Graphene quantum dots provide a platform for manipulating electron behaviors in two-dimensional (2D) Dirac materials. Most previous works were of the "forward" type in that the objective was to solve various confinement, transport and scattering problems with given structures that can be generated by, e.g., applying an external electrical field. There are applications such as cloaking or superscattering where the challenging problem of inverse design needs to be solved: finding a quantum-dot structure according to certain desired functional characteristics. A brute-force search of the system configuration based directly on the solutions of the Dirac equation is computational infeasible. We articulate a machine-learning approach to addressing the inverse-design problem where artificial neural networks subject to physical constraints are exploited to replace the rigorous Dirac equation solver. In particular, we focus on the problem of designing a quantum dot structure to generate both cloaking and superscattering in terms of the scattering efficiency as a function of the energy. We construct a physical loss function that enables accurate prediction of the scattering characteristics. We demonstrate that, in the regime of Klein tunneling, the scattering efficiency can be designed to vary over two orders of magnitudes, allowing any scattering curve to be generated from a proper combination of the gate potentials. Our physics-based machine-learning approach can be a powerful design tool for 2D Dirac material-based electronics.

FIG. 1. Schematic diagram of a Variational Quantum Algorithm (VQA). The inputs to a VQA are: a cost function C(θ), with θ a set of parameters that encodes the solution to the problem, an ansatz whose parameters are trained to minimize the cost, and (possibly) a set of training data {ρ k } used during the optimization. Here, the cost can often be expressed in the form in Eq. ( 3), for some set of functions {f k }. Also, the ansatz is shown as a parameterized quantum circuit (on the left), which is analogous to a neural network (also shown schematically on the right). At each iteration of the loop one uses a quantum computer to efficiently estimate the cost (or its gradients). This information is fed into a classical computer that leverages the power of optimizers to navigate the cost landscape C(θ) and solve the optimization problem in Eq. ( 1). Once a termination condition is met, the VQA outputs an estimate of the solution to the problem. The form of the output depends on the precise task at hand. The red box indicates some of the most common types of outputs.

物理信息的神经网络（PINN）是神经网络（NNS），它们作为神经网络本身的组成部分编码模型方程，例如部分微分方程（PDE）。如今，PINN是用于求解PDE，分数方程，积分分化方程和随机PDE的。这种新颖的方法已成为一个多任务学习框架，在该框架中，NN必须在减少PDE残差的同时拟合观察到的数据。本文对PINNS的文献进行了全面的综述：虽然该研究的主要目标是表征这些网络及其相关的优势和缺点。该综述还试图将出版物纳入更广泛的基于搭配的物理知识的神经网络，这些神经网络构成了香草·皮恩（Vanilla Pinn）以及许多其他变体，例如物理受限的神经网络（PCNN），各种HP-VPINN，变量HP-VPINN，VPINN，VPINN，变体。和保守的Pinn（CPINN）。该研究表明，大多数研究都集中在通过不同的激活功能，梯度优化技术，神经网络结构和损耗功能结构来定制PINN。尽管使用PINN的应用范围广泛，但通过证明其在某些情况下比有限元方法（FEM）等经典数值技术更可行的能力，但仍有可能的进步，最著名的是尚未解决的理论问题。

In this thesis, we consider two simple but typical control problems and apply deep reinforcement learning to them, i.e., to cool and control a particle which is subject to continuous position measurement in a one-dimensional quadratic potential or in a quartic potential. We compare the performance of reinforcement learning control and conventional control strategies on the two problems, and show that the reinforcement learning achieves a performance comparable to the optimal control for the quadratic case, and outperforms conventional control strategies for the quartic case for which the optimal control strategy is unknown. To our knowledge, this is the first time deep reinforcement learning is applied to quantum control problems in continuous real space. Our research demonstrates that deep reinforcement learning can be used to control a stochastic quantum system in real space effectively as a measurement-feedback closed-loop controller, and our research also shows the ability of AI to discover new control strategies and properties of the quantum systems that are not well understood, and we can gain insights into these problems by learning from the AI, which opens up a new regime for scientific research.

