because they illustrate what makes universal quantum computation different from classical computers. In this work, we propose a novel family of classically simulatable circuits by making use of dual-unitary quantum circuits (DUQCs), which have been recently investigated as exactly solvable models of non-equilibrium physics, and we characterize their computational power. Specifically, we investigate the computational complexity of the problem of calculating local expectation values and the sampling problem of one-dimensional DUQCs, and we generalize them to two spatial dimensions. We reveal that a local expectation value of a DUQC is classically simulatable at an early time, which is linear in a system length. In contrast, in a late time, they can perform universal quantum computation, and the problem becomes a BQP-complete problem. Moreover, classical simulation of sampling from a DUQC turns out to be hard.
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Existing quantum compilers optimize quantum circuits by applying circuit transformations designed by experts. This approach requires significant manual effort to design and implement circuit transformations for different quantum devices, which use different gate sets, and can miss optimizations that are hard to find manually. We propose Quartz, a quantum circuit superoptimizer that automatically generates and verifies circuit transformations for arbitrary quantum gate sets. For a given gate set, Quartz generates candidate circuit transformations by systematically exploring small circuits and verifies the discovered transformations using an automated theorem prover. To optimize a quantum circuit, Quartz uses a cost-based backtracking search that applies the verified transformations to the circuit. Our evaluation on three popular gate sets shows that Quartz can effectively generate and verify transformations for different gate sets. The generated transformations cover manually designed transformations used by existing optimizers and also include new transformations. Quartz is therefore able to optimize a broad range of circuits for diverse gate sets, outperforming or matching the performance of hand-tuned circuit optimizers.
In this work a quantum analogue of Bayesian statistical inference is considered. Based on the notion of instrument, we propose a sequential measurement scheme from which observations needed for statistical inference are obtained. We further put forward a quantum analogue of Bayes rule, which states how the prior normal state of a quantum system updates under those observations. We next generalize the fundamental notions and results of Bayesian statistics according to the quantum Bayes rule. It is also note that our theory retains the classical one as its special case. Finally, we investigate the limit of posterior normal state as the number of observations tends to infinity.
In this work, we introduce a novel approach to formulating an artificial viscosity for shock capturing in nonlinear hyperbolic systems by utilizing the property that the solutions of hyperbolic conservation laws are not reversible in time in the vicinity of shocks. The proposed approach does not require any additional governing equations or a priori knowledge of the hyperbolic system in question, is independent of the mesh and approximation order, and requires the use of only one tunable parameter. The primary novelty is that the resulting artificial viscosity is unique for each component of the conservation law which is advantageous for systems in which some components exhibit discontinuities while others do not. The efficacy of the method is shown in numerical experiments of multi-dimensional hyperbolic conservation laws such as nonlinear transport, Euler equations, and ideal magnetohydrodynamics using a high-order discontinuous spectral element method on unstructured grids.
Molecular mechanics (MM) potentials have long been a workhorse of computational chemistry. Leveraging accuracy and speed, these functional forms find use in a wide variety of applications in biomolecular modeling and drug discovery, from rapid virtual screening to detailed free energy calculations. Traditionally, MM potentials have relied on human-curated, inflexible, and poorly extensible discrete chemical perception rules or applying parameters to small molecules or biopolymers, making it difficult to optimize both types and parameters to fit quantum chemical or physical property data. Here, we propose an alternative approach that uses graph neural networks to perceive chemical environments, producing continuous atom embeddings from which valence and nonbonded parameters can be predicted using invariance-preserving layers. Since all stages are built from smooth neural functions, the entire process is modular and end-to-end differentiable with respect to model parameters, allowing new force fields to be easily constructed, extended, and applied to arbitrary molecules. We show that this approach is not only sufficiently expressive to reproduce legacy atom types, but that it can learn to accurately reproduce and extend existing molecular mechanics force fields. Trained with arbitrary loss functions, it can construct entirely new force fields self-consistently applicable to both biopolymers and small molecules directly from quantum chemical calculations, with superior fidelity than traditional atom or parameter typing schemes. When trained on the same quantum chemical small molecule dataset used to parameterize the openff-1.2.0 small molecule force field augmented with a peptide dataset, the resulting espaloma model shows superior accuracy vis-\`a-vis experiments in computing relative alchemical free energy calculations for a popular benchmark set.
