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科学与医疗

AI for Science

科学智能、蛋白质、分子、药物、材料、气象、物理和数学 AI。

今日/当前日期收录 189 信号源:cs.LG, q-bio, physics, cond-mat, math, stat.ML

1. 物理仿真 20 篇

2606.01541 2026-06-18 quant-ph cond-mat.mes-hall 版本更新 80%

Smooth velocity shuttling for suppressing valley excitations in disordered Si/SiGe quantum dots

平滑速度穿梭抑制无序Si/SiGe量子点中的谷激发

Ryo Nagai, Takashi Takemoto, Hiroyuki Mizuno

专题命中 物理仿真 :硅量子点谷激发抑制,量子计算物理仿真

AI总结 针对硅量子点中谷激发导致的自旋退相干问题,提出基于Tukey窗的平滑速度穿梭协议,通过映射到信号处理窗函数设计,有效抑制速度谱高频旁瓣,数值模拟表明在中低无序度下显著降低平均自旋保真度损失。

Comments 14 pages, 7 figures

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AI中文摘要

相干电子穿梭是实现可扩展硅量子计算架构的关键要求。然而,在硅量子比特中,近简并导带谷的存在构成了重大挑战,因为非绝热跃迁到激发谷态会通过自旋-谷混合导致自旋退相。在本文中,我们提出了一种平滑速度穿梭协议来抑制这些谷激发。通过将穿梭速度轮廓的时域设计映射到信号处理中窗函数的设计问题,我们建立了一个解析且直观的设计准则,无需计算昂贵的数值优化。我们证明,通过应用基于Tukey窗的调频栅极电压,可以有效地抑制穿梭速度频谱的高频旁瓣。通过结合谷景观真实空间随机性的数值模拟,我们表明所提出的平滑速度控制在中低无序度区域($|Δ_0|/σ_Δ\simeq \mathcal{O}(1)$)显著降低了平均自旋保真度损失。此外,我们阐明,在具有大确定性谷耦合$|Δ_0|$的器件中,将其与这种平滑技术相结合可提高对谷无序的鲁棒性。我们的结果强调,这种简单的控制级速度整形为大规模硅量子处理器中的高保真自旋传输提供了一条稳健的途径。

英文摘要

Coherent electron shuttling is a key requirement for realizing scalable silicon quantum computing architectures. However, in silicon qubits, the existence of nearly degenerate conduction-band valleys poses a significant challenge because non-adiabatic transitions to excited valley states cause spin dephasing via spin-valley mixing. In this paper, we propose a smooth velocity shuttling protocol to suppress these valley excitations. By mapping the time-domain design of the shuttling velocity profile onto the design problem of window functions in signal processing, we establish an analytical and intuitive design guideline that does not require computationally expensive numerical optimization. We demonstrate that the high-frequency sidelobes of the shuttling velocity spectrum can be effectively suppressed by applying a frequency-modulated gate voltage based on the Tukey window. Through statistical numerical simulations incorporating realistic spatial randomness of the valley landscape, we show that the proposed smooth velocity control significantly reduces the average spin infidelity in the moderate-to-low disorder regime ($|Δ_0|/σ_Δ\simeq \mathcal{O}(1)$). Our results underscore that this simple, control-level velocity shaping provides a robust pathway toward high-fidelity spin transport in large-scale silicon quantum processors.

2606.00595 2026-06-18 physics.bio-ph physics.flu-dyn 版本更新 80%

Elastohydrodynamic coupling enhances flow generation by coordinated ciliary beating

弹性流体动力学耦合增强协调纤毛拍动的流动生成

Shota Nakano, Shinji Deguchi, Daiki Matsunaga

专题命中 物理仿真 :纤毛协调拍动流体生成,生物物理仿真

AI总结 通过强化学习和简化倾斜滑块模型,揭示了弹性恢复力与时间平均位置偏移的耦合是决定纤毛协调拍动最优相位差的关键机制。

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AI中文摘要

纤毛阵列通过非互易拍动和相邻纤毛间的相位协调在低雷诺数下泵送流体。先前的研究通常发现反相序行波比同相序行波更能增强输运,并提出了几种物理直觉上的解释。但尚未完全理解的是,流体动力学耦合和拍动几何如何决定最大化流动的相位差的预测性分析。这里,我们分两步解决这个问题:首先使用强化学习识别珠-弹簧纤毛模型中最大化流动的协调,然后引入一个解析上易处理的简化模型,称为倾斜滑块模型,以分析弱耦合极限。强化学习识别出反相序协调为线性阵列中最大化流动的状态,进一步分析表明最近邻相位差贡献了大部分流动增强。然后我们使用倾斜滑块模型表明,时间平均位置沿与有效拍动方向相反的方向移动,通过其与弹性恢复力的耦合增强了流体输运。简化模型进一步揭示,拍动几何的变化可以将最优协调从反相序转变为同相序。这些结果识别出最大化流动的序行波协调背后的简单弹性流体动力学机制。

英文摘要

Ciliary arrays pump fluid at low Reynolds number through non-reciprocal beating and phase coordination between neighbouring cilia. Previous studies have demonstrated that antiplectic metachronal waves are more effective than symplectic waves in enhancing transport, and have proposed several physically intuitive explanations for this preference. What remains incomplete is a predictive analytical understanding of how hydrodynamic coupling and beat geometry determine the flow-maximising phase difference. Here, we address this problem in two steps: we first use reinforcement learning to identify flow-maximising coordination in a bead--spring cilia model, and then introduce an analytically tractable reduced model, termed a tilted-slider model, to analyse the weak-coupling limit. Reinforcement learning identifies antiplectic coordination as the flow-maximising state in linear arrays, and shows that the phase difference between neighbouring cilia accounts for most of the flow enhancement. We then use the tilted-slider model to show that a shift of the time-averaged position opposite to the effective-stroke direction enhances fluid transport through its coupling with the elastic restoring force. The reduced model further reveals that antiplectic coordination can be optimal, consistent with previous studies, whereas symplectic coordination can instead become optimal depending on beat geometry. These results identify a simple elastohydrodynamic mechanism underlying flow-maximising metachronal coordination.

2605.28690 2026-06-18 quant-ph cs.LG 版本更新 80%

Latent-Conditioned Parameterized Quantum Circuits as Universal Approximators for Distributions over Quantum States

潜在条件参数化量子电路作为量子态分布的通用近似器

Quoc Hoan Tran, Koki Chinzei, Yasuhiro Endo, Hirotaka Oshima

发表机构 * Quantum Laboratory, Fujitsu Research, Fujitsu Limited(Fujitsu 研究所量子实验室, Fujitsu 有限公司)

专题命中 物理仿真 :量子态分布通用近似器,量子机器学习

AI总结 提出潜在条件参数化量子电路(LPQC),通过经典神经网络将潜在变量映射到量子电路参数,证明其在1-Wasserstein距离下是密度算子概率测度的通用近似器,并引入多模态潜在先验和专家混合电路架构缓解贫瘠高原问题。

Comments 21 pages, 11 figures (fix the proof and update appendix for barren plateaus analysis)

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AI中文摘要

量子模拟、量子化学和量子机器学习中的许多应用不仅需要单个量子态,还需要表征目标系统异质性的量子态系综。在变分和容错设置中,逐个状态地准备这样的系综是不可行的,这激发了生成式建模方法。我们引入了潜在条件参数化量子电路(LPQC),这是一种混合量子-经典框架,其中经典神经网络将从先验分布中采样的潜在变量映射到参数化量子电路的参数。我们证明了LPQC在1-Wasserstein距离下是密度算子概率测度的通用近似器,将经典通用近似定理扩展到量子分布设置。我们还引入了多模态潜在先验和专家混合电路架构,并表明它在优化过程中经验性地缓解了贫瘠高原问题。数值实验在合成多簇混合量子态系综和QM9衍生的3D分子结构系综上验证了该框架。在这些任务中,LPQC优于最近的量子生成基线,同时与典型的经典基线相比,在输出维度大幅降低的情况下保持竞争力。通过利用潜在空间中的经典表达能力,LPQC为量子生成建模提供了一条可行的途径。

英文摘要

Many applications in quantum simulation, quantum chemistry, and quantum machine learning require not a single quantum state but an ensemble of states characterizing the heterogeneity of a target system. Preparing such ensembles state-by-state is prohibitive in both variational and fault-tolerant settings, thereby motivating a generative modeling approach. We introduce latent-conditioned parameterized quantum circuits (LPQCs), a hybrid quantum-classical framework in which classical neural networks map a latent variable sampled from a prior distribution to the parameters of a parameterized quantum circuit. We prove that LPQCs are universal approximators for probability measures over density operators in the 1-Wasserstein distance, extending classical universal approximation theorems to the quantum-distribution setting. We additionally introduce a multimodal latent prior and a mixture-of-experts circuit architecture, and show empirically that the latent-conditioned parameterization alleviates the barren plateau problem during optimization, a behavior for which we provide rigorous partial guarantees. Numerical experiments validate the framework on a synthetic multi-cluster ensemble of mixed quantum states and on a QM9-derived ensemble of 3-D molecular structures. In these tasks, LPQC outperforms recent quantum generative baselines and matches the generation quality of a classical neural-network baseline, while requiring an output dimension that grows only linearly with the number of qubits rather than exponentially. By leveraging classical expressivity in the latent space, LPQCs offer a tractable route to quantum generative modeling.

