arXivDaily arXiv每日学术速递 周一至周五更新

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 477 信号源:cs.LG, q-bio, physics, cond-mat, math, stat.ML

1. 物理仿真 15 篇

2512.08220 2026-06-18 cond-mat.str-el cond-mat.mes-hall 版本更新 85%

Dynamics of Quantum Chiral Solitons

量子手征孤子的动力学

Leandro M. Chinellato, Oleg A. Starykh, Cristian D. Batista

专题命中 物理仿真 :量子手征孤子动力学,凝聚态物理

AI总结 提出非微扰框架量化相互作用量子自旋链中的手征孤子,揭示其奇偶性依赖的隧穿振幅符号交替,并在动态自旋结构因子中识别特征信号。

Comments 18 + 22 pages, 17 + 1 figures

Journal ref Phys. Rev. X, 16, 021056 (2026)

详情
AI中文摘要

我们引入了一个非微扰框架,用于量化相互作用量子自旋链中的手征孤子。该方法提供了sine-Gordon模型和Thirring模型之间已建立的$S$-对偶的直接晶格扩展,从而弥合了连续对偶与其晶格对应物之间的差距。通过显式构造量子手征孤子算符,我们展示了其非常规动力学如何出现在整个布里渊区的激发谱和关联函数中。一个关键结果是主导孤子隧穿振幅的符号交替,$\operatorname{sgn}(t_{1+}) = (-1)^{2S+1}$,这清晰地区分了半奇整数自旋链与整数自旋链。我们进一步在动态自旋结构因子中识别了这些手征激发的特征信号,展示了它们在非弹性中子散射中的可见性。我们的结果为在凝聚态环境中实验探测对偶量子场论的非微扰特征开辟了道路。

英文摘要

We introduce a nonperturbative framework for quantizing chiral solitons in interacting quantum spin chains. This approach provides a direct lattice extension of the well-established $S$-duality between the sine-Gordon and Thirring models, thereby bridging the gap between continuum dualities and their lattice counterparts. By constructing the quantum chiral-soliton operators explicitly, we show how their unconventional dynamics appear in the excitation spectrum and correlation functions across the full Brillouin zone. A key result is that the dominant soliton tunneling amplitude alternates in sign, $\operatorname{sgn}(t_{1+}) = (-1)^{2S+1}$, sharply distinguishing half-odd-integer from integer spin chains. We further identify characteristic signatures of these chiral excitations in the dynamical spin structure factor, demonstrating their visibility in inelastic neutron scattering. Our results open a route to experimentally probing nonperturbative features of dual quantum field theories in condensed-matter settings.

2511.18501 2026-06-18 cond-mat.dis-nn 版本更新 85%

BBP Phase Transition for an Extensive Number of Outliers

大量离群值的BBP相变

Niklas Forner, Alexander Maloney, Bernd Rosenow

专题命中 物理仿真 :研究随机矩阵理论中的BBP相变,属于物理仿真。

AI总结 研究矩形随机矩阵中大量退化信号引起的BBP相变,推导出谱密度和临界信号强度的1/3标度律。

Comments 7 pages, 6 figures, 4 pages Appendix

详情
AI中文摘要

随机矩阵理论有助于从大数据集中分离信号与噪声。我们分析矩形 $p \times q$ 矩阵 $W = W_0 + M$,其中噪声 $M$ 生成 Marchenko-Pastur 体,而信号 $W_0$ 注入大量退化奇异值。保持 $\mathrm{rank}$ $W_0/q$ 在 $p,q \to \infty$ 时有限,我们证明对于单个退化信号,$W^{\top} W$ 的预解式的迹满足四次方程,从而得到精确谱密度,并推导出强信号区域的显式渐近行为。我们绘制了详细的广义 Baik-Ben Arous-Péché (BBP) 相图,并阐明了有限密度的尖峰如何重塑体边缘。进一步,我们推导出在有限到扩展秩交叉区域中,矩形矩阵的临界信号强度关于秩比的 $1/3$ 标度律。数值模拟验证了理论,并说明了其在高维推理任务中处理多个退化信号和更一般信号分布的相关性。

