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Direct visualization of local magnetic domain dynamics in a 2D Van der Walls material/ferromagnet interface 二维范德华材料/铁磁体界面局部磁域动力学的直接可视化
IF 5.4 1区 物理与天体物理 Q1 PHYSICS, MULTIDISCIPLINARY Pub Date : 2024-12-19 DOI: 10.1038/s42005-024-01861-w
Joseph Vimal Vas, Rohit Medwal, Sourabh Manna, Mayank Mishra, Aaron Muller, John Rex Mohan, Yasuhiro Fukuma, Martial Duchamp, Rajdeep Singh Rawat
Controlling the magnetic domain propagation is the key to realize ultrafast, high-density domain wall-based memory and logic devices for next generation computing. Two-Dimensional (2D) Van der Waals materials introduce localized modifications to the interfacial magnetic order, which could enable efficient control over the propagation of magnetic domains. However, there is limited direct experimental evidence and understanding of the underlying mechanism, for 2D material mediated control of domain wall propagation. Here, using Lorentz-Transmission Electron Microscopy (L-TEM) along with the Modified Transport of Intensity equations (MTIE), we demonstrate controlled domain expansion with in-situ magnetic field in a ferromagnet (Permalloy, NiFe) interfacing with a 2D VdW material Graphene (Gr). The Gr/NiFe interface exhibits distinctive domain expansion rate with magnetic field selectively near the interface which is further analysed using micromagnetic simulations. Our findings are crucial for comprehending direct visualization of interface controlled magnetic domain expansion, offering insights for developing future domain wall-based technology. This study explores how the interface between Permalloy and graphene affects the propagation of magnetic domains. Using advanced transmission electron microscopy and simulations, the research reveals key insights that could advance future memory and logic technologies.
控制磁畴传播是实现下一代计算用超快、高密度畴壁存储器和逻辑器件的关键。二维(2D)范德华材料引入了对界面磁序的局部修改,这可以有效地控制磁畴的传播。然而,对于二维材料介导的畴壁传播控制的直接实验证据和潜在机制的理解有限。在这里,利用洛伦兹透射电子显微镜(L-TEM)和修正的强度输运方程(MTIE),我们证明了在铁磁体(Permalloy, NiFe)与二维VdW材料石墨烯(Gr)界面的原位磁场中控制域扩展。Gr/NiFe界面在磁场选择性作用下表现出明显的畴扩展速率,并利用微磁模拟进一步分析了这一现象。我们的发现对于理解界面控制磁畴扩展的直接可视化至关重要,为未来基于磁畴壁的技术的发展提供了见解。本研究探讨了坡莫合金和石墨烯之间的界面如何影响磁畴的传播。利用先进的透射电子显微镜和模拟,该研究揭示了可以推进未来存储和逻辑技术的关键见解。
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引用次数: 0
Reconstructing real-space geometries of polyatomic molecules undergoing strong field laser-induced Coulomb explosion 强场激光诱导库仑爆炸后多原子分子实空间几何形状的重建
IF 5.4 1区 物理与天体物理 Q1 PHYSICS, MULTIDISCIPLINARY Pub Date : 2024-12-19 DOI: 10.1038/s42005-024-01863-8
Aydin Ashrafi-Belgabad, Reza Karimi, Mohammad Monfared, Kaili Tian, Parviz Parvin, Benji Wales, Éric Bisson, Samuel Beaulieu, Mathieu Giguère, Jean-Claude Kieffer, Philippe Lassonde, François Légaré, Heide Ibrahim, Joseph H. Sanderson
Coulomb explosion is an established momentum imaging technique, where the molecules are ionized multiple times on a femtosecond time scale before breaking up into ionized fragments. By measuring the momentum of all the ions, information about the initial molecular structure is theoretically available. However, significant geometric changes due to multiple ionizations occur before the explosion, posing a challenge in retrieving the ground-state structure of molecules from the measured momentum values of the fragments. In this work, we investigate theoretically and experimentally such a connection between the ground-state geometry of a polyatomic molecule (OCS) and the detected momenta of ionic fragments from the Coulomb explosion. By relying on time-dependent density functional theory (TDDFT), we can rigorously model the ionization dynamics of the molecule in the tunneling regime. We reproduce the energy release and the Newton plot momentum patterns of an experiment in which OCS is ionized to the 6+ charge state. Our results provide insight into the behavior of molecules during strong field multiple ionization, opening a way toward precision imaging of real-space molecular geometries using tabletop lasers. Understanding molecular structure and dynamics through strong-field laser interactions holds great promise. The authors use quantum calculations to show how bonds and angles evolve in an OCS molecule ionized six times by a 7 fs, 800 nm laser pulse, accurately predicting our experimental results.
