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。

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.

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.

基于原子量表的材料建模在新材料的发展及其特性的理解中起着重要作用。粒子模拟的准确性由原子间电位确定，该电位允许计算原子系统的势能作为原子坐标和潜在的其他特性的函数。基于原理的临界电位可以达到任意水平的准确性，但是它们的合理性受其高计算成本的限制。机器学习（ML）最近已成为一种有效的方法，可以通过用经过电子结构数据培训的高效替代物代替昂贵的模型来抵消Ab始于原子电位的高计算成本。在当前大量方法中，符号回归（SR）正在成为一种强大的“白盒”方法，以发现原子质潜力的功能形式。这项贡献讨论了符号回归在材料科学（MS）中的作用，并对当前的方法论挑战和最新结果提供了全面的概述。提出了一种基于遗传编程的方法来建模原子能（由原子位置和相关势能的快照组成），并在从头算电子结构数据上进行了经验验证。

粗粒（CG）分子模拟已成为研究全原子模拟无法访问的时间和长度尺度上分子过程的标准工具。参数化CG力场以匹配全原子模拟，主要依赖于力匹配或相对熵最小化，这些熵最小化分别需要来自具有全原子或CG分辨率的昂贵模拟中的许多样本。在这里，我们提出了流量匹配，这是一种针对CG力场的新训练方法，它通过利用正常流量（一种生成的深度学习方法）来结合两种方法的优势。流量匹配首先训练标准化流程以表示CG概率密度，这等同于最小化相对熵而无需迭代CG模拟。随后，该流量根据学习分布生成样品和力，以通过力匹配来训练所需的CG能量模型。即使不需要全部原子模拟的力，流程匹配就数据效率的数量级优于经典力匹配，并产生CG模型，可以捕获小蛋白质的折叠和展开过渡。

可以使用X射线自由电子激光器的强脉冲和短脉冲直接通过单次相干衍射成像直接观察到自由飞行中孤立的纳米样品的结构和动力学。广角散射图像甚至编码样品的三维形态信息，但是该信息的检索仍然是一个挑战。到目前为止，只有通过与高度约束模型拟合，需要对单镜头实现有效的三维形态重建，这需要有关可能的几何形状的先验知识。在这里，我们提出了一种更通用的成像方法。依赖于允许凸多面体描述的任何样品形态的模型，我们从单个银纳米颗粒中重建广角衍射模式。除了具有高对称性的已知结构动机外，我们还检索了以前无法访问的不完美形状和聚集物。我们的结果为单个纳米颗粒的真实3D结构确定以及最终的超快纳米级动力学的3D电影开辟了新的途径。

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。

三体系系统和逆平面潜力都对重整化群体限制循环的研究具有特殊意义。在这项工作中，我们追求探索性方法，并解决两体相互作用导致在低能量下三体系统中限制周期的问题，而不会对散射长度施加任何限制。为此，我们训练变形AutoEncoders的增强集合，不仅提供了严重的维度减少，而且还允许产生进一步的合成电位，这是一个重要的先决条件，以便有效地搜索低维潜在空间中的极限循环。我们通过将精英遗传算法应用于综合电位群体来实现，这最大限度地减少了特殊定义的极限循环损失。由此产生的最合适的人表明，逆平面电位是唯一的二体电位，最小化这一限制周期损失独立于高锰。

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.

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.

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.

在2015年和2019年之间，地平线的成员2020年资助的创新培训网络名为“Amva4newphysics”，研究了高能量物理问题的先进多变量分析方法和统计学习工具的定制和应用，并开发了完全新的。其中许多方法已成功地用于提高Cern大型Hadron撞机的地图集和CMS实验所执行的数据分析的敏感性;其他几个人，仍然在测试阶段，承诺进一步提高基本物理参数测量的精确度以及新现象的搜索范围。在本文中，在研究和开发的那些中，最相关的新工具以及对其性能的评估。

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.