英文摘要

Random-matrix theory helps disentangle signal from noise in large data sets. We analyze rectangular $p \times q$ matrices $W = W_0 + M$ in which the noise $M$ generates a Marchenko-Pastur bulk, whereas the signal $W_0$ injects an extensive set of degenerate singular values. Keeping $\mathrm{rank}$ $W_0/q$ finite as $p,q \to \infty$, we show that the trace of the resolvent of $W^{\top} W$ obeys a quartic equation for one degenerate signal, yielding an exact spectral density, and derive explicit asymptotics in the strong-signal regime. We map out a detailed generalized Baik-Ben Arous-Péché (BBP) phase diagram and clarify how a finite density of spikes reshapes the bulk edges. We further derive a $1/3$-scaling law for the critical signal strength in terms of the rank ratio for rectangular matrices in the finite-to-extensive-rank crossover. Numerical simulations validate the theory and illustrate its relevance for high-dimensional inference tasks with multiple degenerate signals and more general signal distributions.

2511.09625 2026-06-18 hep-th cond-mat.stat-mech quant-ph 版本更新 85%

Mutual information as a measure of renormalizability

互信息作为可重整化性的度量

Brenden Bowen, Albert Farah, Spasen Chaykov, Nishant Agarwal

专题命中 物理仿真 :提出基于互信息的可重整化性度量,属于量子场论。

AI总结 本文提出基于互信息的可重整化性度量,通过动量空间无穷小壳层间的互信息对数导数在壳层分离大时的行为,区分超可重整化、可重整化和不可重整化理论,并验证了在闵可夫斯基时空和德西特时空中的适用性。

Comments 31 pages, 5 figures. Improved numerical precision in Figure 4. Expanded outlook in the discussion, including relevant references on perturbative renormalization and open QFTs. Format and style changed for JHEP. Matches published version

Journal ref JHEP 06 (2026) 136

详情
AI中文摘要

重整化是自然现象场论描述中的一项基本技术,其中缺乏紫外完备描述会导致大量发散量。虽然重整化方案在平衡系统中已被彻底完善,但将其一致地扩展到非平衡系统是一个活跃的研究领域。在本文中,我们识别了一种基于互信息的可重整化性度量,它适用于平衡和非平衡的量子场论。具体来说,我们使用互信息来表征动量空间中无穷小壳层之间的关联,并证明在大壳层分离下,互信息对壳层分离的对数导数是可重整化性的度量。我们首先考虑闵可夫斯基时空,通过进行相互作用淬火引入动力学,将场初始化在自由理论真空中,然后打开相互作用。我们证明,晚时间互信息弛豫到相互作用真空的互信息,并且在大壳层分离下,对数导数对于超可重整化理论为负,对于可重整化(边缘)理论为零,对于不可重整化理论为正。然后,我们考虑德西特时空庞加莱贴片上的共形耦合标量场,将场初始化在渐近过去的Bunch-Davies真空中。对于不同的自相互作用和任意有限时间,我们发现得到的互信息作为壳层分离的函数具有相同的定性行为,表明它可以作为可重整化性的可靠指标。