库仑爆炸是一种成熟的动量成像技术,其中分子在飞秒时间尺度上被电离多次,然后分解成电离碎片。通过测量所有离子的动量,理论上可以获得关于初始分子结构的信息。然而,由于多重电离在爆炸前发生了显著的几何变化,这给从碎片的测量动量值中检索分子的基态结构带来了挑战。在这项工作中,我们从理论上和实验上研究了多原子分子(OCS)的基态几何形状与库仑爆炸中离子碎片的检测动量之间的联系。通过依赖于时间依赖密度泛函理论(TDDFT),我们可以严格地模拟分子在隧穿状态下的电离动力学。我们重现了OCS电离到6+电荷态的能量释放和牛顿图动量模式。我们的研究结果提供了对强场多重电离过程中分子行为的深入了解,为使用桌面激光器对真实空间分子几何形状进行精确成像开辟了一条道路。通过强场激光相互作用来理解分子结构和动力学具有很大的前景。作者使用量子计算来展示OCS分子在被7fs, 800nm激光脉冲电离六次后的化学键和角度是如何演变的,准确地预测了我们的实验结果。
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引用次数: 0
Development of a Helmholtz free energy equation of state for fluid and solid phases via artificial neural networks 用人工神经网络建立流固两相的亥姆霍兹自由能状态方程
IF 5.4 1区 物理与天体物理 Q1 PHYSICS, MULTIDISCIPLINARY Pub Date : 2024-12-19 DOI: 10.1038/s42005-024-01892-3
Gustavo Chaparro, Erich A. Müller
A longstanding challenge in thermodynamics has been the development of a unified analytical expression for the free energy of matter capable of describing all thermodynamic properties. Although significant strides have been made in modeling fluid phases using continuous equations of state (EoSs), the crystalline state has remained largely unexplored because of its complexity. This work introduces an approach that employs artificial neural networks to construct an EoS directly from comprehensive molecular simulation data. The efficacy of this method is demonstrated through application to the Mie potential, resulting in a thermodynamically consistent model seamlessly bridging fluid and crystalline phases. The proposed EoS accurately predicts metastable regions, enabling a comprehensive characterization of the phase diagram, which includes the critical and triple points. The article presents an equation of state (EoS) for fluid and solid phases using artificial neural networks. This EoS accurately models thermophysical properties and predicts phase transitions, including the critical and triple points. This approach offers a unified way to understand different states of matter.
