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We present a polynomial time exact quantum algorithm for the hidden subgroup problem in $Z_{m^k}^n$. The algorithm uses the quantum Fourier transform modulo m and does not require factorization of m. For smooth m, i.e., when the prime factors of m are of size poly(log m), the quantum Fourier transform can be exactly computed using the method discovered independently by Cleve and Coppersmith, while for general m, the algorithm of Mosca and Zalka is available. Even for m=3 and k=1 our result appears to be new. We also present applications to compute the structure of abelian and solvable groups whose order has the same (but possibly unknown) prime factors as m. The applications for solvable groups also rely on an exact version of a technique proposed by Watrous for computing the uniform superposition of elements of subgroups.

Deep Reinforcement Learning (RL) has considerably advanced over the past decade. At the same time, state-of-the-art RL algorithms require a large computational budget in terms of training time to converge. Recent work has started to approach this problem through the lens of quantum computing, which promises theoretical speed-ups for several traditionally hard tasks. In this work, we examine a class of hybrid quantumclassical RL algorithms that we collectively refer to as variational quantum deep Q-networks (VQ-DQN). We show that VQ-DQN approaches are subject to instabilities that cause the learned policy to diverge, study the extent to which this afflicts reproduciblity of established results based on classical simulation, and perform systematic experiments to identify potential explanations for the observed instabilities. Additionally, and in contrast to most existing work on quantum reinforcement learning, we execute RL algorithms on an actual quantum processing unit (an IBM Quantum Device) and investigate differences in behaviour between simulated and physical quantum systems that suffer from implementation deficiencies. Our experiments show that, contrary to opposite claims in the literature, it cannot be conclusively decided if known quantum approaches, even if simulated without physical imperfections, can provide an advantage as compared to classical approaches. Finally, we provide a robust, universal and well-tested implementation of VQ-DQN as a reproducible testbed for future experiments.

Since proposed in the 70s, the Non-Equilibrium Green Function (NEGF) method has been recognized as a standard approach to quantum transport simulations. Although it achieves superiority in simulation accuracy, the tremendous computational cost makes it unbearable for high-throughput simulation tasks such as sensitivity analysis, inverse design, etc. In this work, we propose AD-NEGF, to our best knowledge the first end-to-end differentiable NEGF model for quantum transport simulations. We implement the entire numerical process in PyTorch, and design customized backward pass with implicit layer techniques, which provides gradient information at an affordable cost while guaranteeing the correctness of the forward simulation. The proposed model is validated with applications in calculating differential physical quantities, empirical parameter fitting, and doping optimization, which demonstrates its capacity to accelerate the material design process by conducting gradient-based parameter optimization.

We investigate time complexities of finite difference methods for solving the high-dimensional linear heat equation, the high-dimensional linear hyperbolic equation and the multiscale hyperbolic heat system with quantum algorithms (hence referred to as the "quantum difference methods"). Our detailed analyses show that for the heat and linear hyperbolic equations the quantum difference methods provide exponential speedup over the classical difference method with respect to the spatial dimension. For the multiscale problem, the time complexity of both the classical treatment and quantum treatment for the explicit scheme scales as $O(1/\varepsilon)$, where $\varepsilon$ is the scaling parameter, while the scaling for the Asymptotic-Preserving (AP) schemes does not depend on $\varepsilon$. This indicates that it is still of great importance to develop AP schemes for multiscale problems in quantum computing.

In this paper we introduce classically time-controlled quantum automata or CTQA, which is a reasonable modification of Moore-Crutchfield quantum finite automata that uses time-dependent evolution and a "scheduler" defining how long each Hamiltonian will run. Surprisingly enough, time-dependent evolution provides a significant change in the computational power of quantum automata with respect to a discrete quantum model. Indeed, we show that if a scheduler is not computationally restricted, then a CTQA can decide the Halting problem. In order to unearth the computational capabilities of CTQAs we study the case of a computationally restricted scheduler. In particular we showed that depending on the type of restriction imposed on the scheduler, a CTQA can (i) recognize non-regular languages with cut-point, even in the presence of Karp-Lipton advice, and (ii) recognize non-regular promise languages with bounded-error. Furthermore, we study the cutpoint-union of cutpoint languages by introducing a new model of Moore-Crutchfield quantum finite automata with a rotating tape head. CTQA presents itself as a new model of computation that provides a different approach to a formal study of "classical control, quantum data" schemes in quantum computing.