背景信息：快速非LTE合成的计算成本是限制2D和3D反转码的开发的挑战之一。它还使得对在铬圈和过渡区域中形成的线的观察的解释是缓慢和计算昂贵的过程，这限制了在相当小的视野上的物理性质的推断。通过出发系数访问从LTE制度的快速计算偏差的方式可能在很大程度上减轻了这个问题。目的：我们建议建立并培训图形网络，该图网络快速预测原子级群体而不解决非LTE问题。方法：我们找到了图形网络的最佳架构，用于预测来自模型气氛的物理条件的原子水平的偏离系数。具有具有潜在模型气氛的代表性样本的合适数据集用于培训。使用现有的非LTE合成代码计算了该数据集。结果：图形网络已集成到现有的\ Caii案例中的现有合成和反演代码中。我们在计算速度上展示了数量级增益的顺序。我们分析了图形网络的泛化能力，并证明它为看不见的模型产生了良好的预测偏离系数。我们在\ Hazel \中实现此方法，并显示与使用标准非LTE反转代码获得的那些相比如何与之比较。我们的近似方法开辟了在大视野中从铬圈提取物理信息的可能性，随着时间的演变。这使我们能够了解更好的太阳区域，其中大的空间和时间尺度至关重要。

计算光学成像（COI）系统利用其设置中的光学编码元素（CE）在单个或多个快照中编码高维场景，并使用计算算法对其进行解码。 COI系统的性能很大程度上取决于其主要组件的设计：CE模式和用于执行给定任务的计算方法。常规方法依赖于随机模式或分析设计来设置CE的分布。但是，深神经网络（DNNS）的可用数据和算法功能已在CE数据驱动的设计中开辟了新的地平线，该设计共同考虑了光学编码器和计算解码器。具体而言，通过通过完全可区分的图像形成模型对COI测量进行建模，该模型考虑了基于物理的光及其与CES的相互作用，可以在端到端优化定义CE和计算解码器的参数和计算解码器（e2e）方式。此外，通过在同一框架中仅优化CE，可以从纯光学器件中执行推理任务。这项工作调查了CE数据驱动设计的最新进展，并提供了有关如何参数化不同光学元素以将其包括在E2E框架中的指南。由于E2E框架可以通过更改损耗功能和DNN来处理不同的推理应用程序，因此我们提出低级任务，例如光谱成像重建或高级任务，例如使用基于任务的光学光学体系结构来增强隐私的姿势估计，以维护姿势估算。最后，我们说明了使用全镜DNN以光速执行的分类和3D对象识别应用程序。

分子照片开关是光激活药物的基础。关键的照片开关是偶氮苯，它表现出对光线的反式cis异构主义。顺式异构体的热半衰期至关重要，因为它控制着光诱导的生物学效应的持续时间。在这里，我们介绍了一种计算工具，用于预测偶氮苯衍生物的热半衰期。我们的自动化方法使用了经过量子化学数据训练的快速准确的机器学习潜力。在建立在良好的早期证据的基础上，我们认为热异构化是通过Intersystem Crossing介导的旋转来进行的，并将这种机制纳入我们的自动化工作流程。我们使用我们的方法来预测19,000种偶氮苯衍生物的热半衰期。我们探索障碍和吸收波长之间的趋势和权衡，并开源我们的数据和软件以加速光精神病学研究。

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。

神经网络和量子蒙特卡罗方法的组合作为前进的高精度电子结构计算的道路出现。以前的建议具有组合具有反对称层的增强的神经网络层，以满足电子波技的反对称要求。但是，迄今为止，如果可以代表物理兴趣的反对称功能，则不清楚尚不清楚，并且难以测量反对称层的富有效果。这项工作通过将明确的防视通用神经网络层作为诊断工具引入明确的防视通用神经网络层来解决这个问题。我们首先介绍一种通用的反对二手（GA）层，我们用于更换称为FEMINET的高精度ANSATZ的整个防反对二层层。我们证明所得到的FERMINET-GA架构可以有效地产生小型系统的确切地位能量。然后，我们考虑一种分解的反对称（FA）层，其通过替换具有反对称神经网络的产品的决定因素的产品更易于推广FERMINET。有趣的是，由此产生的FERMINET-FA架构并不优于FERMINET。这表明抗体产品的总和是Ferminet架构的关键限制方面。为了进一步探索这一点，我们研究了称为全决定性模式的FERMINET的微小修改，其用单一组合的决定蛋白取代了决定因素的每个产物。完整的单决定性Ferminet封闭标准单决定性Ferminet和Ferminet-Ga之间的大部分间隙。令人惊讶的是，在4.0 BoHR的解离键长度的氮素分子上，全单决定性Ferminet可以显着优于标准的64个决定性Ferminet，从而在0.4千卡/摩尔中获得最佳可用计算基准的能量。

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.

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。