With the development of experimental quantum technology, quantum control has attracted increasing attention due to the realization of controllable artificial quantum systems. However, because quantum-mechanical systems are often too difficult to analytically deal with, heuristic strategies and numerical algorithms which search for proper control protocols are adopted, and, deep learning, especially deep reinforcement learning (RL), is a promising generic candidate solution for the control problems. Although there have been a few successful applications of deep RL to quantum control problems, most of the existing RL algorithms suffer from instabilities and unsatisfactory reproducibility, and require a large amount of fine-tuning and a large computational budget, both of which limit their applicability. To resolve the issue of instabilities, in this dissertation, we investigate the non-convergence issue of Q-learning. Then, we investigate the weakness of existing convergent approaches that have been proposed, and we develop a new convergent Q-learning algorithm, which we call the convergent deep Q network (C-DQN) algorithm, as an alternative to the conventional deep Q network (DQN) algorithm. We prove the convergence of C-DQN and apply it to the Atari 2600 benchmark. We show that when DQN fail, C-DQN still learns successfully. Then, we apply the algorithm to the measurement-feedback cooling problems of a quantum quartic oscillator and a trapped quantum rigid body. We establish the physical models and analyse their properties, and we show that although both C-DQN and DQN can learn to cool the systems, C-DQN tends to behave more stably, and when DQN suffers from instabilities, C-DQN can achieve a better performance. As the performance of DQN can have a large variance and lack consistency, C-DQN can be a better choice for researches on complicated control problems.

量子点（QDS）阵列是一个有前途的候选系统，实现可扩展的耦合码头系统，并用作量子计算机的基本构建块。在这种半导体量子系统中，设备现在具有数十个，必须仔细地将系统仔细设置为单电子制度并实现良好的Qubit操作性能。必要点位置的映射和栅极电压的电荷提出了一个具有挑战性的经典控制问题。随着QD Qubits越来越多的QD Qubits，相关参数空间的增加充分以使启发式控制不可行。近年来，有一个相当大的努力自动化与机器学习（ML）技术相结合的基于脚本的算法。在这一讨论中，我们概述了QD器件控制自动化进展的全面概述，特别强调了在二维电子气体中形成的基于硅和GaAs的QD。将基于物理的型号与现代数值优化和ML相结合，证明在屈服高效，可扩展的控制方面已经证明非常有效。通过计算机科学和ML的理论，计算和实验努力的进一步整合，在推进半导体和量子计算平台方面具有巨大的潜力。

In my previous article I mentioned for the first time that a classical neural network may have quantum properties as its own structure may be entangled. The question one may ask now is whether such a quantum property can be used to entangle other systems? The answer should be yes, as shown in what follows.

我们训练神经形态硬件芯片以通过变分能最小化近似Quantum旋转模型的地面状态。与使用马尔可夫链蒙特卡罗进行样品生成的变分人工神经网络相比，这种方法具有优点：神经形态器件以快速和固有的并行方式产生样品。我们开发培训算法，并将其应用于横向场介绍模型，在中等系统尺寸下显示出良好的性能（$ n \ LEQ 10 $）。系统的普遍开心研究表明，较大系统尺寸的可扩展性主要取决于样品质量，该样品质量受到模拟神经芯片上的参数漂移的限制。学习性能显示阈值行为作为ansatz的变分参数的数量的函数，大约为50美元的隐藏神经元，足以表示关键地位，最高$ n = 10 $。网络参数的6 + 1位分辨率不会限制当前设置中的可达近似质量。我们的工作为利用神经形态硬件的能力提供了一种重要的一步，以解决量子数量问题中的维数诅咒。

近年来，机器学习的巨大进步已经开始对许多科学和技术的许多领域产生重大影响。在本文的文章中，我们探讨了量子技术如何从这项革命中受益。我们在说明性示例中展示了过去几年的科学家如何开始使用机器学习和更广泛的人工智能方法来分析量子测量，估计量子设备的参数，发现新的量子实验设置，协议和反馈策略，以及反馈策略，以及通常改善量子计算，量子通信和量子模拟的各个方面。我们重点介绍了公开挑战和未来的可能性，并在未来十年的一些投机愿景下得出结论。

These notes were compiled as lecture notes for a course developed and taught at the University of the Southern California. They should be accessible to a typical engineering graduate student with a strong background in Applied Mathematics. The main objective of these notes is to introduce a student who is familiar with concepts in linear algebra and partial differential equations to select topics in deep learning. These lecture notes exploit the strong connections between deep learning algorithms and the more conventional techniques of computational physics to achieve two goals. First, they use concepts from computational physics to develop an understanding of deep learning algorithms. Not surprisingly, many concepts in deep learning can be connected to similar concepts in computational physics, and one can utilize this connection to better understand these algorithms. Second, several novel deep learning algorithms can be used to solve challenging problems in computational physics. Thus, they offer someone who is interested in modeling a physical phenomena with a complementary set of tools.