2605.26631 2026-06-18 stat.AP cs.LG 版本更新 80%

Data-driven sparse identification of governing PDEs via knockoff filters and multi-criteria trade-offs

基于Knockoff滤波器与多准则权衡的数据驱动稀疏识别控制偏微分方程

Pongpisit Thanasutives, Naichang Ke, Yoshinobu Kawahara

发表机构 * RIKEN Center for Advanced Intelligence Project (AIP)(RIKEN先进人工智能项目中心) The University of Osaka(大阪大学)

专题命中 物理仿真 :偏微分方程稀疏识别,数据驱动科学发现

AI总结 提出KO-PDE-IDENT框架,通过模型-X knockoff滤波器控制错误发现率,结合递归特征消除和多准则决策,从噪声数据中稀疏识别偏微分方程。

Comments 44 pages, 5 figures, 11 tables

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AI中文摘要

我们提出KO-PDE-IDENT,一个用于识别简洁偏微分方程(PDE)并控制错误发现率(FDR)的数据驱动框架。从噪声观测中发现PDE常常受到候选项之间极端多重共线性的阻碍,这导致典型的稀疏回归方法选择虚假项。为了解决这个问题,KO-PDE-IDENT首先通过具有有限样本FDR控制的模型-X knockoff滤波器挖掘潜在候选项的支持集,然后对存活的PDE备选方案进行细化和排序。该框架整合了三个组成部分。首先,通过将$\ell_{0}$约束的自适应最佳子集选择与SHapley Additive exPlanations(SHAP)相结合,构建knockoff特征统计量,产生有效且计算高效的差异统计量。其次,递归特征消除(RFE)过程去除边际贡献可省略的项,并通过knockoff扰动假设检验评估统计必要性。第三,最终模型选择被表述为一个多准则决策(MCDM)问题,其中最优控制方程是在预测精度、模型复杂度和系数不确定性等广泛准则之间取得最佳平衡的备选方案。我们在严重噪声污染下对五个经典PDE验证了KO-PDE-IDENT。实验结果表明,我们的框架可以精确恢复真实的PDE结构,消除错误发现同时保留所有真实潜在项,且系数估计误差低。

英文摘要

We propose KO-PDE-IDENT, a data-driven framework for identifying parsimonious partial differential equations (PDEs) with false discovery rate (FDR) control. PDE discovery from noisy observations is often hindered by extreme multicollinearity among candidate terms, which causes typical sparse-regression methods to select spurious terms. To address this problem, KO-PDE-IDENT initially mines a support set of potential candidate terms via model-X knockoff filters with finite-sample FDR control, then refines and ranks the surviving PDE alternatives. The framework integrates three components. First, knockoff feature statistics are constructed by coupling $\ell_{0}$-constrained adaptive best-subset selection with SHapley Additive exPlanations (SHAP), yielding an effective and computationally efficient difference statistic. Second, a recursive feature elimination (RFE) procedure removes terms whose marginal contributions are dispensable and assesses statistical necessity through knockoff-perturbed hypothesis testing. Third, the final model selection is formulated as a multi-criteria decision-making (MCDM) problem, where the optimal governing equation is the alternative that best balances a wide range of criteria such as predictive accuracy, model complexity and coefficient uncertainty. We evaluate KO-PDE-IDENT on five canonical PDEs under severe noise corruption. Empirical results show that our framework can exactly recover the true PDE structure, eliminating false discoveries while retaining all true underlying terms, with low coefficient estimation error.

2605.22845 2026-06-18 cs.CE cs.LG 版本更新 80%

A finite-element-inspired bipartite graph learned simulator for manufacturability assessment in large-deformation sheet forming

基于交叉注意力的二分图神经网络用于大变形板材成形中节点和单元场的耦合预测

Yingxue Zhao, Haoran Li, Haosu Zhou, Tobias Pfaff, Nan Li

发表机构 * Dyson School of Design Engineering(设计工程学院) Imperial College London(帝国理工学院伦敦分校) NVIDIA(NVIDIA公司)

专题命中 物理仿真 :图神经网络模拟板材成形,属于工程仿真。

AI总结 提出交叉注意力二分图神经网络(CAtt-BiGNN),通过节点-单元二分图结构和边感知交叉注意力机制,实现大变形板材成形中节点位移增量和单元减薄量的耦合预测。

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AI中文摘要

大变形板材成形的有限元模拟涉及节点运动学与单元级变形度量之间的节点-单元耦合。机器学习代理可以加速此类模拟,但大多数基于图的模型使用以节点为中心的表示。这种表示对于单元级量是间接的,通常通过插值或后处理从节点预测中恢复。它也可能模糊有限元更新背后的节点-单元耦合结构。本文提出了一种基于交叉注意力的二分图神经网络(CAtt-BiGNN),用于节点位移增量和单元减薄量的耦合预测。该图将网格节点和单元表示为不同但相连的实体,通过有向节点-单元边连接,从而在它们本征的离散域上预测节点场和单元场。边感知交叉注意力处理器根据几何边特征自适应地调节节点-单元耦合权重,实现节点运动状态与单元变形状态之间的双向消息传递。层次化扩展CAtt-BiUGNN将CAtt-BiGNN与图下采样-上采样相结合,以改善在较大网格上的信息传播。进一步评估了自适应高斯噪声作为可选的展开稳定策略。模型在两个具有不同图尺寸的代表性成形案例上进行了测试。与以节点为中心的基线和二分消融变体相比,CAtt-BiGNN改善了位移和减薄预测之间的平衡,而CAtt-BiUGNN在较大图设置下给出了最强的整体性能。结果表明,所提出的模型为大变形板材成形提供了一个有效的代理框架。

英文摘要

Explicit dynamic finite element (FE) simulations are widely used for large deformation engineering analysis, but repeated simulations remain costly during design space exploration and optimisation. In explicit FE analysis, nodal kinematics and element level deformation measures evolve through coupled node element updates. This motivates graph learned simulators that approximate one step FE state transitions and roll them out autoregressively. However, many mesh based graph surrogates are node centred, which makes element level variables and native nodal elemental exchange less direct to represent. This work proposes CAttBiGNN, a cross attention based bipartite graph neural network for coupled nodal elemental learning. The graph represents FE mesh nodes and elements as distinct entities linked by directed node element edges, enabling nodal displacement increments and element level deformation states to be predicted on their native discretisation domains. An edge aware cross attention processor uses geometric edge embeddings to modulate directional node element message passing. For larger graphs, CAttBiUGNN combines the bipartite processor with graph downsampling and upsampling to improve long-range information propagation. The method is evaluated on dome shaped cold forming and corner shaped hot forming benchmarks. Comparisons with node centred baselines and bipartite and attention ablations show improved accuracy and balance in nodal displacement and elemental thinning prediction during autoregressive rollout. The results indicate that the proposed finite element inspired learned simulator can support manufacturability oriented field prediction and efficient design space exploration in large deformation sheet material forming.

2508.21790 2026-06-18 quant-ph physics.data-an 版本更新 80%

Experimental measurement of quantum first-passage-time distributions

量子首次通过时间分布的实验测量

Joseph M. Ryan, Simon Gorbaty, Thomas J. Kessler, Mitchell G. Peaks, Stephen W. Teitsworth, Crystal Noel

专题命中 物理仿真 :实验测量量子首次通过时间分布,基于囚禁离子。

AI总结 利用囚禁离子运动模式,通过复合相位激光脉冲序列实现可调谐的随机单次投影测量,首次实验测量了量子首次通过时间分布。

Comments Main text: 6 pages, 4 figures. Supplementary material: 5 pages, 3 figures

Journal ref Phys. Rev. Research 8, L022025 (2026)

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AI中文摘要

经典首次通过时间分布(FPTDs)在理论和实验上已被广泛研究。其量子对应——量子首次通过时间分布(QFPTDs)——在很大程度上尚未被探索,并且对基础物理学和新兴量子技术的发展具有深远影响。我们利用单个囚禁离子的运动模式测量了第一个QFPTDs。我们开发了一种新颖的复合相位激光脉冲序列,用于对囚禁离子的运动状态进行可调谐的随机单次投影测量。我们测量了离子能量在耦合到电场噪声时的QFPTDs。这里开发的测量协议广泛适用于其他量子系统,并为探索广泛的QFPTD现象提供了强大的方法。通过这些结果,我们开辟了一个实验研究QFPT过程的新领域,对量子搜索算法、揭示经典与量子动力学之间的联系以及研究量子测量问题具有潜在的未来意义。

英文摘要

Classical First-Passage-Time Distributions (FPTDs) have been extensively studied both theoretically and experimentally. Their quantum counterparts-Quantum First-Passage-Time Distributions (QFPTDs)-remain largely unexplored and have deep implications for both fundamental physics and the development of emerging quantum technologies. We measure the first QFPTDs using a motional mode of a single trapped ion. We develop a novel composite-phase laser pulse sequence to perform tunable stroboscopic single-shot projective measurements of the motional state of a trapped ion. We measure QFPTDs of the ion energy when coupled to electric-field noise. The measurement protocol developed here is broadly applicable to other quantum systems and provides a powerful method for exploring a broad range of QFPTD phenomena. With these results we open a new field of experimental investigations of QFPT processes with potential future relevance to quantum search algorithms, unraveling connections between classical and quantum dynamics, and study of the quantum measurement problem.

2604.27051 2026-06-18 cond-mat.str-el 版本更新 80%

Local Current Algebra for the HK Universality Class

HK普适类的局域流代数

Yuting Bai, Philip W. Phillips

专题命中 物理仿真 :Hatsugai-Kohmoto模型的局域流代数研究

AI总结 通过引入满足su1(2)仿射李代数的局域实空间流哈密顿量,消除了掺杂Mott绝缘体Hatsugai-Kohmoto模型的非局域性,并证明了电荷响应等价,从而回应了该模型的关键批评。

Comments 4.5 pages

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AI中文摘要

我们证明,一个由满足$\mathfrak{su}_1(2)$仿射李代数的局域实空间流构成的哈密顿量,消除了掺杂Mott绝缘体中Hatsugai-Kohmoto模型的非局域性。我们通过Bjorken-Johnson-Low反常对易子规则建立了这一局域对应。利用这一结果,我们证明从流哈密顿量计算的电荷响应与从基本费米子场计算的结果相同。因此,HK模型在实空间中是局域的,尽管在费米子场表示中并非如此,从而消除了对该模型的关键批评,并加强了流代数在强相互作用中的应用价值。

英文摘要

We show that a Hamiltonian in terms of the local real-space currents obeying an $\mathfrak{su}_1(2)$ affine Lie algebra eliminates the non-locality in the Hatsugai-Kohmoto model for a doped Mott insulator. We establish this local correspondence through the Bjorken-Johnson-Low prescription for anomalous commutators. With this result, we show that the charge susceptibility computed from the current Hamiltonian is identical to that with the elemental Fermionic fields. Consequently, the HK model is local in real space, though not in terms of the Fermionic fields, thereby eliminating the key criticism of this model and reinforcing the utility of current algebras for strong interactions.