英文摘要

Renormalization is an essential technique in field-theoretic descriptions of natural phenomena, where the absence of a UV-complete description yields an abundance of divergent quantities. While the renormalization prescription has been thoroughly refined for equilibrium systems, consistently extending it to out-of-equilibrium systems is an active area of research. In this paper, we identify a mutual information-based measure of renormalizability that applies to quantum field theories both in and out of equilibrium. Specifically, we use mutual information to characterize correlations between infinitesimal shells in momentum space and show that the logarithmic derivative of mutual information with mode separation, at large mode separation, is a measure of renormalizability. We first consider Minkowski spacetime, where we introduce dynamics by performing an interaction quench, initializing the field in the free theory vacuum and then turning on the interaction. We show that the late-time mutual information relaxes to that for the interacting vacuum and the logarithmic derivative at large mode separation is negative for super-renormalizable theories, zero for renormalizable (marginal) theories, and positive for non-renormalizable theories. We then consider a conformally-coupled scalar field on the Poincaré patch of de Sitter spacetime, initializing the field in the Bunch-Davies vacuum in the asymptotic past. For different self-interactions and at any finite time, we find that the resulting mutual information has the same qualitative behavior as a function of mode separation, demonstrating that it can be used as a reliable indicator of renormalizability.

2511.00970 2026-06-18 cond-mat.stat-mech 版本更新 85%

Thermodynamic Length in Stochastic Thermodynamics of Far-From-Equilibrium Systems: Unification of Fluctuation Relation and Thermodynamic Uncertainty Relation

远离平衡系统随机热力学中的热力学长度:涨落关系与热力学不确定关系的统一

Atul Tanaji Mohite, Heiko Rieger

专题命中 物理仿真 :建立远离平衡系统随机热力学的统一框架,属于统计物理。

AI总结 本文通过路径积分表示和变分原理,建立了远离平衡离散状态系统的有效作用量,统一了热力学长度、涨落关系和热力学-动力学不确定关系。

详情
AI中文摘要

平衡系统的玻尔兹曼分布通过能量学约束系统的统计特性。尽管玻尔兹曼分布的非平衡推广已被广泛研究,但适用于远离平衡离散状态系统的统一框架仍然缺乏。这里,我们推导了离散状态过程的精确路径积分表示,并使用随机跃迁动力学作用的指数形式表示。通过求解变分问题,有效作用量被证明等于推断熵产生率(一个热力学量)和针对微观随机电流(一个动态量)定义的热力学长度(TL)的非二次耗散函数。这构成了远离平衡的玻尔兹曼分布类似物,即最小作用原理。非二次耗散函数在物理上归因于包含非高斯涨落或远离平衡的非保守驱动。进一步,推导了精确的大偏差动态率泛函。证明了变分公式与信息几何公式的等价性。非二次TL恢复了非二次热力学-动力学不确定关系(TKUR)和速度极限,它们比近平衡的二次公式更紧。此外,如果跃迁亲和力已知,非二次TL恢复了涨落关系(FR)。最小作用原理将非二次TKUR和FR分别表现为热力学推断和部分控制描述的两个方面。此外,这些结果的有效性被扩展到粗粒化的可观测量电流,增强了它们的实验/数值适用性。

英文摘要

The Boltzmann distribution for an equilibrium system constrains the statistics of the system by the energetics. Despite the non-equilibrium generalization of the Boltzmann distribution being studied extensively, a unified framework valid for far-from-equilibrium discrete state systems is lacking. Here, we derive an exact path-integral representation for discrete state processes and represent it using the exponential of the action for stochastic transition dynamics. Solving the variational problem, the effective action is shown to be equal to the inferred entropy production rate (a thermodynamic quantity) and a non-quadratic dissipation function of the thermodynamic length (TL) defined for microscopic stochastic currents (a dynamic quantity). This formulates a far-from-equilibrium analog of the Boltzmann distribution, namely, the minimum action principle. The non-quadratic dissipation function is physically attributed to incorporating non-Gaussian fluctuations or far-from-equilibrium non-conservative driving. Further, an exact large deviation dynamical rate functional is derived. The equivalence of the variational formulation with the information geometric formulation is proved. The non-quadratic TL recovers the non-quadratic thermodynamic-kinetic uncertainty relation (TKUR) and the speed limits, which are tighter than the close-to-equilibrium quadratic formulations. Moreover, if the transition affinities are known, the non-quadratic TL recovers the fluctuation relation (FR). The minimum action principle manifests the non-quadratic TKUR and FR as two faces corresponding to the thermodynamic inference and partial control descriptions, respectively. In addition, the validity of these results is extended to coarse-grained observable currents, strengthening the experimental/numerical applicability of them.