We provide a decision theoretic analysis of bandit experiments. The setting corresponds to a dynamic programming problem, but solving this directly is typically infeasible. Working within the framework of diffusion asymptotics, we define suitable notions of asymptotic Bayes and minimax risk for bandit experiments. For normally distributed rewards, the minimal Bayes risk can be characterized as the solution to a nonlinear second-order partial differential equation (PDE). Using a limit of experiments approach, we show that this PDE characterization also holds asymptotically under both parametric and non-parametric distribution of the rewards. The approach further describes the state variables it is asymptotically sufficient to restrict attention to, and therefore suggests a practical strategy for dimension reduction. The upshot is that we can approximate the dynamic programming problem defining the bandit experiment with a PDE which can be efficiently solved using sparse matrix routines. We derive the optimal Bayes and minimax policies from the numerical solutions to these equations. The proposed policies substantially dominate existing methods such as Thompson sampling. The framework also allows for substantial generalizations to the bandit problem such as time discounting and pure exploration motives.
We describe a numerical algorithm for approximating the equilibrium-reduced density matrix and the effective (mean force) Hamiltonian for a set of system spins coupled strongly to a set of bath spins when the total system (system+bath) is held in canonical thermal equilibrium by weak coupling with a "super-bath". Our approach is a generalization of now standard typicality algorithms for computing the quantum expectation value of observables of bare quantum systems via trace estimators and Krylov subspace methods. In particular, our algorithm makes use of the fact that the reduced system density, when the bath is measured in a given random state, tends to concentrate about the corresponding thermodynamic averaged reduced system density. Theoretical error analysis and numerical experiments are given to validate the accuracy of our algorithm. Further numerical experiments demonstrate the potential of our approach for applications including the study of quantum phase transitions and entanglement entropy for long-range interaction systems.
Let $m$ be a positive integer and $p$ a prime. In this paper, we investigate the differential properties of the power mapping $x^{p^m+2}$ over $\mathbb{F}_{p^n}$, where $n=2m$ or $n=2m-1$. For the case $n=2m$, by transforming the derivative equation of $x^{p^m+2}$ and studying some related equations, we completely determine the differential spectrum of this power mapping. For the case $n=2m-1$, the derivative equation can be transformed to a polynomial of degree $p+3$. The problem is more difficult and we obtain partial results about the differential spectrum of $x^{p^m+2}$.
Works on quantum computing and cryptanalysis has increased significantly in the past few years. Various constructions of quantum arithmetic circuits, as one of the essential components in the field, has also been proposed. However, there has only been a few studies on finite field inversion despite its essential use in realizing quantum algorithms, such as in Shor's algorithm for Elliptic Curve Discrete Logarith Problem (ECDLP). In this study, we propose to reduce the depth of the existing quantum Fermat's Little Theorem (FLT)-based inversion circuit for binary finite field. In particular, we propose follow a complete waterfall approach to translate the Itoh-Tsujii's variant of FLT to the corresponding quantum circuit and remove the inverse squaring operations employed in the previous work by Banegas et al., lowering the number of CNOT gates (CNOT count), which contributes to reduced overall depth and gate count. Furthermore, compare the cost by firstly constructing our method and previous work's in Qiskit quantum computer simulator and perform the resource analysis. Our approach can serve as an alternative for a time-efficient implementation.
Recent decades, the emergence of numerous novel algorithms makes it a gimmick to propose an intelligent optimization system based on metaphor, and hinders researchers from exploring the essence of search behavior in algorithms. However, it is difficult to directly discuss the search behavior of an intelligent optimization algorithm, since there are so many kinds of intelligent schemes. To address this problem, an intelligent optimization system is regarded as a simulated physical optimization system in this paper. The dynamic search behavior of such a simplified physical optimization system are investigated with quantum theory. To achieve this goal, the Schroedinger equation is employed as the dynamics equation of the optimization algorithm, which is used to describe dynamic search behaviours in the evolution process with quantum theory. Moreover, to explore the basic behaviour of the optimization system, the optimization problem is assumed to be decomposed and approximated. Correspondingly, the basic search behaviour is derived, which constitutes the basic iterative process of a simple optimization system. The basic iterative process is compared with some classical bare-bones schemes to verify the similarity of search behavior under different metaphors. The search strategies of these bare bones algorithms are analyzed through experiments.
After spending 9 years in Quantum Computing and given the impending timeline of developing good quality quantum processing units, it is the moment to rethink the approach to advance quantum computing research. Rather than waiting for quantum hardware technologies to mature, we need to start assessing in tandem the impact of the occurrence of quantum computing in various scientific fields. However, for this purpose, we need to use a complementary but quite different approach than proposed by the NISQ vision, which is heavily focused on and burdened by the engineering challenges. That is why we propose and advocate the PISQ-approach: Perfect Intermediate-Scale Quantum computing based on the already known concept of perfect qubits. This will allow researchers to focus much more on the development of new applications by defining the algorithms in terms of perfect qubits and evaluating them on quantum computing simulators that are executed on supercomputers. It is not a long-term solution but it will allow universities to currently develop research on quantum logic and algorithms and companies can already start developing their internal know-how on quantum solutions.
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