2604.16640 2026-06-18 physics.atom-ph cond-mat.mtrl-sci quant-ph 版本更新 80%

Continuous-wave laser absorption spectroscopy of the Thorium-229 nucleus

钍-229原子核的连续波激光吸收光谱

I. Morawetz, T. Riebner, L. Toscani De Col, F. Schneider, N. Sempelmann, F. Schaden, M. Bartokos, G. A. Kazakov, S. Lahs, K. Beeks, B. Gerstenecker, A. Grüneis, M. Pimon, T. Schumm, V. Lal, G. Zitzer, V. Petrov, J. Tiedau, M. V. Okhapkin, E. Peik

专题命中 物理仿真 :钍-229核共振的激光吸收光谱研究

AI总结 本文利用连续波窄带激光在掺杂钍的晶体中激发核共振,并通过吸收光谱检测,实现了快速信号采集,为固态光核钟提供了新方案。

Comments 10 pages, 7 figures

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AI中文摘要

钍-229同位素中的低能核跃迁已在掺杂钍的晶体中用激光激发。这为高度稳定和鲁棒的固态光核钟开辟了前景。所需的148 nm波长激光迄今为止一直使用脉冲激光系统产生,其中只有一小部分入射光子与窄核共振共振。这里我们展示核共振可以用功率小于1 nW的连续波窄带激光源激发,并且共振信号可以在吸收而非荧光中检测。这消除了检测过程中的缓慢核荧光衰变,并通过快速信号采集为时钟操作提供了显著优势。VUV激光源基于三次连续倍频,起始于1187 nm的二极管激光器,该激光器非常适合线宽窄化和与光原子钟的频率比较。我们使用吸收光谱对氟化钙晶体中两种不同的Th中心进行定量表征,并测量它们之间的同质异能位移。其中一个中心显示出非常小的静态电晶体场梯度0.1 V/Ų,与之前观察到的100 V/Ų范围内的梯度相比。这表明该中心具有围绕Th核的高对称性离子排列,预示着几乎与晶格间距无关的核共振线。

英文摘要

A low-energy nuclear transition in the isotope thorium-229 has been excited in thorium-doped crystals with laser light. This opens the perspective towards a highly stable and robust solid-state optical nuclear clock. The required laser radiation at 148 nm wavelength has so far been produced using pulsed laser systems where only a small fraction of the incident photons has been resonant with the narrow nuclear transition. Here we show that the nuclear resonance can be excited with a continuous-wave narrow-bandwidth laser source with a power of less than 1 nW, and that the resonance signal can be detected in absorption rather than in fluorescence. This eliminates the slow nuclear fluorescence decay from the detection process and offers a considerable advantage for clock operation through fast signal acquisition. The VUV laser source is based on three sequential frequency doublings, starting from a diode laser at 1187 nm that is well suited for linewidth narrowing and for frequency comparisons with optical atomic clocks. We use absorption spectroscopy for the quantitative characterization of two different Th-centers in calcium fluoride crystal and measure the isomeric shift between them. One of the centers shows a very small static electric crystal field gradient 0.1 V/$Å^2$, to be compared to gradients in the range of 100 V/$Å^2$ observed earlier. This indicates a center with high symmetry of the ions surrounding the Th nucleus, promising nuclear resonance lines that are nearly independent of the lattice spacing.

2604.01820 2026-06-18 cond-mat.stat-mech cond-mat.dis-nn 版本更新 80%

Beyond dynamic scaling: rare events break universality

超越动态标度:罕见事件打破普适性

Ulysse Marquis, Riccardo Gallotti, Marc Barthelemy

专题命中 物理仿真 :研究表面生长模型标度行为,属统计物理

AI总结 研究非单体沉积驱动的表面生长模型,发现团簇大小分布幂律指数τ影响临界指数,τ<3时出现第二动力学长度尺度ζ,打破标准Family-Vicsek标度。

Comments Submitted; 9 pages and 10 figures (main text and Appendix)

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AI中文摘要

由非单体沉积驱动的表面生长在很大程度上尚未被探索。我们研究了一个基于团簇沉积的模型,其大小分布为幂律$P(s)\sim s^{-\tau}$。我们发现临界指数随$\tau$连续变化,仅当$\tau \ge 3$时恢复Kardar--Parisi--Zhang行为。对于$\tau<3$,粗糙度标度表现出强修正,标度不变性被打破。我们表明,这种行为源于除了通常的相关长度$\xi$之外,第二个动力学长度尺度$\zeta$的出现,对应于最大团簇的线性尺寸。这两个相关尺度的共存标志着通常的Family--Vicsek标度的打破。这些结果指出了超越标准标度不变范式的表面生长新现象。

英文摘要

Surface growth driven by non-monomeric deposition has remained largely unexplored. We investigate a model based on the deposition of blobs with a power-law size distribution $P(s)\sim s^{-τ}$. We find that the critical exponents vary continuously with $τ$, recovering Kardar--Parisi--Zhang behavior only for $τ\ge 3$. For $τ<3$, roughness scaling exhibits strong corrections and scale invariance breaks down. We show that this behavior originates from the emergence of a second dynamical length scale $ζ$, corresponding to the linear size of the largest cluster, in addition to the usual correlation length $ξ$. The coexistence of these two relevant scales signals the breakdown of the usual Family--Vicsek scaling. These results point to a new phenomenology of surface growth beyond the standard scale-invariant paradigm.

2604.00893 2026-06-18 physics.optics 版本更新 80%

Scattering at Space-Time Interfaces between Dispersive Media

色散介质之间时空界面的散射

Klaas De Kinder, Christophe Caloz

专题命中 物理仿真 :色散介质移动界面散射理论,属光学物理

AI总结 本文提出色散介质间移动界面的广义频率跃迁理论,揭示色散重塑时空散射景观,导出非线性频率关系及闭式散射系数。

Comments 13 pages, 5 figures

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AI中文摘要

材料属性在空间和时间上的动态调制能够实现对波传播的强大控制,然而现有理论主要依赖于理想化的非色散模型。在实际介质中,频率色散会强烈重塑波动力学,特别是在高色散平台(如epsilon-near-zero材料)的共振附近。本文发展了色散介质间移动界面处电磁散射的广义频率跃迁理论。从相位连续性出发,我们推导出非线性频率跃迁关系,并表明色散从根本上重塑了时空散射景观,使得在非色散系统中没有对应物的额外传播解成为可能。应用于Drude、Lorentz和双Drude介质,该理论揭示了共振色散、材料损耗和负折射率分支如何重新组织散射通道。对于两波散射类,我们进一步引入了一种混合域公式,将时域界面运动学与频域本构关系相结合,得到闭式散射系数。这些结果为色散时空散射建立了一个统一框架,并为在实际材料中基于色散的跃迁工程开辟了机会。

英文摘要

Dynamic modulation of material properties in space and time enables powerful control over wave propagation, yet existing theories largely rely on idealized, nondispersive models. In realistic media, frequency dispersion can strongly reshape wave dynamics, especially near resonances in highly dispersive platforms such as epsilon-near-zero materials. Here, we develop a general frequency transition theory for electromagnetic scattering at moving interfaces between dispersive media. From phase continuity, we derive nonlinear frequency transition relations and show that dispersion fundamentally reshapes the space-time scattering landscape, enabling additional propagating solutions with no counterpart in nondispersive systems. Applied to Drude, Lorentz and double-Drude media, the theory reveals how resonant dispersion, material loss and negative-index branches reorganize the scattering channels. For the two-wave scattering class, we further introduce a mixed-domain formulation that combines time-domain interface kinematics with frequency-domain constitutive relations, yielding closed-form scattering coefficients. These results establish a unified framework for dispersive space-time scattering and open opportunities for dispersion-based transition engineering in realistic materials.

2506.18771 2026-06-18 cond-mat.soft physics.app-ph physics.space-ph 版本更新 80%

Granular clogging across gravities: a unified scaling

不同重力下的颗粒堵塞:统一标度

Oliver Gaida, Olfa D'Angelo, Jonathan E. Kollmer

专题命中 物理仿真 :颗粒堵塞的物理建模,跨重力环境

AI总结 通过引入颗粒邦德数作为控制参数,建立了统一标度,预测低重力下颗粒堵塞行为,并利用微重力实验验证了其有效性。

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AI中文摘要

由于缺乏跨重力环境的颗粒流普适定律,料斗卸料等基本过程在低重力环境中仍易失效。一个核心挑战是堵塞,即通过收缩口的流动自发停止;然而先前研究关于其对重力加速度的依赖性报告了矛盾的结果。我们确定颗粒邦德数为缺失的控制参数,定义为颗粒间固有内聚相互作用与重力的比值。基于对该量的体相测量,我们提出重新标度地球测量数据以预测低重力下的颗粒行为。我们展示了在真实减重力(月球和火星)下通过孔口的颗粒流实验,使用主动落塔和地外土壤模拟物作为模型内聚材料。我们的实验揭示了堵塞概率的显著增加,与先前预测相反,这取决于材料本身的特性。当通过邦德数重新标度时,看似矛盾的结果可以得到解释并坍缩为一个统一的状态图,预测跨材料和重力加速度的堵塞。这建立了内聚力与重力竞争的一般框架。未来前往月球、火星和小行星的太空任务将依赖于这种对低重力下颗粒行为的预测。

英文摘要

Lacking a universal law for granular flows across gravitational environments, fundamental processes such as hopper discharge remain vulnerable to failure in low gravity environments. A central challenge is clogging, the spontaneous arrest of flow through a constriction; yet previous studies report contradictory results on its dependence on gravitational acceleration. We identify the granular Bond number as the missing control parameter, defined as the ratio of intrinsic cohesive interactions among particles to gravity. Based on an in-bulk measurement of this quantity, we propose to rescale Earth-measured data for predicting granular behavior in low gravity. We present experiments of granular flow through an orifice under true reduced gravity (Moon and Mars), using an active drop tower, and extraterrestrial soil simulants as model cohesive materials. Our experiments reveal substantially increases in clogging probability, contrary to previously predicted, which depends on the properties of the material itself. When rescaled by the Bond number, seemingly conflicting results can be explained and collapse into a unified state diagram, predicting clogging across materials and gravitational accelerations. This establishes a general framework for the cohesion-to-gravity competition. Future space missions to the Moon, Mars, and asteroids will rely on such predictions of granular behavior in low gravity.

2601.20361 2026-06-18 cs.LG cs.NA math.NA 版本更新 80%

TINNs: Time-Induced Neural Networks for Solving Time-Dependent PDEs

TINNs:时间诱导神经网络求解时变偏微分方程

Chen-Yang Dai, Che-Chia Chang, Te-Sheng Lin, Ming-Chih Lai, Chieh-Hsin Lai

发表机构 * Department of Applied Mathematics, National Yang Ming Chiao Tung University, Hsinchu 30010, Taiwan(应用数学系,国立阳明交通大学,新竹30010,台湾) Institute of Artificial Intelligence Innovation, National Yang Ming Chiao Tung University, Hsinchu 30010, Taiwan(人工智能创新研究所,国立阳明交通大学,新竹30010,台湾) National Center for Theoretical Sciences, National Taiwan University, Taipei 10617, Taiwan(理论科学研究中心,国立台湾大学,台北10617,台湾)

专题命中 物理仿真 :提出TINNs求解时变偏微分方程,属于物理仿真。

AI总结 提出时间诱导神经网络(TINNs),将网络权重参数化为时间的函数,使空间表示随时间演化,结合Levenberg-Marquardt优化,在时变PDE求解中相对误差降低4倍,收敛速度提升10倍。

Comments Accepted at ICML 2026. Camera-ready version. Includes appendix

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AI中文摘要

物理信息神经网络(PINNs)通过学习一个无网格、可微的解来求解时变偏微分方程(PDE),该解可在空间和时间的任意位置进行评估。然而,标准的时空PINNs将时间作为输入,但在所有时间上重用具有共享权重的单一网络,迫使相同的特征表示显著不同的动力学。这种耦合会降低误差性能,并在联合强制执行PDE、边界和初始条件时可能破坏训练稳定性。我们提出时间诱导神经网络(TINNs),一种新颖的架构,将网络权重参数化为时间的可学习函数,允许有效的空间表示随时间演化,同时保持共享结构。由此产生的公式自然产生一个非线性最小二乘问题,我们使用Levenberg-Marquardt方法高效优化。在各种时变PDE上的实验表明,与PINNs和强基线相比,相对误差提高了4倍,收敛速度提高了10倍。

英文摘要

Physics-informed neural networks (PINNs) solve time-dependent partial differential equations (PDEs) by learning a mesh-free, differentiable solution that can be evaluated anywhere in space and time. However, standard space-time PINNs take time as an input but reuse a single network with shared weights across all times, forcing the same features to represent markedly different dynamics. This coupling degrades error performance and can destabilize training when enforcing PDE, boundary, and initial constraints jointly. We propose Time-Induced Neural Networks (TINNs), a novel architecture that parameterizes the network weights as a learned function of time, allowing the effective spatial representation to evolve over time while maintaining shared structure. The resulting formulation naturally yields a nonlinear least-squares problem, which we optimize efficiently using a Levenberg-Marquardt method. Experiments on various time-dependent PDEs show up to 4 times improved relative error and 10 times faster convergence compared to PINNs and strong baselines.