热力学中一个长期存在的挑战是发展一个能够描述所有热力学性质的物质自由能的统一解析表达式。尽管在使用连续状态方程(EoSs)建模流体相方面取得了重大进展,但由于其复杂性,晶体状态在很大程度上仍未被探索。本文介绍了一种利用人工神经网络直接从全面的分子模拟数据中构建EoS的方法。通过对Mie势的应用,证明了该方法的有效性,从而产生了一个热力学一致的模型,无缝地连接了流体和晶体相。所提出的EoS准确地预测了亚稳区域,从而能够全面表征相图,包括临界点和三相点。本文利用人工神经网络建立了流固两相的状态方程。该EoS准确地模拟了热物理性质,并预测了相变,包括临界点和三相点。这种方法提供了一种统一的方法来理解物质的不同状态。
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引用次数: 0
Temporal-spatial manipulation of bi-focal bi-chromatic fields for terahertz radiations 太赫兹辐射双焦双色场的时空操纵
IF 5.4 1区 物理与天体物理 Q1 PHYSICS, MULTIDISCIPLINARY Pub Date : 2024-12-19 DOI: 10.1038/s42005-024-01893-2
Jingjing Zhao, Yizhu Zhang, Yanjun Gao, Meng Li, Xiaokun Liu, Weimin Liu, Tian-Min Yan, Yuhai Jiang
Mixing the fundamental (ω) and the second harmonic (2ω) waves in the gas phase is a widely employed technique for emitting terahertz (THz) pulses. The THz generation driven by bi-chromatic fields can be described by the photocurrent model, where the THz generation is attributed to free electrons ionized by the ω field, and the 2ω field provides a perturbation to break the symmetry of the asymptotic momentum of free electrons. However, we find that the THz radiation is amplified by one order of magnitude when driven by bi-focal bi-chromatic fields, which cannot be explained only using the photocurrent model. Meanwhile, present measurements demonstrate that the THz radiation mainly originates from the plasma created by the 2ω pulses instead of the ω pulses. Energy transfer from the 2ω beam to the THz beam during the THz generation has been observed, validating the major contribution of the 2ω beam. Furthermore, the THz bandwidth has been observed to extensively exceed the bandwidth of the pump pulse, not be explained by the photocurrent model as well. These counterintuitive results present a significant challenge for understanding strong-field nonlinear optics and simultaneously expanding various applications. Mixing the fundamental (ω) and the second harmonic (2ω) waves in the gas phase is a widely used technique for generating terahertz pulses. The authors experimentally present an enhanced terahertz emission through the temporal-spatial manipulation of bi-focal bi-chromatic fields, and the THz radiation mainly originates from the plasma created by the 2ω pulses instead of the ω pulses, which cannot be explained only using photocurrent model.
混合基波(ω)和次谐波(2ω)的气相波是一种广泛应用的技术,用于发射太赫兹(THz)脉冲。双色场驱动的太赫兹产生可以用光电流模型来描述,其中太赫兹产生归因于ω场电离的自由电子,而2ω场提供了扰动以打破自由电子渐近动量的对称性。然而,我们发现在双焦双色场驱动下,太赫兹辐射被放大了一个数量级,这不能仅仅用光电流模型来解释。同时,目前的测量表明,太赫兹辐射主要来自2ω脉冲产生的等离子体,而不是ω脉冲。在太赫兹产生过程中,从2ω波束到太赫兹波束的能量转移已经被观察到,验证了2ω波束的主要贡献。此外,已观察到太赫兹带宽广泛超过泵浦脉冲的带宽,这也不能用光电流模型来解释。这些反直觉的结果对理解强场非线性光学并同时扩展各种应用提出了重大挑战。在气相中混合基频(ω)和次谐波(2ω)波是一种广泛用于产生太赫兹脉冲的技术。实验结果表明,通过双焦双色场的时空操纵可以增强太赫兹辐射,并且太赫兹辐射主要来源于2ω脉冲产生的等离子体,而不是ω脉冲,这不能仅仅用光电流模型来解释。
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引用次数: 0
Liquid-liquid phase separation driven by charge heterogeneity 电荷非均质性驱动的液液相分离
IF 5.4 1区 物理与天体物理 Q1 PHYSICS, MULTIDISCIPLINARY Pub Date : 2024-12-19 DOI: 10.1038/s42005-024-01875-4
Daniele Notarmuzi, Emanuela Bianchi
Despite the intrinsic charge heterogeneity of proteins plays a crucial role in the liquid-liquid phase separation (LLPS) of a broad variety of protein systems, our understanding of the effects of their electrostatic anisotropy is still in its early stages. We approach this issue by means of a coarse-grained model based on a robust mean-field description that extends the DLVO theory to non-uniformly charged particles. We numerically investigate the effect of surface charge patchiness and net particle charge on varying these features independently and with the use of a few parameters only. The effect of charge anisotropy on the LLPS critical point is rationalized via a thermodynamic-independent parameter based on orientationally averaged pair properties, that estimates the particle connectivity and controls the propensity of the liquid phase to condensate. We show that, even though directional attraction alone is able to lower the particle bonding valence—thus shifting the critical point towards lower temperatures and densities—directional repulsion significantly and systematically diminishes the particle functionality, thus further reducing the critical parameters. This electrostatically-driven shift can be understood in terms of the additional morphological constraints introduced by the directional repulsion, that hinder the condensation of dense aggregates. Experiments show that charge heterogeneity in proteins affects their liquid-liquid phase separation (LLPS). Using a theoretically grounded and numerically efficient coarse-grained model, the authors study how the amount of charge and its surface distribution affects the LLPS. They find that electrostatics controls the connectivity of particles thus impacting the emergence of the LLPS.