2510.19441 2026-06-18 math.DS cs.IT math.IT math.PR physics.data-an 版本更新 85%

Evolution of Conditional Entropy for Diffusion Dynamics on Graphs

图上扩散动力学的条件熵演化

Samuel Koovely, Alexandre Bovet

专题命中 物理仿真 :研究图上扩散动力学的条件熵,属于物理仿真

AI总结 引入图上热扩散的条件熵,建立连续时间马尔可夫链与信息论框架,证明其满足热力学第二定律的信息论版本,并给出完全图、路径图、循环图上的显式结果及一般网络的渐近结果与界。

详情
AI中文摘要

图上扩散过程的建模是许多网络科学和机器学习方法的基础。基于网络的扩散的熵度量最近被用于研究这些过程的可逆性和建模系统的多样性。尽管关于其稳态的结果是众所周知的,但关于其有限时间演化的精确结果却很少。在这里,我们引入了图上热扩散的条件熵,并概述了一个数学框架,将扩散和条件熵置于连续时间马尔可夫链和信息论的背景下。特别地,我们强调该熵度量满足热力学第二定律的信息论版本,从而提供了网络上扩散动力学与其物理对应物之间的平行关系。此外,我们获得了其在完全图、路径图和循环图上演化的显式结果,以及Erdös-Rényi图的平均场近似。我们还获得了一般网络的渐近结果,并给出了条件熵演化的界。最后,我们通过实验展示了随机图(如Watts-Strogatz模型)上扩散的条件熵的几个性质。

英文摘要

The modeling of diffusion processes on graphs is the basis for many network science and machine learning approaches. Entropic measures of network-based diffusion have recently been employed to investigate the reversibility of these processes and the diversity of the modeled systems. While results about their steady state are well-known, very few exact results about their finite-time evolution exist. Here, we introduce the conditional entropy of heat diffusion in graphs, and outline a mathematical framework that contextualizes diffusion and conditional entropy within the theories of continuous-time Markov chains and information theory. In particular, we highlight that this entropic measure satisfies an information-theoretical version of the second law of thermodynamics, thereby providing a parallelism between diffusion dynamics on networks and their physical counterparts. Furthermore, we obtain explicit results for its evolution on complete, path, and circulant graphs, as well as a mean-field approximation for Erdös-Rényi graphs. We also obtain asymptotic results for general networks and provide bounds for the evolution of conditional entropy. Finally, we experimentally demonstrate several properties of conditional entropy for diffusion over random graphs, such as the Watts-Strogatz model.

2507.18824 2026-06-18 hep-ph nucl-th stat.AP stat.ML 版本更新 85%

Deep Neural Network Driven Simulation Based Inference Method for Pole Position Estimation under Model Misspecification

深度神经网络驱动的基于模拟推理的极点估计方法在模型误设定下的应用

Daniel Sadasivan, Isaac Cordero, Andrew Graham, Cecilia Marsh, Daniel Kupcho, Melana Mourad, Maxim Mai