2401.13648 2026-06-18 math-ph math.MP math.PR 版本更新 80%

The FBSDE approach to sine-Gordon up to $6π$

sine-Gordon 模型直至 $6π$ 的 FBSDE 方法

Massimiliano Gubinelli, Sarah-Jean Meyer

专题命中 物理仿真 :用FBSDE方法研究sine-Gordon欧几里得量子场

AI总结 利用前向-后向随机微分方程(FBSDE)分解无截断的相互作用欧几里得场,在 $\beta^2 < 6\pi$ 时研究 sine-Gordon 测度,获得大偏差、可积性、关联衰减、奇异性及 Osterwalder-Schrader 公理等结果。

Comments 95 pages, reverted the assumption on the perturbation g for Lemma 2.6, minor typographical changes

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AI中文摘要

我们发展了在全空间上直至第二阈值(即 $\beta^2 < 6\pi$)的 sine-Gordon 欧几里得量子场 $(\cos (\beta \varphi))_2$ 的随机分析。该方法的基础是一个前向-后向随机微分方程(FBSDE),用于沿尺度参数 $t \geqslant 0$ 分解相互作用欧几里得场 $X_{\infty}$ 的 $(X_t)_{t \geqslant 0}$。该 FBSDE 描述了由 Barashkov 和其中一位作者引入的欧几里得 QFT 的随机控制表示的最优解。我们证明,FBSDE 提供了无截断的相互作用场的描述,并且可以有效地用于研究 sine-Gordon 测度,以获得关于大偏差、可积性、局部可观测量的关联衰减、相对于自由场的奇异性、Osterwalder-Schrader 公理以及其他性质的结果。

英文摘要

We develop a stochastic analysis of the sine-Gordon Euclidean quantum field $(\cos (βφ))_2$ on the full space up to the second threshold, i.e. for $β^2 < 6 π$. The basis of our method is a forward-backward stochastic differential equation (FBSDE) for a decomposition $(X_t)_{t \geqslant 0}$ of the interacting Euclidean field $X_{\infty}$ along a scale parameter $t \geqslant 0$. This FBSDE describes the optimiser of the stochastic control representation of the Euclidean QFT introduced by Barashkov and one of the authors. We show that the FBSDE provides a description of the interacting field without cut-offs and that it can be used effectively to study the sine-Gordon measure to obtain results about large deviations, integrability, decay of correlations for local observables, singularity with respect to the free field, Osterwalder-Schrader axioms and other properties.

2601.05031 2026-06-18 physics.flu-dyn physics.bio-ph 版本更新 80%

Deformable bodies in a 3-dimensional viscous flow: Vorticity-Stream vector formulation

三维粘性流中的可变形体:涡量-流矢量公式

Andreu F. Gallen, Joan Muñoz Biosca, Mario Castro, Aurora Hernández-Machado

专题命中 物理仿真 :涡量-流矢量公式模拟三维粘性流中可变形体

AI总结 提出一种涡量-流矢量公式,用于模拟低雷诺数下可变形界面与不可压缩粘性流的相互作用,通过相场模型简化流体求解器,并成功模拟了囊泡和液滴在Poiseuille和Couette流中的演化。

Comments 11 pages, 4 figures, supplementary material starting on page 12 of the PDF

Journal ref Physics of Fluids 1 January 2026; 38 (1): 013119

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AI中文摘要

在模拟与可变形弹性障碍物相互作用的三维流动时,当前方法常常遇到控制方程的复杂性和数值实现的挑战。在这项工作中,我们引入了一种新的数值公式,用于模拟低雷诺数下存在可变形界面的不可压缩粘性流。我们的方法采用涡量-流矢量公式,显著简化了流体求解器,将其转化为一组耦合的泊松问题。体-流体界面使用相场建模,允许结合各种自由能模型来考虑膜弯曲和表面张力。与现有的三维方法(如格子玻尔兹曼方法或边界积分技术)相比,我们的公式轻量级且基于经典流体力学原理,可使用标准有限差分技术实现。我们通过模拟牛顿Poiseuille和Couette流中单个囊泡或液滴在不同自由能模型下的演化,成功恢复了典型的轴对称形状和应力分布,展示了该方法的能力。虽然这项工作主要关注牛顿悬浮流体中的单体动力学,但该框架可扩展到包括体力、惯性效应和粘弹性介质。

英文摘要

When simulating three-dimensional flows interacting with deformable and elastic obstacles, current methods often encounter complexities in the governing equations and challenges in numerical implementation. In this work, we introduce a novel numerical formulation for simulating incompressible viscous flows at low Reynolds numbers in the presence of deformable interfaces. Our method employs a vorticity-stream vector formulation that significantly simplifies the fluid solver, transforming it into a set of coupled Poisson problems. The body-fluid interface is modeled using a phase field, allowing for the incorporation of various free-energy models to account for membrane bending and surface tension. In contrast to existing three-dimensional approaches, such as Lattice Boltzmann Methods or boundary-integral techniques, our formulation is lightweight and grounded in classical fluid mechanics principles, making it implementable with standard finite-difference techniques. We demonstrate the capabilities of our method by simulating the evolution of a single vesicle or droplet in Newtonian Poiseuille and Couette flows under different free-energy models, successfully recovering canonical axisymmetric shapes and stress profiles. Although this work primarily focuses on single-body dynamics in Newtonian suspending fluids, the framework can be extended to include body forces, inertial effects, and viscoelastic media.

2511.10236 2026-06-18 cond-mat.stat-mech physics.chem-ph physics.data-an 版本更新 80%

Exact and variational identities for free energy differences in strongly coupled open systems

强耦合开放系统中自由能差的精确与变分恒等式

Mohammad Rahbar, Christopher J. Stein

专题命中 物理仿真 :推导开放系统自由能差恒等式,统计物理

AI总结 推导出连接两个平衡端点的开放系统自由能差的精确恒等式,不依赖微观可逆性或细致平衡,并通过最大熵构造得到贝塞尔形式的标量作用律,在非刘维尔相空间压缩模型中验证了其有效性。

Comments 34 pages, 10 figures

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AI中文摘要

我们推导了开放系统的精确恒等式,连接两个平衡端点,而不对驱动动力学施加微观可逆性、细致平衡(DB)、涨落-耗散结构或局部细致平衡(LDB)。这些恒等式通过指数矩和端点边缘分布之间的显式卡方重叠,表达了平均力哈密顿量(HMF)自由能差。在冻结耦合区域,HMF偏移简化为裸系统增量,并允许轨迹级的热-功-参考分解。精确关系随后将问题简化为标量作用律。最大熵构造给出了贝塞尔形式的标量作用律,在变分重构层面上独立于微观系统、环境和自由度数目。该定律从相同的采样构型中提供三个输出:HMF自由能差、端点重叠负担和Hessian不确定性估计。由于生物学、化学、物理学和工程学中的许多系统违反了标准Jarzynski恒等式的潜在假设,我们在一个约化维度模型上验证了该框架,该模型包含非刘维尔、相空间压缩斜坡,随后是欠阻尼朗之万弛豫。标准Jarzynski功估计器对该斜坡失效,因为相空间保持被破坏且未包含补偿的雅可比修正,而当前的端点恒等式恢复了精确的HMF自由能差,且变分构造在其局部不确定性内重现了该结果。

英文摘要

We derive exact identities for open systems connecting two equilibrium endpoints without imposing microscopic reversibility, detailed balance (DB), fluctuation-dissipation structure, or local detailed balance (LDB) on the driven dynamics. The identities express the Hamiltonian of mean force (HMF) free energy differences through exponential moments and an explicit chi-squared overlap between the endpoint marginals. In the frozen-coupling regime, the HMF shift reduces to a bare-system increment and admits a trajectory-level heat-work-reference decomposition. The exact relations then reduce the problem to a scalar-action law. A maximum-entropy construction gives a Bessel-form scalar-action law, independent of the microscopic system, environment, and number of degrees of freedom at the level of the variational reconstruction. This law provides three outputs from the same sampled configurations: the HMF free energy difference, the endpoint-overlap burden, and a Hessian uncertainty estimate. Since many systems in biology, chemistry, physics and engineering violate the underlying assumptions of the standard Jarzynski identity, we validate the framework on a reduced-dimensional model with a non-Liouvillian, phase-space-compressing ramp followed by underdamped Langevin relaxation. The standard Jarzynski work estimator fails for this ramp because phase-space preservation is broken and no compensating Jacobian correction is included, whereas the present endpoint identities recover the exact HMF free energy difference, and the variational construction reproduces it within its local uncertainty.