尽管蛋白质的内在电荷异质性在多种蛋白质系统的液-液相分离(LLPS)中起着至关重要的作用,但我们对其静电各向异性影响的理解仍处于早期阶段。我们通过基于鲁棒平均场描述的粗粒度模型来解决这个问题,该模型将DLVO理论扩展到非均匀带电粒子。我们在数值上研究了表面电荷斑块和净粒子电荷对这些特征的独立变化的影响,并且只使用了几个参数。电荷各向异性对LLPS临界点的影响是通过基于取向平均对性质的热力学无关参数来合理化的,该参数估计了粒子的连性并控制了液相的凝析倾向。我们的研究表明,尽管定向引力本身能够降低粒子的成键价,从而将临界点转向更低的温度和密度,但定向斥力显著地、系统地降低了粒子的功能,从而进一步降低了临界参数。这种静电驱动的转变可以理解为定向排斥引入的附加形态约束,这阻碍了密集聚集体的凝聚。实验表明,蛋白质中电荷的不均一性影响其液-液相分离。利用理论基础和数值高效的粗粒度模型,作者研究了电荷量及其表面分布如何影响LLPS。他们发现静电控制着粒子的连通性,从而影响了LLPS的出现。
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引用次数: 0
Multi-field quantum conferencing overcomes the network capacity limit 多场量子会议克服了网络容量的限制
IF 5.4 1区 物理与天体物理 Q1 PHYSICS, MULTIDISCIPLINARY Pub Date : 2024-12-19 DOI: 10.1038/s42005-024-01894-1
Yuan-Mei Xie, Yu-Shuo Lu, Yao Fu, Hua-Lei Yin, Zeng-Bing Chen
Quantum conferencing enables multiple nodes within a quantum network to share a secure conference key for private message broadcasting. The key rate, however, is limited by the repeaterless capacity to distribute multipartite entangled states across the network. Currently, in the finite-size regime, no feasible schemes utilizing existing experimental techniques can overcome the fundamental rate-distance limit of quantum conferencing in quantum networks without repeaters. Here, we propose a practical, multi-field scheme that breaks this limit, involving virtually establishing Greenberger-Horne-Zeilinger states through post-measurement coincidence matching. This proposal features a measurement-device-independent characteristic and can directly scale to support any number of users. Simulations show that the fundamental limitation on the conference key rate can be overcome in a reasonable running time of sending 1014 pulses. We predict that it offers an efficient design for long-distance broadcast communication in future quantum networks. Quantum networks require secure conference keys for users to communicate and decrypt broadcasts. The authors propose a quantum conferencing protocol that overcomes key rate limits in networks without repeaters by using post-measurement coincidence matching, enabling secure, efficient, and flexible communication resistant to detector side channel attacks.