专题命中 物理仿真 :深度神经网络驱动的模拟推理方法用于物理共振极点估计。

AI总结 提出深度神经网络驱动的基于模拟推理方法,在模型误设定下比传统卡方最小化更准确估计共振极点位置,以ππ散射和ρ(770)共振为例验证。

Comments 12 pages, 4 figures

详情
AI中文摘要

基于模拟推理(SBI)被证明在模型误设定的某些情况下能比传统卡方最小化产生更准确的共振参数估计,通过ππ散射和ρ(770)共振的案例研究进行了演示。使用卡方最小化对某些数据集拟合的模型可能会预测出ρ(770)的不准确极点位置,而SBI在相同模型和数据下提供了更稳健的预测。这一结果具有重要意义,既作为SBI能够处理模型误设定的概念验证,也因为ππ散射的精确建模对于研究许多当代物理系统(例如a1(1260)、ω(782))至关重要。基于模拟推理的方法被证明在模型误设定的某些情况下,在ππ散射和ρ(770)共振的案例研究中能比传统卡方最小化产生更准确的共振参数估计。使用卡方最小化对某些数据集拟合的模型可能会对ρ(770)的极点位置做出不准确的预测。SBI被证明能对极点位置做出更稳健的预测。这具有重要意义,既作为SBI方法可用于模型误设定情况的概念验证,也因为ππ散射模型是许多当代感兴趣物理系统(例如a1(1260)、ω(782))的关键组成部分。

英文摘要

Simulation Based Inference (SBI) is shown to yield more accurate resonance parameter estimates than traditional chi-squared minimization in certain cases of model misspecification, demonstrated through a case study of pi-pi scattering and the rho(770) resonance. Models fit to some data sets using chi-squared minimization can predict inaccurate pole positions for the rho(770), while SBI provides more robust predictions across the same models and data. This result is significant both as a proof of concept that SBI can handle model misspecification, and because accurate modeling of pi-pi scattering is essential in the study of many contemporary physical systems (e.g., a1(1260), omega(782)). The method of Simulation Based Inference is shown to lead to a more accurate resonance parameter estimation than traditional chi-squared minimization in certain cases of model misspecification in a case-study of pi-pi scattering and the rho(770)-resonance. Models fit to certain data sets using chi-squared minimization can make inaccurate predictions for the pole position of the rho(770). SBI is shown to make a more robust predictions for the pole positions. This is significant, both as a proof of concept that the SBI method can be used in cases of model misspecification, and because models of pi-pi scattering are a crucial part to many physical systems of contemporary interest (e.g., a1(1260), omega(782)).

2507.07577 2026-06-18 nlin.CD physics.comp-ph 版本更新 85%

Formation and Localization of Four-wing Attractor in Phase space

相空间中四翼吸引子的形成与局域化

Tanmayee Patra, Biplab Ganguli

专题命中 物理仿真 :用Nambu力学分析四翼吸引子形成

AI总结 通过Nambu力学分析,证明四翼吸引子由两个类哈密顿能量函数相交形成,并基于系统参数解析给出吸引子局域化的条件。

Comments 24 pages, 5 figures

详情
AI中文摘要

混沌吸引子由三维或更高维耗散系统的长期轨迹在相空间的有限区域内形成。吸引子具有分数维几何结构,其维数为分数且小于相空间维数。吸引子的几何结构可以复杂到多翼几何。这种复杂几何吸引子的出现和约束可以通过Nambu力学理解,而无需数值求解动力学控制方程。在本文中,我们展示了吸引子的四翼几何结构通过两个类哈密顿能量函数的相交出现在相空间中。我们进一步证明动力学方程要求这些曲面的局域化范围,使得它们的相交被限制在相空间的某个区域。我们基于系统参数解析地找到了吸引子局域化所需的条件。

英文摘要

A chaotic attractor is formed in a finite region in phase space by the long-term trajectory of a three or higher-dimensional dissipative system. The attractor is a fractional-dimensional geometry, whose dimension is a fraction but less than the dimension of the phase space. The geometry of an attractor can be as complex as a multi-wing geometry. The emergence and confinement of such a complex geometrical attractor can be understood by the Nambu mechanics without numerically solving the governing equations of the dynamics. In this article, we show that the four-wing geometry of an attractor appears in the phase space by the intersection of two energy-like Hamiltonian functions. We further show that the dynamical equations require the localization range of these surfaces so that their intersection is confined to a certain region of the phase space. We analytically find the required conditions based on the system parameters for the localization of the attractor.