2512.09753 2026-06-18 cond-mat.quant-gas 版本更新 80%

Confinement and finite-range effects in a quasi-two-dimensional gas of fermionic dimers

准二维费米子分子气体中的约束和有限程效应

Giovanni Midei, Jordi Boronat, Grigory E. Astrakharchik

专题命中 物理仿真 :研究准二维费米子分子气体基态性质

AI总结 利用固定节点扩散蒙特卡洛方法研究强相互作用费米气体中紧密束缚分子的基态性质,揭示有限程修正和约束诱导的维度效应,并评估平均场及超越平均场描述的适用范围。

Comments final version, 8 pages, 4 figures

Journal ref Phys. Rev. Research 8, L022051 (2026)

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AI中文摘要

我们研究了存在横向谐振势时超冷双组分费米气体的基态性质,重点关注强相互作用区域,其中费米子对形成紧密束缚的分子。利用固定节点扩散蒙特卡洛方法,我们计算了整个费米系统的状态方程和密度分布,从而能够处理由二聚体内部费米子结构引起的有限程修正的重要性。我们根据准二维约束中的分子玻色气体解释结果,并将其与弱相互作用二维玻色气体的理论预测进行比较,确定了平均场和超越平均场描述的适用范围。我们还开发了横向密度分布的解析理论,捕捉其随相互作用强度增加而展宽的现象。这项工作为强束缚费米子二聚体的有效玻色子描述提供了基准,并为约束诱导的维度效应提供了新的见解。

英文摘要

We investigate the ground-state properties of ultracold two-component Fermi gases in the presence of a transverse harmonic potential, focusing on the strongly interacting regime in which pairs of fermions form tightly bound molecules. Using the fixed-node diffusion Monte Carlo method, we calculate the equation of state and density profiles for the full fermionic system, which allows us to address the importance of finite-range corrections arising from the internal fermionic structure of the dimers. We interpret the results in terms of a molecular Bose gas in quasi-two-dimensional confinement and compare them with theoretical predictions for a weakly interacting two-dimensional Bose gas, identifying the range of validity of mean-field and beyond-mean-field descriptions. We also develop an analytical theory for the transverse density profile, capturing its broadening with increasing interaction strength. This work provides a benchmark for an effective bosonic description of strongly bound fermionic dimers and offers new insights into confinement-induced dimensional effects.

2511.14679 2026-06-18 cond-mat.stat-mech 版本更新 80%

Compensating random transition-detection blackouts in Markov networks

补偿马尔可夫网络中随机跃迁检测黑障

Alexander M. Maier, Benjamin Häsler, Udo Seifert

专题命中 物理仿真 :补偿马尔可夫网络中随机跃迁检测黑障,属于统计物理。

AI总结 针对马尔可夫网络中未知频率的测量黑障问题,提出通过将黑障归因于连接状态的第二通道,从短时等待时间分布确定黑障频率和真实跃迁率,后处理轨迹数据恢复熵产生下界。

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AI中文摘要

在马尔可夫网络中,未知频率的测量黑障会破坏观测,使得热力学量无法可靠推断。特别是,观测到的流既不能区分平衡与非平衡,也不能用于现有的熵产生估计器。我们消除这些影响的策略基于将黑障形式归因于连接状态的第二通道。黑障的未知频率和真实底层跃迁率可以从观测到的等待时间分布的短时极限中确定。对观测轨迹数据的后处理产生一个虚拟有效动力学,从中可以完全恢复基于热力学不确定关系的熵产生下界。此外,后处理数据可用于基于等待时间的估计器。关键的是,我们的策略不要求黑障在时间反演下均匀或对称发生。

英文摘要

In Markov networks, measurement blackouts with unknown frequency compromise observations such that thermodynamic quantities can no longer be inferred reliably. In particular, the observed currents neither discern equilibrium from non-equilibrium nor can they be used in extant estimators of entropy production. Our strategy to eliminate these effects is based on formally attributing the blackouts to a second channel connecting states. The unknown frequency of blackouts and the true underlying transition rates can be determined from the short-time limit of observed waiting-time distributions. A post-modification of observed trajectory data yields a virtual effective dynamics from which the lower bound on entropy production based on thermodynamic uncertainty relations can be recovered fully. Moreover, the post-processed data can be used in waiting-time based estimators. Crucially, our strategy does not require the blackouts to occur homogeneously or symmetrically under time-reversal.

2511.03959 2026-06-18 gr-qc math-ph math.MP 版本更新 80%

Apparent horizon as a membrane

视界作为膜

Daniel R. Terno

专题命中 物理仿真 :构建物理黑洞的近似近视界度量,属于广义相对论。

AI总结 本文构建了物理黑洞的近似近视界度量,通过膜范式得到红移、固有加速度和外曲率的闭式表达式,并利用衔接条件赋予二维粘性流体应力张量,揭示了Rindler与近视界几何的关系。

Comments Published version

Journal ref Phys. Rev. D 113, 124019 (2026)

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AI中文摘要

对于远距离观测者而言,在有限时间内形成被困时空域的要求在逻辑上是可能的,有时也是不可避免的,但其后果尚未完全理解。在球对称情况下,这些物理黑洞的近视界几何的刻画是完整的,并显示出与永恒黑洞的显著差异。这些差异是否会导致可观测的特征仍不清楚。我们构建了一个近似的近视界度量,它概括了这些差异并适用于建模。物理黑洞的类时视界为一致的膜描述提供了自然表面:我们得到了红移、固有加速度和外曲率的闭式表达式,并通过衔接条件赋予二维粘性流体应力张量。这些结果也为Rindler几何与近视界几何之间的关系提供了额外的视角。在表面引力的动力学推广中,只有一部分适用于这些模型。我们完成了它们的分析,并直接从膜加速度恢复了表面引力的直观定义——近视界观测者参考系中的加速度,红移到无穷远。

英文摘要

The requirement that a trapped spacetime domain forms in finite time for distant observers is logically possible and sometimes unavoidable, but its consequences are not yet fully understood. In spherical symmetry, the characterization of the near-horizon geometry of these physical black holes is complete and shows marked differences from their eternal counterparts. Whether these differences lead to observable signatures remains unclear. We construct an approximate near-horizon metric that encapsulates them and is suitable for modeling. The timelike apparent horizon of physical black holes provides a natural surface for a consistent membrane description: we obtain closed-form expressions for the redshift, proper acceleration, and extrinsic curvature, and assign a two-dimensional viscous-fluid stress tensor via junction conditions. These results also provide an additional perspective on the relation between Rindler and near-horizon geometries. Among dynamical generalizations of surface gravity, only a subset applies to these models. We complete their analysis and recover the intuitive definition of surface gravity -- the acceleration in the frame of a near-horizon observer, redshifted to infinity -- directly from the membrane acceleration.

2511.03468 2026-06-18 physics.optics 版本更新 80%

Resonant states reveal strong light-matter coupling in nanophotonic cavities

共振态揭示纳米光子腔中的强光-物质耦合

Jan David Fischbach, Sergei Gladyshev, Adrià Canós Valero, Markus Nyman, Thomas Weiss, Carsten Rockstuhl

专题命中 物理仿真 :通过共振态研究纳米光子腔中的强光-物质耦合,属于光学。

AI总结 通过复频率平面追踪共振态轨迹,提出基于共振态框架明确区分弱耦合与强耦合,并推导有效哈密顿量揭示耦合率与频率偏移。

Journal ref Laser and Photonics Reviews (2026): e03157

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AI中文摘要

光子共振能够控制光-物质相互作用,但许多关键现象仅出现在强耦合区域,其中光和物质激发完全杂化。为了区分弱耦合和强耦合,通常研究混合系统的实频率谱。然而,这些谱仅提供对潜在共振动力学的间接估计,因为共振位于复频率处。为了克服这一矛盾,我们证明光子共振态提供了一个明确区分弱耦合和强耦合的框架。通过改变谐振器几何结构,在复平面上追踪共振态,它们的轨迹在强耦合开始时发生质变。共振态在复频率平面上不再仅以微扰相互作用相互通过,而是交换位置。假设单个主导光子共振,我们推导出一个有效哈密顿量,该哈密顿量捕获与多个材料共振的相互作用,包括从重叠积分直接获得耦合率。我们的分析表明,与通常使用的多数耦合振荡器模型不同,杂化不仅引入非对角耦合,还移动了光子模式的裸本征频率。我们将该方法应用于填充分子材料的平面和球形银谐振器,该材料的性质通过量子化学模拟提取。

英文摘要

Photonic resonances enable control over light-matter interactions, but many key phenomena only emerge in the strong-coupling regime where light and matter excitations fully hybridize. To distinguish between weak and strong coupling, one conventionally studies real-frequency spectra of the hybrid system. However, these spectra only provide indirect estimates of the underlying resonant dynamics, as the resonances reside at complex frequencies. To overcome this contradiction, we demonstrate that photonic resonant states provide a framework for unambiguously distinguishing between weak and strong coupling. Upon tracing the resonant states through the complex plane while changing the resonator geometry, their trajectories undergo a qualitative change at the onset of strong coupling. Instead of passing each other in the complex frequency plane with only perturbative interactions, the resonant states swap positions. Assuming a single dominant photonic resonance, we derive an effective Hamiltonian that captures the interaction with multiple material resonances, including direct access to coupling rates from overlap-integrals. Our analysis reveals that, unlike most coupled-oscillator models commonly employed, hybridization not only introduces off-diagonal coupling but also shifts the bare eigenfrequency of the photonic mode. We apply our approach to planar and spherical silver resonators filled with a molecular material whose properties were extracted from quantum-chemical simulations.

2606.02422 2026-06-18 cond-mat.str-el cond-mat.mtrl-sci 版本更新 75%

Suppression of p-Wave Altermagnetism by Localized 4f Electrons in CeNiAsO

局域4f电子抑制CeNiAsO中的p波交变磁性

Jiuxiang Zhang, Yueyang Sun, Honglin Zhou, Jumin Shi, Di Wu, Hongze Gu, Wenjin Mao, Hengrui Dong, Yu Xu, Yinghao Li, Ziling Cao, Taimin Miao, Bo Liang, Neng Cai, Wenpei Zhu, Mingkai Xu, Jiaqi Chen, Chunhong Deng, Bo Liu, Xun Ma, Zhengtai Liu, Mao Ye, Shenjin Zhang, Zhimin Wang, Fengfeng Zhang, Feng Yang, Qinjun Peng, Zuyan Xu, Guodong Liu, Xintong Li, Hanqing Mao, Shiliang Li, Hongming Weng, Lin Zhao, X. J. Zhou

专题命中 物理仿真 :交变磁性研究,凝聚态物理

AI总结 通过高分辨角分辨光电子能谱和第一性原理计算,发现CeNiAsO中局域化的4f电子将p波交换劈裂压低至实验分辨率以下,揭示了强关联f电子体系中p波磁性的新极限。

Comments 22 pages, 4 figures; Revised version corresponding to the journal-submitted manuscript; expanded ARPES analysis and revised discussion

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AI中文摘要

交变磁性具有动量依赖的自旋劈裂和零净磁化,迄今主要在半弱或中等关联的d电子体系中研究。这种对称性允许的能带劈裂如何在重费米子材料中表现(其中磁交换与近藤关联竞争)仍不清楚。这里我们使用高分辨角分辨光电子能谱研究CeNiAsO,一种p波交变磁性的重费米子候选材料。尽管宏观特征与提出的p波磁有序一致,但我们发现跨越奈尔转变时,Ni 3d导带附近没有可分辨的费米能级p波交换劈裂。费米面映射和轨道分辨ARPES识别出低能电子结构主要由Ni 3d能带主导,而共振光电子能谱显示Ce 4f态保持高度局域化,残留c-f杂化。第一性原理计算进一步表明,未修正的巡游4f描述产生色散的Ce 4f能带和额外的费米面口袋,这些在实验中缺失,从而高估了低能c-f杂化和转移到Ni 3d能带的交换劈裂。当通过DFT+U纳入局域Ce 4f特征时,实验费米面拓扑得以恢复,Ni 3d衍生能带上的残余p波劈裂降至仅几毫电子伏,低于有效实验分辨率。这些结果将CeNiAsO识别为p波磁性的强关联f电子极限,其中局域4f电子抑制了弱关联图像预期的可观测单粒子能带劈裂特征。