量子会议使量子网络中的多个节点能够共享用于私有消息广播的安全会议密钥。然而,密钥速率受到无中继器在网络中分配多部纠缠态的能力的限制。目前,在有限尺寸条件下,利用现有实验技术,没有可行的方案可以克服无中继器量子网络中量子会议的基本速率-距离限制。在这里,我们提出了一个实用的多场方案,打破了这一限制,涉及通过测量后的巧合匹配虚拟地建立greenberger - horn - zeilinger态。该方案具有与测量设备无关的特点,可以直接扩展以支持任意数量的用户。仿真结果表明,在发送1014个脉冲的合理运行时间内,可以克服会议密钥速率的基本限制。我们预测它为未来量子网络中的长距离广播通信提供了一种有效的设计。量子网络需要安全的会议密钥,以便用户进行通信和解密广播。作者提出了一种量子会议协议,该协议通过使用测量后的巧合匹配来克服无中继器网络中的关键速率限制,实现安全,高效和灵活的通信,抵抗探测器侧信道攻击。
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引用次数: 0
A topological route to engineering robust and bright supersymmetric laser arrays 设计坚固明亮的超对称激光阵列的拓扑途径
IF 5.4 1区 物理与天体物理 Q1 PHYSICS, MULTIDISCIPLINARY Pub Date : 2024-12-18 DOI: 10.1038/s42005-024-01905-1
Soujanya Datta, Mohammadmahdi Alizadeh, Ramy El-Ganainy, Krishanu Roychowdhury
In recent years, several proposals that leverage principles from condensed matter and high-energy physics for engineering laser arrays have been put forward. The most important among these concepts are topology, which enables the construction of robust zero-mode laser devices, and supersymmetry (SUSY), which holds the potential for achieving phase locking in laser arrays. In this work, we show that the relation between supersymmetric coupled bosonic and fermionic oscillators on one side, and bipartite networks (and hence chiral symmetry) on another side can be exploited together with non-Hermitian engineering for building one- and two-dimensional laser arrays with in-phase synchronization. To demonstrate our strategy, we present a concrete design starting from the celebrated Su-Schrieffer-Heeger (SSH) model to arrive at a SUSY laser structure that enjoys two key advantages over those reported in previous works. Firstly, the design presented here features a near-uniform geometry for both the laser array and supersymmetric reservoir (i.e., the widths and distances between the cavity arrays are almost the same). Secondly, the uniform field distribution in the presented structure leads to a far-field intensity that scales as N2 where N is the number of lasing elements. Taken together, these two features can enable the implementation of higher-power laser arrays that are easy to fabricate, and hence provide a roadmap for pushing the frontier of SUSY laser arrays beyond the proof-of-concept phase. In-phase synchronization of laser arrays remains one of the most important open problems in laser science. This work utilizes the relationship between chiral symmetric tight-binding models and supersymmetry to engineer a near-uniform laser array with a superior far-field intensity scaling, extending the frontiers of laser technology.
近年来,人们提出了几个利用凝聚态和高能物理原理的工程激光阵列的建议。在这些概念中,最重要的是拓扑,它能够构建稳健的零模激光器件,以及超对称(SUSY),它具有在激光阵列中实现锁相的潜力。在这项工作中,我们证明了超对称耦合玻色子和费米子振荡子与另一侧的二部网络(因此手性对称)之间的关系可以与非厄米工程一起利用,用于构建具有同相同步的一维和二维激光阵列。为了展示我们的策略,我们提出了一个具体的设计,从著名的Su-Schrieffer-Heeger (SSH)模型开始,到达一个SUSY激光结构,与以前的作品相比,它具有两个关键优势。首先,本文提出的设计具有激光阵列和超对称储层接近均匀的几何形状(即,腔阵列之间的宽度和距离几乎相同)。其次,所述结构中的均匀场分布导致远场强度缩放为N2,其中N为激光元素的数量。综上所述,这两个特性可以实现易于制造的高功率激光阵列,从而为推动SUSY激光阵列超越概念验证阶段提供了路线图。激光阵列的同相同步仍然是激光科学中最重要的开放性问题之一。这项工作利用手性对称紧密结合模型和超对称之间的关系来设计具有优越远场强度缩放的近均匀激光阵列,扩展了激光技术的前沿。
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引用次数: 0
Three-dimensional bonding anisotropy of bulk hexagonal metal titanium demonstrated by high harmonic generation 用高谐波产生法证明了体体六方金属钛的三维键合各向异性
IF 5.4 1区 物理与天体物理 Q1 PHYSICS, MULTIDISCIPLINARY Pub Date : 2024-12-18 DOI: 10.1038/s42005-024-01906-0
Ikufumi Katayama, Kento Uchida, Kimika Takashina, Akari Kishioka, Misa Kaiho, Satoshi Kusaba, Ryo Tamaki, Ken-ichi Shudo, Masahiro Kitajima, Thien Duc Ngo, Tadaaki Nagao, Jun Takeda, Koichiro Tanaka, Tetsuya Matsunaga