量子信息技术的快速发展显示了在近期量子设备中模拟量子场理论的有希望的机会。在这项工作中，我们制定了1+1尺寸$ \ lambda \ phi \ phi^4 $量子场理论的（时间依赖性）变异量子模拟理论，包括编码，状态准备和时间演化，并具有多个数值模拟结果。这些算法可以理解为Jordan-Lee-Preskill算法的近期变异类似物，这是使用通用量子设备模拟量子场理论的基本算法。此外，我们强调了基于LSZ降低公式和几种计算效率的谐波振荡器基础编码的优势，例如在实施单一耦合群集ANSATZ的肺泡版本时，以准备初始状态。我们还讨论了如何在量子场理论仿真中规避“光谱拥挤”问题，并根据州和子空间保真度评估我们的算法。

快速生产具有纳米分辨率的大面积模式对于已建立的半导体行业和实现下一代量子设备的工业规模生产至关重要。具有二进制全息掩模的亚稳定原子光刻被认为是当前最新水平的较高分辨率/低成本替代方法：极端紫外线（EUV）光刻。然而，最近表明，亚稳定原子与掩模材料（SIN）的相互作用导致波前的强烈扰动，而不是基于经典标量波。这意味着即使在1D中也无法在分析上解决逆问题（基于所需模式创建掩码）。在这里，我们提出了一种机器学习方法，以掩盖产生的目标是亚稳定性原子。我们的算法结合了遗传优化和深度学习来获得面具。一种新型的深神经结构经过训练，可以产生面膜的初始近似。然后，该近似值用于生成可以收敛到任意精度的遗传优化算法的初始种群。我们证明了Fraunhofer近似极限内系统维度的任意1D模式的产生。

对应用机器学习来研究动态系统有一波兴趣。特别地，已经应用神经网络来解决运动方程，因此追踪系统的演变。与神经网络和机器学习的其他应用相反，动态系统 - 根据其潜在的对称 - 具有诸如能量，动量和角动量的不变性。传统的数值迭代方法通常违反这些保护法，在时间上传播误差，并降低方法的可预测性。我们介绍了一个汉密尔顿神经网络，用于解决控制动态系统的微分方程。这种无监督的模型是学习解决方案，可以相同地满足哈密尔顿方程，因此哈密尔顿方程式满足。一旦优化了，所提出的架构被认为是一种杂项单元，因为引入了高效的参数的解决方案。另外，通过共享网络参数并选择适当的激活函数的选择大大提高了网络的可预测性。派生错误分析，并指出数值误差取决于整体网络性能。然后采用辛结构来解决非线性振荡器的方程和混沌HENON-HENEL动态系统。在两个系统中，杂项欧拉集成商需要两个订单比HAMILTONIAN网络更多的评估点，以便在预测的相空间轨迹中获得相同的数值误差顺序。

动态系统参见在物理，生物学，化学等自然科学中广泛使用，以及电路分析，计算流体动力学和控制等工程学科。对于简单的系统，可以通过应用基本物理法来导出管理动态的微分方程。然而，对于更复杂的系统，这种方法变得非常困难。数据驱动建模是一种替代范式，可以使用真实系统的观察来了解系统的动态的近似值。近年来，对数据驱动的建模技术的兴趣增加，特别是神经网络已被证明提供了解决广泛任务的有效框架。本文提供了使用神经网络构建动态系统模型的不同方式的调查。除了基础概述外，我们还审查了相关的文献，概述了这些建模范式必须克服的数值模拟中最重要的挑战。根据审查的文献和确定的挑战，我们提供了关于有前途的研究领域的讨论。