英文摘要

Altermagnetism, characterized by momentum-dependent spin splitting and zero net magnetization, has so far been explored mainly in weakly or moderately correlated d-electron systems. How symmetry-allowed altermagnetic band splitting manifests in heavy-fermion materials, where magnetic exchange competes with Kondo correlations, remains unclear. Here we use high-resolution angle-resolved photoemission spectroscopy (ARPES) to investigate CeNiAsO, a Kondo-lattice system that was predicted to be a candidate for p-wave altermagnetism. Fermi surface mapping and polarization-dependent ARPES show that the experimentally observed itinerant bands are mainly derived from Ni 3d orbitals, while resonant photoemission reveals that the Ce 4f states remain predominantly localized with residual c-f hybridization. Ultra-low-temperature measurements reveal no resolvable near-Fermi-level p-wave-like exchange splitting on the Ni 3d-derived conduction bands across the successive antiferromagnetic transitions. These experimental observations cannot be captured by an itinerant-4f band-structure description, which predicts a sizable p-wave splitting in the itinerant bands. When the localized Ce 4f character is incorporated, our band structure calculations indicate that the itinerant Ce 4f band weight is shifted away from the Fermi level and the p-wave-like splitting on the Ni 3d-derived bands is reduced to the few-meV scale. These results establish CeNiAsO as a strongly correlated f-electron setting in which the magnetic symmetry allows p-wave-like band splitting, but localized 4f electrons strongly suppress its observable itinerant single-particle signature.

2. 气象气候 2 篇

2605.13566 2026-06-18 cs.LG 版本更新 80%

Spatiotemporal downscaling and nowcasting of urban land surface temperatures with deep neural networks

基于深度神经网络的城市地表温度时空下垫面精细化与现在预报

Solomiia Kurchaba, Angela Meyer

发表机构 * Department of Geoscience and Remote Sensing(地质科学与遥感系) Delft University of Technology(代尔夫特理工大学) School of Engineering and Computer Science(工程与计算机科学学院) Bern University of Applied Sciences(伯恩应用科学大学)

专题命中 气象气候 :利用深度神经网络实现城市地表温度高时空分辨率估计与预报。

AI总结 本文提出利用深度神经网络结合静止和极轨卫星数据,实现高时空分辨率的城市地表温度场估计与现在预报,提升城市气候与生态研究的精度与时效性。

Comments Paper after publication in IEEE Access

Journal ref IEEE Access, vol. 14, pp. 85134-85151, 2026

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AI中文摘要

地表温度(LST)是多种应用的关键变量,如城市气候和生态研究。然而,现有卫星衍生的LST产品提供的是高空间或高时间分辨率,导致两者之间存在根本性权衡。为解决这一权衡,我们结合静止和极轨卫星的观测数据,提供高空间和高时间分辨率(1公里,15分钟间隔)的LST场。我们展示了其在日内LST预报中的应用。为了估计高时空分辨率的LST场,训练了一个U-Net模型,将SEVIRI/MSG(3公里,15分钟分辨率)的LST场映射到Terra/Aqua MODIS(1公里,每天4次过境)的LST场,二者在空间和时间上同步。所提出的模型已在欧洲大都市的LST上进行训练,人口超过100万,且在留出测试集上达到RMSE=1.92°C和接近零偏移MVE=0.01°C。作为第二步,我们提出基于ConvLSTM架构的LST现在预报模型,训练数据为下缩的LST场,预测时间跨度为15至75分钟。该现在预报模型优于持续性和气候滚动中位数基准,对于所考虑的预测时间,RMSE为0.57至1.15°C,偏移范围从-0.1到0.14°C。此外,与独立MODIS过境的额外验证确认了鲁棒性能。我们的高时空分辨率LST预报模型可直接应用于基于卫星的LST监测操作。

英文摘要

Land Surface Temperature (LST) is a key variable for various applications, such as urban climate and ecology studies. Yet, existing satellite-derived LST products provide either high spatial or high temporal resolution, resulting in a fundamental trade-off between the two. To address this trade-off, we combine observations from a geostationary and a polar orbiting satellite and provide LST fields at high spatial and high temporal resolution (1 km at 15-min intervals). We demonstrate their application for intraday forecasting of LSTs. To estimate LST fields at high spatiotemporal resolution, a U-Net model is trained to map LST fields from SEVIRI/MSG (3 km and 15 min resolution) to LST fields from Terra/Aqua MODIS (1 km, 4 overpasses per day) that are collocated in space and time. The presented model has been trained on LSTs across large European cities with a population exceeding 1 million inhabitants, and achieves an RMSE = $1.92$°C and near-zero bias MBE = $0.01$°C on the hold-out test set. As a second step, we present an LST nowcasting model based on ConvLSTM architecture, trained across downscaled LST fields with forecast lead times of 15 to 75 minutes. The nowcasting model outperforms a persistence and a Climatological Rolling Median benchmarks, with RMSEs of $0.57$ to $1.15$°C for the considered lead times and biases ranging from $-0.1$ to $0.14$°C. An additional validation conducted against independent MODIS overpasses confirms robust performance. Our LST forecast model at high spatiotemporal resolution is directly applicable to operational satellite-based LST monitoring.

2508.02400 2026-06-18 q-bio.QM 版本更新 80%

Assimilation of machine learning-predicted nitrate to improve the quality of phytoplankton forecasting in the shelf sea environment

同化机器学习预测的硝酸盐以提高陆架海环境中浮游植物预报的质量

Deep S Banerjee, Jozef Skakala, David Ford

专题命中 气象气候 :同化机器学习预测的硝酸盐改进浮游植物预报,涉及海洋环境。

AI总结 本研究通过同化神经网络预测的表层硝酸盐浓度,显著提升了西北欧陆架海域浮游植物短期(1-5天)动力模型预报的准确性,最高改进达30%。

Comments 23 pages, 7 figures, v2 - published version

Journal ref Q.J.R.Meteorol.Soc. 152 (2026),

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AI中文摘要

我们证明,同化神经网络(NN)预测的表层硝酸盐可显著改善西北欧陆架(NWES)海域浮游植物短期(1-5天)动力模型预报。我们表明,在当前英国气象局NWES业务系统中仅同化海洋水色叶绿素-$a$会导致春季水华后表层硝酸盐浓度过高,这是晚春和夏季NWES浮游植物预报中一些已知快速增长偏差的主要原因。同化硝酸盐观测数据可能有助于解决这一问题,但NWES硝酸盐数据通常不足以有效同化。因此,我们使用了一个最近开发并验证的神经网络(NN)模型,该模型从一系列可观测变量预测表层硝酸盐浓度,并将NN预测的硝酸盐同化到英国气象局NWES业务预报系统的研发版本中。由于硝酸盐同化,浮游植物5天预报技能提高了30%。我们表明,尽管通过使用NN模型预测的每周硝酸盐气候学数据可以实现大部分改进,但使用流依赖的硝酸盐数据具有明显优势。我们讨论了这一改进对一系列其他富营养化指标(如溶解无机磷和海底氧)的影响。我们认为,在近实时NWES业务预报系统中,将这种方法升级为完全混合机器学习-数据同化是可行的。

英文摘要

We demonstrate that assimilating Neural Network (NN)-predicted surface nitrate leads to a major improvement in phytoplankton short-range (1-5 day) dynamical model forecasts for the North-West European Shelf (NWES) seas. We show that assimilation of only ocean color chlorophyll-$a$ in the current Met Office NWES operational system can lead to excess surface nitrate concentrations in the post-Spring bloom period and these are a major reason behind some known, fast-growing biases in NWES phytoplankton forecasts during late Spring and Summer. Assimilating observations of nitrate would potentially help address this, but NWES nitrate data are typically not available in sufficient abundance to be effectively assimilated. We have therefore used a recently developed and validated neural network (NN) model predicting surface nitrate concentrations from a range of observable variables and assimilated the NN-predicted nitrate within a research and development version of the Met Office's NWES operational forecasting system. As a result of nitrate assimilation the phytoplankton 5-day forecast skill improves by up to 30%. We show that although much of this improvement can be achieved by using a weekly nitrate climatology predicted by the NN model, there is a clear advantage in using flow-dependent nitrate data. We discuss the impacts of this improvement on a range of additional eutrophication indicators, such as dissolved inorganic phosphorus and sea bottom oxygen. We argue that it should be feasible to upgrade this approach to a fully hybrid machine learning - data assimilation within the near-real time NWES operational forecasting system.

3. 其他科学智能 3 篇

2604.04089 2026-06-18 physics.comp-ph cond-mat.str-el cs.AI cs.HC 版本更新 80%

From Paper to Program: Externalizing and Diagnosing Knowledge Bottlenecks in AI-Assisted Quantum Many-Body Code Generation

从论文到程序:AI辅助量子多体代码生成中的知识外化

Yi Zhou

专题命中 其他科学智能 :AI辅助量子多体代码生成,属于科学智能

AI总结 针对AI直接翻译论文为代码时因隐含约定导致失败的问题,提出知识外化方法,通过多阶段人机协作流程将隐式假设显式化,在DMRG和Pfaffian-MPS任务上验证了有效性。

Comments Core thesis upgraded

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AI中文摘要

大型语言模型可以编写科学代码,但当正确性依赖于文献中的默认约定时,直接的论文到程序翻译仍然脆弱。我们将这一瓶颈识别为\textbf{知识外化}:在实现之前将隐式计算假设——索引约定、规范选择、费米子符号、收缩顺序和内存约束——转换为明确的技术规范。我们评估了一个多阶段、人在回路的工作流程,该流程在理论提取和代码生成之间插入这样的规范,并带有验证和停止门。该工作流程在两个算法上不同的量子多体任务上进行了测试:基于变分扫描的密度矩阵重整化群(DMRG)来自教学综述,以及将Hartree-Fock-Bogoliubov态构造性地转换为矩阵乘积态的Pfaffian方法,来自Jin等人五页的信件,Phys. Rev. B 105, L081101 (2022),该代码未公开。对于DMRG,在$4\ imes4$网格中,所有16个规范引导的模型配对都满足物理验证标准,而直接尝试为6/13。散文规范消融实验表明,外化的内容(而非LaTeX格式)是基本要素。对于Pfaffian-MPS,该工作流程在26次存档尝试中成功11次,而直接提示产生零次审计通过。跨规范转移是不对称的:由GPT~5.5实现的非GPT规范通过4/4,而由较弱模型实现的GPT~5.5规范失败4/4,表明存在残留的实现模型瓶颈。由此产生的\textit{论文到程序多体}技能为AI辅助实现多体算法以及诊断外化成功或失败提供了可审计的协议。