High harmonic generation (HHG) in solid-state materials is an emerging field of photonics research that can unveil the detailed electronic structure of materials, bond strengths and scattering processes of electrons. Although HHG in semiconducting and insulating materials has been intensively investigated both experimentally and theoretically, metals have rarely been explored because the strong screening effect of high-density free electrons is considered to significantly weaken the HHG signal. Here, we investigated HHG upon infrared excitation in bulk hexagonal metal titanium (Ti), a typical building block for practical lightweight structural materials. By analyzing the polarization dependence, the approach revealed the three-dimensional (3D) anisotropy in the electronic states. The results demonstrated the potential of HHG spectroscopy for characterizing 3D bonding anisotropy in metallic systems that are of fundamental importance for designing lightweight and strong structural materials. High harmonics generation (HHG) is a promising way of investigating electronic structures and anisotropy in materials. The authors demonstrate the observation of HHG in simple structural material, hexagonal metal titanium, and experimentally clarified the anisotropy in the electronic states from the polarization dependence.
固体材料中的高谐波产生(HHG)是光子学研究的一个新兴领域,它可以揭示材料的详细电子结构、键强度和电子散射过程。虽然半导体和绝缘材料中的HHG已经在实验和理论上得到了深入的研究,但金属很少被探索,因为高密度自由电子的强屏蔽效应被认为会显着削弱HHG信号。在这里,我们研究了红外激发下块状六方金属钛(Ti)的HHG,这是一种典型的实用轻量化结构材料。通过分析偏振依赖性,该方法揭示了电子态的三维各向异性。结果证明了HHG光谱在表征金属体系中三维键合各向异性方面的潜力,这对设计轻质强结构材料具有重要意义。高谐波产生(HHG)是研究材料电子结构和各向异性的一种很有前途的方法。作者在简单结构材料六方金属钛中进行了HHG的观测,并从极化依赖的角度阐明了电子态的各向异性。
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引用次数: 0
Machine-learning-enhanced automatic spectral characterization of x-ray pulses from a free-electron laser 机器学习增强的自由电子激光器x射线脉冲的自动光谱表征
IF 5.4 1区 物理与天体物理 Q1 PHYSICS, MULTIDISCIPLINARY Pub Date : 2024-12-18 DOI: 10.1038/s42005-024-01900-6
Danilo Enoque Ferreira de Lima, Arman Davtyan, Joakim Laksman, Natalia Gerasimova, Theophilos Maltezopoulos, Jia Liu, Philipp Schmidt, Thomas Michelat, Tommaso Mazza, Michael Meyer, Jan Grünert, Luca Gelisio
A reliable characterization of x-ray pulses is critical to optimally exploit advanced photon sources, such as free-electron lasers. In this paper, we present a method based on machine learning, the virtual spectrometer, that improves the resolution of non-invasive spectral diagnostics at the European XFEL by up to 40%, and significantly increases its signal-to-noise ratio. This improves the reliability of quasi-real-time monitoring, which is critical to steer the experiment, as well as the interpretation of experimental outcomes. Furthermore, the virtual spectrometer streamlines and automates the calibration of the spectral diagnostic device, which is otherwise a complex and time-consuming task, by virtue of its underlying detection principles. Additionally, the provision of robust quality metrics and uncertainties enable a transparent and reliable validation of the tool during its operation. A complete characterization of the virtual spectrometer under a diverse set of experimental and simulated conditions is provided in the manuscript, detailing advantages and limits, as well as its robustness with respect to the different test cases. A reliable characterization of x-ray pulses is critical to optimally exploit advanced photon sources, such as free-electron lasers. The authors present a method based on machine learning which improves the resolution and signal-to-noise ratio of the non-invasive spectral diagnostics available at European XFEL, and streamlines its operation.