机器学习，特别是深度学习方法在许多模式识别和数据处理问题，游戏玩法中都优于人类的能力，现在在科学发现中也起着越来越重要的作用。机器学习在分子科学中的关键应用是通过使用密度函数理论，耦合群或其他量子化学方法获得的电子schr \“ odinger方程的Ab-Initio溶液中的势能表面或力场。我们回顾了一种最新和互补的方法：使用机器学习来辅助从第一原理中直接解决量子化学问题。具体来说，我们专注于使用神经网络ANSATZ功能的量子蒙特卡洛（QMC）方法，以解决电子SCHR \ “ Odinger方程在第一和第二量化中，计算场和激发态，并概括多个核构型。与现有的量子化学方法相比，这些新的深QMC方法具有以相对适度的计算成本生成高度准确的Schr \“ Odinger方程的溶液。

讨论了与科学，工程，建筑和人为因素相关的月球表面上的运输设施问题。未来十年制造的后勤决策可能对财务成功至关重要。除了概述一些问题及其与数学和计算的关系外，本文还为决策者，科学家和工程师提供了有用的资源。

Recent years have witnessed a growth in mathematics for deep learning--which seeks a deeper understanding of the concepts of deep learning with mathematics, and explores how to make it more robust--and deep learning for mathematics, where deep learning algorithms are used to solve problems in mathematics. The latter has popularised the field of scientific machine learning where deep learning is applied to problems in scientific computing. Specifically, more and more neural network architectures have been developed to solve specific classes of partial differential equations (PDEs). Such methods exploit properties that are inherent to PDEs and thus solve the PDEs better than classical feed-forward neural networks, recurrent neural networks, and convolutional neural networks. This has had a great impact in the area of mathematical modeling where parametric PDEs are widely used to model most natural and physical processes arising in science and engineering, In this work, we review such methods and extend them for parametric studies as well as for solving the related inverse problems. We equally proceed to show their relevance in some industrial applications.

Machine learning methods have revolutionized the discovery process of new molecules and materials. However, the intensive training process of neural networks for molecules with ever-increasing complexity has resulted in exponential growth in computation cost, leading to long simulation time and high energy consumption. Photonic chip technology offers an alternative platform for implementing neural networks with faster data processing and lower energy usage compared to digital computers. Photonics technology is naturally capable of implementing complex-valued neural networks at no additional hardware cost. Here, we demonstrate the capability of photonic neural networks for predicting the quantum mechanical properties of molecules. To the best of our knowledge, this work is the first to harness photonic technology for machine learning applications in computational chemistry and molecular sciences, such as drug discovery and materials design. We further show that multiple properties can be learned simultaneously in a photonic chip via a multi-task regression learning algorithm, which is also the first of its kind as well, as most previous works focus on implementing a network in the classification task.

这本数字本书包含在物理模拟的背景下与深度学习相关的一切实际和全面的一切。尽可能多，所有主题都带有Jupyter笔记本的形式的动手代码示例，以便快速入门。除了标准的受监督学习的数据中，我们将看看物理丢失约束，更紧密耦合的学习算法，具有可微分的模拟，以及加强学习和不确定性建模。我们生活在令人兴奋的时期：这些方法具有从根本上改变计算机模拟可以实现的巨大潜力。

最佳控制问题自然出现在许多科学应用中，希望将动态系统从某个初始状态引导动态系统$ \ mathbf {x} _0 $到所需的目标状态$ \ mathbf {x}^*$有限时间$ t $ t $ 。深度学习和基于神经网络的优化的最新进展有助于开发可以帮助解决涉及高维动力系统的控制问题的方法。特别是，神经普通微分方程（神经ODE）的框架为迭代近似于与分析性棘手和计算要求的控制任务相关的连续时间控制功能提供了有效的手段。尽管神经ODE控制器在解决复杂的控制问题方面表现出了巨大的潜力，但对网络结构和优化器等超参数的影响的理解仍然非常有限。我们的工作旨在解决其中一些知识差距，以进行有效的超参数优化。为此，我们首先分析了如何通过时间进行截断和未截断的反向传播影响运行时性能以及神经网络学习最佳控制功能的能力。然后，我们使用分析和数值方法，然后研究参数初始化，优化器和神经网络体系结构的作用。最后，我们将结果与神经控制器隐式正规化控制能量的能力联系起来。