英文摘要

Large language models can write scientific code, but direct paper-to-program translation remains fragile when correctness depends on tacit conventions rather than explicit equations. We frame this as a \textbf{knowledge-externalization} problem: index choices, gauges, fermionic signs, contraction order, validation gates, and scaling constraints must be made explicit before code generation. We evaluate a multi-stage, human-in-the-loop workflow on two quantum many-body tasks. DMRG from Schollwock's pedagogical review serves as calibration: specification-guided implementations pass in all 16 model pairings, compared with 6/13 direct attempts, and a prose-specification ablation shows that externalized content, not \LaTeX{} form, is the active ingredient. Pfaffian conversion of HFB states to MPS from the five-page Letter by Jin et al. serves as the stress test: no public implementation is available, and success depends on tacit sign, gauge, ordering, and scalability conventions. Here the workflow yields 11/26 audited passes, while direct prompting yields none. Cross-specification transfer is asymmetric: non-GPT specifications implemented by GPT~5.5 pass 4/4, whereas GPT~5.5 specifications implemented by weaker models fail 4/4. The contrast supports a two-bottleneck picture. Externalization resolves the first bottleneck -- paper-to-code ambiguity -- well enough to make DMRG reproducible and Pfaffian-MPS auditable. The remaining failures expose a second bottleneck in implementation-model capability. Iterative meta-specification moves this boundary but does not eliminate it. The resulting \emph{Paper-to-Program Many-Body} skill is both a reusable implementation protocol and a diagnostic instrument for AI-assisted many-body programming.

2601.15430 2026-06-18 math.DG math.AG math.RT 版本更新 80%

The Hirzebruch quadratic form of a hyperplane arrangement and flat logarithmic connections

超平面配置的Hirzebruch二次型与平坦对数联络

Martin de Borbon, Dmitri Panov

专题命中 其他科学智能 :研究超平面配置的Hirzebruch二次型与对数联络

AI总结 本文证明复超平面配置的Hirzebruch二次型在稳定权集上非正,并识别出零集为特殊类型的平坦对数联络,证明使用了Kempf-Ness和框架势不等式。

Comments 12 pages

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AI中文摘要

我们证明复超平面配置的Hirzebruch二次型在稳定权集上是非正的,并将该集合中的零轨迹识别为一种特殊类型的平坦对数联络。证明使用了Kempf-Ness和框架势不等式。

英文摘要

We prove that the Hirzebruch quadratic form of a complex hyperplane arrangement is non-positive on the set of stable weights, and we identify the zero locus within this set with flat logarithmic connections of a distinguished type. The proof uses Kempf--Ness and the frame-potential inequality.

2510.12614 2026-06-18 physics.soc-ph cond-mat.stat-mech nlin.AO q-bio.PE 版本更新 80%

Modeling Epidemics on Multiplex Networks: Epidemic Threshold and Basic Reproduction Number

多重网络上的流行病建模:流行阈值与基本再生数

Eric Alejandro Rozan, Mario Ignacio Simoy, Sebastian Bouzat, Marcelo Nestor Kuperman

专题命中 其他科学智能 :流行病建模,属于科学智能

AI总结 针对多重网络提出基本再生数R0的解析表达式,基于度均值场SIR模型和下一代矩阵方法,并通过数值模拟和随机仿真验证其作为流行阈值的作用。

Comments 22 pages, 7 figures

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AI中文摘要

准确的流行病预测需要考虑到真实社交互动的分层和异质性。基于同质混合或单层接触结构模型计算的基本再生数$\mathcal R_0$在复杂社会系统中的适用性有限。在此,我们推导了多重网络背景下$\mathcal R_0$的表达式,从而能够分析跨多个社会层的疾病传播。我们将单层复杂网络的基于度的平均场(DBMF)SIR模型推广到多重设置,其中每一层由其自身的度分布和感染率刻画。利用下一代矩阵方法,我们推导出基本再生数$\mathcal R_0$的解析表达式。多重DBMF方程的数值积分表明,$\mathcal R_0=1$标志着流行阈值,并如预期那样控制着关键爆发指标的行为。除了$\mathcal R_0$的精确表达式外,我们还引入了一个近似值$\tau$,它更易于计算,并且在系统的流行病学和拓扑参数方面具有更清晰的解释。基于随机智能体的模拟支持了这些发现,表明$\tau$与爆发早期阶段产生的平均继发感染数量之间存在直接对应关系,这与$\mathcal R_0$的流行病学解释一致。这项工作为分层接触结构提供了$\mathcal R_0$的稳健推广,为流行病预测和干预策略设计提供了更现实的基础。

英文摘要

Accurate epidemic forecasting requires models that account for the layered and heterogeneous nature of real social interactions. The basic reproduction number $\mathcal R_0$, as calculated from models that assume homogeneous mixing or single-layer contact structures, has limited applicability to complex social systems. Here, we derive an expression for $\mathcal R_0$ in the context of multiplex networks, enabling the analysis of disease transmission across multiple social layers. We adapt the Degree-Based Mean-Field (DBMF) SIR model for single-layer complex networks to the multiplex setting, where each layer is characterized by its own degree distribution and infection rate. Using the Next Generation Matrix method, we derive an analytical expression for the basic reproduction number $\mathcal R_0$. Numerical integration of the multiplex DBMF equations shows that $\mathcal R_0=1$ marks the epidemic threshold and governs the behavior of key outbreak indicators as expected. In addition to the exact expression for $\mathcal R_0$, we introduce an approximation, denoted by $τ$, which is simpler to compute and admits a more transparent interpretation in terms of the epidemiological and topological parameters of the system. Stochastic agent-based simulations support these findings, demonstrating a direct correspondence between $τ$ and the average number of secondary infections generated during the early stages of an outbreak, consistent with the epidemiological interpretation of $\mathcal R_0$. This work provides a robust generalization of $\mathcal R_0$ for layered contact structures, offering a more realistic basis for epidemic forecasting and the design of intervention strategies.

4. 材料化学 4 篇

2601.07810 2026-06-18 cond-mat.str-el cond-mat.mtrl-sci 版本更新 80%

Ising Supercriticality and Universal Magnetocalorics in Spiral Antiferromagnet Nd$_3$BWO$_9$

螺旋反铁磁体Nd$_3$BWO$_9$中的伊辛超临界性与通用磁热效应

Xinyang Liu, Enze Lv, Xueling Cui, Han Ge, Fangyuan Song, Zhaoming Tian, Gang Su, Kan Zhao, Junsen Xiang, Peijie Sun, Wei Li

专题命中 材料化学 :研究反铁磁体磁热效应,属于材料化学

AI总结 本研究在高度受挫的螺旋反铁磁体Nd$_3$BWO$_9$中发现了伊辛超临界行为,并通过磁热测量揭示了临界端点附近的通用标度律,实现了高效的绝热退磁冷却。

Comments 5 pages, 4 figures

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AI中文摘要

液-气系统的压力-温度相图与铁磁体的场-温度相图之间的著名类比,长期以来一直是理解相变和临界现象普适性的基石。在这里,我们将这一类比扩展到高度受挫的反铁磁体——具有kagome层的螺旋伊辛化合物Nd$_3$BWO$_9$。在其相图中,我们识别出一条亚磁转变线,其临界端点(CEP)位于$\mu_0H_{\mathrm{c}} \simeq 1.04$ T和$T_{\mathrm{c}} \simeq 0.3$ K。在CEP之上,出现了一个伊辛超临界区域,其交叉线遵循通用标度律,这一点通过比热、磁化率和磁热测量得到证实。值得注意的是,我们在新兴的CEP附近观察到高度敏感的磁冷却,其特征是发散的磁Grüneisen比率$\Gamma_H \propto 1/t^{\beta+\gamma-1}$,其中$\beta + \gamma \simeq 1.563$是3D伊辛普适类的临界指数之和,$t \equiv (T-T_{\rm c})/T_{\rm c}$是约化温度。从2 K和4 T开始的绝热退磁,通过结合超临界和拓扑冷却的自级联过程,达到195 mK的最低温度。我们的发现为研究受挫稀土化合物RE$_3$BWO$_9$以及更广泛的伊辛各向异性反铁磁体(如自旋冰)中的超临界现象和磁制冷开辟了新途径。

英文摘要

The celebrated analogy between the pressure-temperature phase diagram of a liquid-gas system and the field-temperature phase diagram of a ferromagnet has long been a cornerstone for understanding universality of phase transitions and critical phenomena. Here we extend this analogy to a highly frustrated antiferromagnet, the spiral Ising compound Nd$_3$BWO$_9$ with kagome layers. In its phase diagram, we identify a metamagnetic transition line with a critical endpoint (CEP) located at $μ_0H_{\mathrm{c}} \simeq 1.04$ T and $T_{\mathrm{c}} \simeq 0.3$ K. Above the CEP, an Ising supercritical regime emerges with crossover lines that follow a universal scaling law, as evidenced by the specific heat, magnetic susceptibility, and magnetocaloric measurements. Remarkably, we observe highly sensitive magnetic cooling near the emergent CEP, characterized by a divergent magnetic Grüneisen ratio $Γ_H \propto 1/t^{β+γ-1}$, with $β+ γ\simeq 1.563$ the sum of critical exponents of the 3D Ising universality class and $t \equiv (T-T_{\rm c})/T_{\rm c}$ the reduced temperature. Adiabatic demagnetization from 2 K and 4 T reaches a minimum temperature of 195 mK, via a self-cascading process that combines supercritical and topological cooling. Our findings open a new avenue for studying supercritical phenomena and magnetic refrigeration with the frustrated rare-earth compounds RE$_3$BWO$_9$ and, more broadly, in Ising-anisotropic antiferromagnets such as spin ices.