2506.19969 2026-06-18 math-ph cond-mat.str-el math.MP math.OA math.QA quant-ph 版本更新 85%

Holography for bulk-boundary local topological order

体-边界局域拓扑序的全息原理

Corey Jones, Pieter Naaijkens, David Penneys

专题命中 物理仿真 :量子自旋系统拓扑序全息原理

AI总结 本文扩展局域拓扑序公理至带拓扑边界的量子自旋系统,通过边界DHR双模范畴恢复拓扑边界序,并详细分析Levin-Wen和Walker-Wang模型。

Comments 47 pages, many figures. Comments welcome! v2: updated introduction and added toric code example

详情
AI中文摘要

在我们之前的文章[ arXiv:2307.12552 ]中,我们引入了量子自旋系统的局域拓扑序(LTO)公理,这些公理使我们能够定义物理边界(与晶格切割相关),该边界由低一维的边界代数网络体现。这为拓扑全息术提供了一个形式框架,其中物理边界代数的DHR双模的辫子张量范畴捕获了体拓扑序。在本文中,我们将LTO公理扩展到带有拓扑边界(与平凡相的畴壁)的量子自旋系统,再次为体-边界系统生成一个物理边界代数,其(拓扑)边界DHR双模范畴恢复了拓扑边界序。我们针对Levin-Wen和Walker-Wang体-边界系统进行了详细分析。在此过程中,我们引入了一个由酉辫子融合范畴(UBFC)构建的二维辫子范畴代数网络。这样的网络作为Walker-Wang模型的边界代数出现。我们考虑该辫子范畴代数网络上的典范态,对应于Walker-Wang模型的标准拓扑边界。有趣的是,在该态中,锥形冯·诺依曼代数为I型且具有有限维中心,这与[ arXiv:2307.12552 ]中研究的Levin-Wen模型中的II型和III型锥形冯·诺依曼代数形成对比。其超选择扇区恢复了我们UBFC的底层酉范畴,我们推测超选择范畴也捕获了融合和辫子结构。

英文摘要

In our previous article [arXiv:2307.12552], we introduced local topological order (LTO) axioms for quantum spin systems which allowed us to define a physical boundary (associated to a cut of the lattice) manifested by a net of boundary algebras in one dimension lower. This gives a formal setting for topological holography, where the braided tensor category of DHR bimodules of the physical boundary algebra captures the bulk topological order. In this article, we extend the LTO axioms to quantum spin systems equipped with a topological boundary (domain wall with the trivial phase), again producing a physical boundary algebra for the bulk-boundary system, whose category of (topological) boundary DHR bimodules recovers the topological boundary order. We perform this analysis in explicit detail for Levin-Wen and Walker-Wang bulk-boundary systems. Along the way, we introduce a 2D braided categorical net of algebras built from a unitary braided fusion category (UBFC). Such nets arise as boundary algebras of Walker-Wang models. We consider the canonical state on this braided categorical net corresponding to the standard topological boundary for the Walker-Wang model. Interestingly, in this state, the cone von Neumann algebras are type I with finite dimensional centers, in contrast with the type II and III cone von Neumann algebras from the Levin-Wen models studied in [arXiv:2307.12552]. Their superselection sectors recover the underlying unitary category of our UBFC, and we conjecture the superselection category also captures the fusion and braiding.

2506.11388 2026-06-18 physics.flu-dyn math.DS nlin.CD 85%

A Hamiltonian formulation for the motion of an active spheroidal particle suspended in laminar straight duct flow

主动卵形粒子在层流直管道中运动的哈密顿 formulation

Brendan Harding, Rahil N. Valani, Yvonne M. Stokes

专题命中 物理仿真 :流体力学中活性粒子哈密顿表述

AI总结 本文提出了一种适用于任意均匀稳层流直管道中粒子动力学的哈密顿 formulation,探讨了主动球形和卵形粒子的动力学特性,并揭示了轨道在势阱中的捕获机制。