可靠的x射线脉冲表征对于优化利用先进的光子源(如自由电子激光器)至关重要。在本文中,我们提出了一种基于机器学习的方法,即虚拟光谱仪,该方法将欧洲XFEL的非侵入性光谱诊断分辨率提高了40%,并显着提高了信噪比。这提高了准实时监测的可靠性,这对于指导实验以及解释实验结果至关重要。此外,由于其潜在的检测原理,虚拟光谱仪简化和自动化了光谱诊断设备的校准,否则这是一项复杂而耗时的任务。此外,提供可靠的质量度量和不确定性,可以在工具运行期间对工具进行透明和可靠的验证。在手稿中提供了虚拟光谱仪在各种实验和模拟条件下的完整表征,详细说明了优点和局限性,以及它在不同测试用例中的鲁棒性。可靠的x射线脉冲表征对于优化利用先进的光子源(如自由电子激光器)至关重要。作者提出了一种基于机器学习的方法,提高了欧洲XFEL非侵入性光谱诊断的分辨率和信噪比,并简化了其操作。
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引用次数: 0
Online calibration of deep learning sub-models for hybrid numerical modeling systems 混合数值模拟系统中深度学习子模型的在线标定
IF 5.4 1区 物理与天体物理 Q1 PHYSICS, MULTIDISCIPLINARY Pub Date : 2024-12-18 DOI: 10.1038/s42005-024-01880-7
Said Ouala, Bertrand Chapron, Fabrice Collard, Lucile Gaultier, Ronan Fablet
Defining end-to-end (or online) training schemes for the calibration of neural sub-models in hybrid systems requires working with an optimization problem that involves the solver of the physical equations. Online learning methodologies thus require the numerical model to be differentiable, which is not the case for most modeling systems. To overcome this, we present an efficient and practical online learning approach for hybrid systems. The method, called EGA for Euler Gradient Approximation, assumes an additive neural correction to the physical model, and an explicit Euler approximation of the gradients. We demonstrate that the EGA converges to the exact gradients in the limit of infinitely small time steps. Numerical experiments show significant improvements over offline learning, highlighting the potential of end-to-end learning for hybrid modeling. End-to-end learning in hybrid numerical models involves solving an optimization problem that integrates the model’s solver. In many fields, these solvers are written in low-abstraction programming languages that lack automatic differentiation. This work presents a practical approach to solving the optimization problem by efficiently approximating the gradient of the end-to-end objective function.
为混合系统中神经子模型的校准定义端到端(或在线)训练方案需要处理一个涉及物理方程求解器的优化问题。因此,在线学习方法要求数值模型是可微的,这对于大多数建模系统来说并非如此。为了克服这个问题,我们提出了一种高效实用的混合系统在线学习方法。该方法被称为欧拉梯度近似的EGA,它假设对物理模型进行加性神经校正,并对梯度进行显式欧拉近似。我们证明了EGA在无限小的时间步长极限下收敛于精确梯度。数值实验显示了离线学习的显著改进,突出了端到端混合建模学习的潜力。混合数值模型的端到端学习涉及求解一个集成模型求解器的优化问题。在许多领域,这些解算器是用缺乏自动区分的低抽象编程语言编写的。本文提出了一种实用的方法,通过有效地逼近端到端目标函数的梯度来解决优化问题。
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引用次数: 0
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