2603.10159 2026-06-18 cond-mat.mtrl-sci 版本更新 80%

Bias in Universal Machine-Learned Interatomic Potentials and its Effects on Fine-Tuning

通用机器学习原子间势中的偏差及其对微调的影响

Nicolas Wong, Julia H. Yang

专题命中 材料化学 :机器学习原子间势的偏差与微调

AI总结 研究通用机器学习原子间势在微调中的偏差问题,提出周期性微调方法以生成更通用准确的模型,并通过主成分空间和Q残差分析量化外推不确定性。

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AI中文摘要

通用机器学习原子间势(uMLIPs)因其在元素周期表中的可迁移性而受到越来越多的关注,在Matbench Discovery测试集上显示约0.6 kcal/mol的误差。然而,我们表明,要在域外任务上获得更准确的预测,需要微调。此外,我们通过检查两种数据生成方法:并行从多个MD轨迹生成(称为朴素微调)和从单个MD轨迹在设定间隔后微调(称为周期性微调),研究了分子动力学(MD)中模型偏差的存在和影响。我们的结果发现,朴素微调生成的受限数据集无法代表MD模拟,因此下游微调模型在外推时失败。相比之下,周期性微调产生的模型更具泛化性和准确性,产生低误差动力学。这些发现表明了uMLIP偏差在微调中的作用,并强调了多个微调步骤的必要性。最后,我们将非物理行为与主成分空间联系起来,并通过Q残差分析量化外推,这对于作为更大模拟中认知不确定性的代理是有用的。

英文摘要

Universal machine learned interatomic potentials (uMLIPs) embody a growing area of interest due to their transferability across the periodic table, displaying an error of about 0.6 kcal/mol against the Matbench Discovery test set. However, we show that achieving more accurate predictions on out-of-domain tasks requires fine-tuning. Additionally, we investigate the existence and influence of model biases in molecular dynamics (MD) by examining two approaches for data generation: from multiple MD trajectories in parallel, which we call naive fine-tuning, and from a single MD trajectory with fine-tuning after set intervals, which we call periodic fine-tuning. Our results find that naive fine-tuning generates constrained datasets that fail to represent MD simulations, and thus downstream fine-tuned models fail during extrapolation. In contrast, periodic fine-tuning yields models which are more generalizable and accurate, producing low-error dynamics. These findings indicate the role of uMLIP bias in fine-tuning, and highlights the need for multiple fine-tuning steps. Lastly, we relate unphysical behavior to principal component space, and quantify extrapolations through Q-residual analysis, which are useful as a proxy for epistemic uncertainty for larger simulations.

2601.07755 2026-06-18 cond-mat.mtrl-sci 版本更新 80%

Resolving the energy alignment between methylammonium lead iodide and C60: an in-situ photoelectron spectroscopy study

解决甲基铵铅碘与C60之间的能量对齐:一项原位光电子能谱研究

Alberto García-Fernández, Karen Radetzky, Stefania Riva, Birgit Kammlander, Brian Rydgren, Evelyn Johannesson, Rahul Mahavir Varma, Håkan Rensmo, Ute B. Cappel

专题命中 材料化学 :研究钙钛矿与C60界面能量对齐

AI总结 通过原位光电子能谱研究MAPbI3单晶上C60的能量对齐,发现界面化学稳定但C60向下偏移不利于电荷提取,偏移量随表面变化,并测得5单层以上时HOMO-价带偏移为0.52 eV。

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AI中文摘要

理解和控制铅卤钙钛矿与电子传输层界面的能级对齐对于优化钙钛矿基器件(如太阳能电池)至关重要。在本工作中,我们通过光电子能谱在多次重复实验中研究了原位解理的MAPbI3单晶上C60的能级对齐,旨在解决早期研究中报告的不一致性。我们的结果表明,两种材料在界面形成时保持化学稳定,这与金属蒸发到钙钛矿表面时通常观察到的强烈反应形成对比。通过详细分析Pb 4f和C 1s结合能,我们确定C60始终表现出向MAPbI3的向下能量偏移,这不利于有效的电荷提取。然而,该偏移的大小在不同样品位置之间变化,突显出样品表面的微小变化可能导致能量对齐的显著差异。在超过5个单层的较高C60覆盖度下,获得了恒定的0.52 eV的HOMO-价带偏移。这些发现强调了表面化学对界面能量学的决定性作用,解释了钙钛矿器件性能的可变性,并表明需要控制和准确测量表面性质。此外,观察到的能量对齐可以解释为什么需要进一步通过电荷阻挡层或表面钝化进行界面修饰以实现优化的器件效率。

英文摘要

Understanding and controlling the energy level alignment at interfaces between lead halide perovskites and electron transport layers is crucial for optimizing perovskite-based devices such as solar cells. In this work, we investigated the energy level alignment of C60 on in-situ cleaved MAPbI3 single crystals in multiple repeat experiments using photoelectron spectroscopy aiming to resolve inconsistencies reported in earlier studies. Our results show that both materials remain chemically stable upon interface formation, in contrast to the strong reactions typically seen when metals are evaporated on perovskite surfaces. By analyzing the Pb 4f and C 1s binding energies in detail, we determined that C60 consistently exhibits a downward energy shift toward MAPbI3, which works against efficient charge extraction. The magnitude of this shift, however, varies between different sample positions, highlighting that small variations in sample surfaces can lead to significant differences in energetic alignment. At higher C60 coverages of more than 5 monolayers, a constant HOMO-valence band offset of 0.52 eV was obtained. These findings underscore the decisive role of surface chemistry on interfacial energetics, explain performance variability in perovskite devices, and demonstrate the need to control and accurately measure surface properties. Furthermore, the observed energetic alignment can explain why further interface modification by charge blocking layers or surface passivation is needed for optimized device efficiencies.

2510.04700 2026-06-18 cond-mat.str-el cond-mat.mes-hall cond-mat.supr-con 版本更新 80%

Repulsive-Interaction-Driven Topological Superconductivity in a Landau Level Coupled to an $s$-Wave Superconductor

朗道能级耦合到$s$-波超导体中的排斥相互作用驱动的拓扑超导性

Koji Kudo, Ryota Nakai, Hiroki Isobe, J. K. Jain, Kentaro Nomura

专题命中 材料化学 :拓扑超导性研究,凝聚态物理

AI总结 通过精确对角化,证明在朗道能级半填充时,电子间的排斥相互作用可诱导拓扑超导性,提出复合费米液体邻近耦合到$s$-波超导体的原理。

Comments 16 pages, 9 figures

Journal ref Phys. Rev. Lett. 136, 246601 (2026)

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AI中文摘要

非相互作用电子的二维拓扑非平庸态(例如三维拓扑绝缘体的表面态)在邻近耦合到普通$s$-波超导体时,预计可实现拓扑超导体。相反,部分占据朗道能级的非相互作用电子,在Rashba自旋轨道耦合解除自旋简并的情况下,在存在传统Abrikosov涡旋晶格时,类似的邻近耦合无法产生拓扑超导性。我们通过精确对角化证明,在该模型中引入电子间的排斥相互作用,在半填充朗道能级下,对于一定参数范围,可诱导拓扑超导性。这似乎相当令人惊讶,因为排斥相互作用预期会抑制而非促进配对,但提出了实现拓扑超导性的一个有吸引力的原理:将复合费米液体邻近耦合到普通$s$-波超导体。

英文摘要

A two-dimensional topologically nontrivial state of noninteracting electrons, such as the surface state of a three-dimensional topological insulator, is predicted to realize a topological superconductor when proximity-coupled to an ordinary $s$-wave superconductor. In contrast, noninteracting electrons partially occupying a Landau level, with Rashba spin-orbit coupling that lifts the spin degeneracy, fail to develop topological superconductivity under similar proximity coupling in the presence of the conventional Abrikosov vortex lattice. We demonstrate, through exact diagonalization, that introducing in this model a repulsive interaction between electrons induces topological superconductivity at half-filled Landau level for a range of parameters. This appears rather surprising because a repulsive interaction is expected to inhibit, not promote, pairing, but suggests an appealing principle for realizing topological superconductivity: proximity-coupling a composite Fermi liquid to an ordinary $s$-wave superconductor.

5. 蛋白质与生物分子 1 篇

2603.27465 2026-06-18 q-bio.GN 版本更新 80%

Poisoning the Genome: Targeted Backdoor Attacks on DNA Foundation Models

基因组投毒:针对DNA基础模型的目标后门攻击

Charalampos Koilakos, Ioannis Mouratidis, Ilias Georgakopoulos-Soares

专题命中 蛋白质与生物分子 :DNA基础模型后门攻击,属基因组学

AI总结 本研究首次系统研究基因组语言模型的训练数据投毒,通过在预训练和微调阶段注入少于1%的对抗序列,可选择性破坏目标基因组上下文的生成性能,并实现条件后门攻击和下游任务分类破坏。

Comments 23 pages, double column format

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AI中文摘要

基于DNA序列训练的基础模型在变异效应预测和基因组设计等生物学任务中取得了强劲性能。这些模型依赖于包含数万亿核苷酸标记的大规模公共基因组数据集。与自然语言不同,DNA序列缺乏语义透明性,使得在数据整理过程中难以检测被破坏或对抗性构造的条目。我们首次系统研究了基因组语言模型中的训练数据投毒,针对预训练和微调阶段。在预训练中,使用Evo 2和GENERator架构,我们表明训练语料中少于1%的对抗性构造序列可以选择性地降低目标基因组上下文上的生成性能,同时不影响无关序列。我们评估了三种场景:TATA-box启动子基序的破坏、CTCF结合位点的干扰以及插入所有训练基因组中不存在的合成序列。在微调中,我们展示了另外两种攻击。首先,在ClinVar衍生语料库中投毒一部分CTCF位点,在LoRA适配模型中安装一个条件后门,该后门几乎仅在触发序列存在时激活。其次,使用冻结的Evo 2 7B嵌入,对下游训练数据进行目标标签破坏,选择性地损害临床相关的变异分类任务,在BRCA1变异效应预测上进行了演示。这些结果表明基因组基础模型容易受到最小足迹的目标数据投毒。我们敦促该领域将数据来源追踪、完整性验证和对抗鲁棒性评估作为基因组模型开发管道的标准组成部分。

英文摘要

Foundation models trained on DNA sequences have achieved strong performance across biological tasks including variant effect prediction and genome design. These models rely on massive public genomic datasets comprising trillions of nucleotide tokens. Unlike natural language, DNA sequences lack semantic transparency, making corrupted or adversarially crafted entries difficult to detect during data curation. We present the first systematic study of training data poisoning in genomic language models, targeting both pre-training and fine-tuning stages. At pre-training, using Evo 2 and GENERator architectures, we show that less than 1% adversarially crafted sequences in the training corpus can selectively degrade generative performance on targeted genomic contexts while leaving unrelated sequences unaffected. We evaluate three scenarios: corruption of TATA-box promoter motifs, disruption of CTCF binding sites, and insertion of synthetic sequences absent from all training genomes. At fine-tuning, we demonstrate two additional attacks. First, poisoning a subset of CTCF sites in a ClinVar-derived corpus installs a conditional backdoor in a LoRA-adapted model that activates almost exclusively when the trigger sequence is present. Second, using frozen Evo 2 7B embeddings, targeted label corruption of downstream training data selectively compromises a clinically relevant variant classification task, demonstrated on BRCA1 variant effect prediction. These results show genomic foundation models are susceptible to targeted data poisoning with minimal footprint. We urge the field to adopt data provenance tracking, integrity verification, and adversarial robustness evaluation as standard components of the genomic model development pipeline.