详情
AI中文摘要

我们分析了Zöttl和Stark对主动球形粒子[Phys. Rev. Lett. 108, 218104 (2012)]和卵形粒子[ Eur. Phys. J. E 36(1), 4 (2013)]在圆柱形泊肃叶流中的模型的推广,以粒子在任意均匀稳层流直管道中的动力学。我们的主要贡献是描述这些系统的哈密顿 formulation,并以任意流体速度场给出守恒量的显式形式。哈密顿 formulation为计算粒子轨道提供了方便且稳健的方法,同时也提供了关于动力学的新见解,特别是轨道在由势阱定义的盆地中的捕获方式。除了考虑球形和卵形粒子外,我们还说明该模型可以适应卵形粒子。

英文摘要

We analyse a generalisation of Zöttl and Stark's model of active spherical particles [Phys. Rev. Lett. 108, 218104 (2012)] and prolate spheroidal particles [Eur. Phys. J. E 36(1), 4 (2013)] suspended in cylindrical Poiseuille flow, to particle dynamics in an arbitrary unidirectional steady laminar flow through a straight duct geometry. Our primary contribution is to describe a Hamiltonian formulation of these systems and provide explicit forms of the constants of motions in terms of the arbitrary fluid velocity field. The Hamiltonian formulation provides a convenient and robust approach to the computation of particle orbits whilst also providing new insights into the dynamics, specifically the way in which orbits are trapped within basins defined by a potential well. In addition to considering spherical and prolate spheroidal particles, we also illustrate that the model can be adapted to oblate spheroidal particles.

2410.21258 2026-06-18 quant-ph cs.CC cs.LG 版本更新 85%

Provable quantum speedups for computing persistence in topological data analysis

可证明的量子加速用于拓扑数据分析中的持久性计算

Casper Gyurik, Alexander Schmidhuber, Robbie King, Vedran Dunjko, Ryu Hayakawa

发表机构 * applied Quantum algorithms (aQa), Leiden University, 2300 RA Leiden, The Netherlands Center for Theoretical Physics, Massachusetts Institute of Technology, Cambridge, USA Department of Computing Yukawa Institute for Theoretical Physics \& The Hakubi Center, Kyoto University, Japan

专题命中 物理仿真 :量子算法用于拓扑数据分析中的持久性计算

AI总结 提出一种高效量子算法,用于判断拓扑数据分析中洞的持久性,并证明该问题为BQP_1-hard,暗示在标准复杂性假设下存在指数级量子加速。

Comments 17 pages

Journal ref PRX Quantum 7, 020361 (2026)

详情
AI中文摘要

拓扑数据分析(TDA)旨在通过检查数据拓扑中空洞的数量和持久性,从数据集中提取对噪声鲁棒的特征。我们为与TDA核心任务密切相关的一个计算问题提供了高效的量子算法——判断给定空洞是否在不同长度尺度上持续存在。此外,我们证明该问题本身是$\mathsf{BQP}_1$-hard的,意味着经典解决方案极不可能;这与所有先前的TDA量子方法形成对比,在这些方法中,问题对于量子计算机也是难解的,或者严格的经典困难性证明仍然悬而未决。这一结果表明,在标准复杂性理论假设下,该问题存在指数级的量子加速。我们的方法依赖于将空洞的持久性编码到引导稀疏哈密顿量问题的一个变体中,其中引导态由空洞的调和代表元构造而成。

英文摘要

Topological data analysis (TDA) aims to extract noise-robust features from a data set by examining the number and persistence of holes in its topology. We provide an efficient quantum algorithm for a computational problem closely related to a core task in TDA -- determining whether a given hole persists across different length scales. Further, we prove the problem itself is $\mathsf{BQP}_1$-hard, implying that a classical solution is extremely unlikely; this stands in contrast to all previous quantum approaches to TDA, where the problems were also intractable for quantum computers, or where a rigorous proof of classical hardness still remains open. This result implies an {exponential} quantum speedup for this problem under standard complexity-theoretic assumptions. Our approach relies on encoding the persistence of a hole in a variant of the guided sparse Hamiltonian problem, where the guiding state is constructed from a harmonic representative of the hole.