The aim of this research is a practical method to draw cable plans of complex machines. Such plans consist of electronic components and cables connecting specific ports of the components. Since the machines are configured for each client individually, cable plans need to be drawn automatically. The drawings must be well readable so that technicians can use them to debug the machines. In order to model plug sockets, we introduce port groups; within a group, ports can change their position (which we use to improve the aesthetics of the layout), but together the ports of a group must form a contiguous block. We approach the problem of drawing such cable plans by extending the well-known Sugiyama framework such that it incorporates ports and port groups. Since the framework assumes directed graphs, we propose several ways to orient the edges of the given undirected graph. We compare these methods experimentally, both on real-world data and synthetic data that carefully simulates real-world data. We measure the aesthetics of the resulting drawings by counting bends and crossings. Using these metrics, we experimentally compare our approach to Kieler [JVLC 2014], a library for drawing graphs in the presence of port constraints. Our method produced 10--30 % fewer crossings, while it performed equally well or slightly worse than Kieler with respect to the number of bends and the time used to compute a drawing.

In order to overcome the expressive limitations of graph neural networks (GNNs), we propose the first method that exploits vector flows over graphs to develop globally consistent directional and asymmetric aggregation functions. We show that our directional graph networks (DGNs) generalize convolutional neural networks (CNNs) when applied on a grid. Whereas recent theoretical works focus on understanding local neighbourhoods, local structures and local isomorphism with no global information flow, our novel theoretical framework allows directional convolutional kernels in any graph. First, by defining a vector field in the graph, we develop a method of applying directional derivatives and smoothing by projecting node-specific messages into the field. Then we propose the use of the Laplacian eigenvectors as such vector field, and we show that the method generalizes CNNs on an n-dimensional grid, and is provably more discriminative than standard GNNs regarding the Weisfeiler-Lehman 1-WL test. Finally, we bring the power of CNN data augmentation to graphs by providing a means of doing reflection, rotation and distortion on the underlying directional field. We evaluate our method on different standard benchmarks and see a relative error reduction of 8\% on the CIFAR10 graph dataset and 11% to 32% on the molecular ZINC dataset. An important outcome of this work is that it enables to translate any physical or biological problems with intrinsic directional axes into a graph network formalism with an embedded directional field.

Interpretation of Deep Neural Networks (DNNs) training as an optimal control problem with nonlinear dynamical systems has received considerable attention recently, yet the algorithmic development remains relatively limited. In this work, we make an attempt along this line by reformulating the training procedure from the trajectory optimization perspective. We first show that most widely-used algorithms for training DNNs can be linked to the Differential Dynamic Programming (DDP), a celebrated second-order trajectory optimization algorithm rooted in the Approximate Dynamic Programming. In this vein, we propose a new variant of DDP that can accept batch optimization for training feedforward networks, while integrating naturally with the recent progress in curvature approximation. The resulting algorithm features layer-wise feedback policies which improve convergence rate and reduce sensitivity to hyper-parameter over existing methods. We show that the algorithm is competitive against state-ofthe-art first and second order methods. Our work opens up new avenues for principled algorithmic design built upon the optimal control theory.

Quantum hardware and quantum-inspired algorithms are becoming increasingly popular for combinatorial optimization. However, these algorithms may require careful hyperparameter tuning for each problem instance. We use a reinforcement learning agent in conjunction with a quantum-inspired algorithm to solve the Ising energy minimization problem, which is equivalent to the Maximum Cut problem. The agent controls the algorithm by tuning one of its parameters with the goal of improving recently seen solutions. We propose a new Rescaled Ranked Reward (R3) method that enables stable single-player version of self-play training that helps the agent to escape local optima. The training on any problem instance can be accelerated by applying transfer learning from an agent trained on randomly generated problems. Our approach allows sampling high-quality solutions to the Ising problem with high probability and outperforms both baseline heuristics and a black-box hyperparameter optimization approach.

Quantum machine learning is expected to be one of the first potential general-purpose applications of near-term quantum devices. A major recent breakthrough in classical machine learning is the notion of generative adversarial training, where the gradients of a discriminator model are used to train a separate generative model. In this work and a companion paper, we extend adversarial training to the quantum domain and show how to construct generative adversarial networks using quantum circuits. Furthermore, we also show how to compute gradients -- a key element in generative adversarial network training -- using another quantum circuit. We give an example of a simple practical circuit ansatz to parametrize quantum machine learning models and perform a simple numerical experiment to demonstrate that quantum generative adversarial networks can be trained successfully.