2606.19303 2026-06-18 cs.LG 新提交 80%

P-K-GCN: Physics-augmented Koopman-enhanced Graph Convolutional Network for Deep Spatiotemporal Super-resolution

P-K-GCN:物理增强的Koopman图卷积网络用于深度时空超分辨率

Xizhuo, Zhang, Zekai Wang, Fei Liu, Bing Yao

发表机构 * Department of Industrial & Systems Engineering, The University of Tennessee, Knoxville, TN, USA(工业与系统工程系,田纳西大学, Knoxville,TN,美国) Charles F. Dolan School of Business, Fairfield University, Fairfield, USA(查尔斯·F·多兰商学院,费尔菲尔德大学, Fairfield,美国) Department of Electrical Engineering & Computer Science, The University of Tennessee, Knoxville, TN, USA(电气工程与计算机科学系,田纳西大学, Knoxville,TN,美国)

专题命中 物理仿真 :物理增强图网络用于时空超分辨率

AI总结 提出P-K-GCN,结合样条GCN和Koopman算子理论,在非规则几何上实现时空超分辨率,并通过物理损失和理论分析保证误差降低。

详情
AI中文摘要

高保真时空动力学模拟计算成本高昂,因此需要高效的超分辨率技术从粗粒度输入重建高分辨率数据。传统数据驱动方法缺乏物理约束,而简单的物理信息学习难以处理不规则空间几何和复杂时间演化。为解决这些问题,我们提出了一种物理增强的Koopman图卷积网络(P-K-GCN),用于不规则几何上的时空超分辨率。具体地,首先设计了一个基于连续样条的GCN,直接从粗粒度图中提取空间依赖关系,并引入Koopman算子理论将非线性动力学投影到紧凑的潜空间,其中时间演化被线性化。其次,我们通过基于物理的损失增强优化目标,迫使数据驱动重建遵循物理定律,以提高预测保真度和鲁棒性。最后,我们提供了严格的理论分析,证明物理增强和Koopman正则化通过减少Rademacher复杂度和收紧泛化界,数学上保证了超分辨率误差的降低。我们在从稀疏低分辨率测量重建三维心脏几何上的高分辨率心脏电动力学上评估了我们的框架。数值实验表明,我们的方法相比基线模型实现了更高的精度。

英文摘要

High-fidelity simulation of spatiotemporal dynamics is computationally prohibitive, necessitating efficient super-resolution techniques to reconstruct high-resolution data from coarse-grained inputs. Traditional data-driven methods often lack physical constraints, and simple physics-informed learning struggles with irregular spatial geometries and intricately evolving temporal dynamics. To tackle these challenges, we propose a Physics-augmented Koopman-enhanced Graph Convolutional Network (P-K-GCN) for spatiotemporal super-resolution on irregular geometries. Specifically, a continuous spline-based GCN is first designed to extract spatial dependencies directly from coarse graph, and Koopman operator theory is incorporated to project the nonlinear dynamics into a compact latent space where temporal progression is linearized. Second, we augment the optimization objective with a physics-based loss to force the data-driven reconstructions to adhere to physical laws for improving predictive fidelity and robustness. Finally, we provide a rigorous theoretical analysis, establishing that the physics augmentation and Koopman regularization mathematically guarantees a reduction in super-resolution error by diminishing Rademacher complexity and tightening generalization bounds. We evaluate our framework on reconstructing spatially high-resolution cardiac electrodynamics across a 3D heart geometry from sparse low-resolution measurements. Numerical experiments demonstrate that our method achieves superior accuracy compared to baseline models.

2606.18561 2026-06-18 cs.LG cs.AI 新提交 80%

Correcting Sensor-Induced Distribution Drift with Wasserstein Adversarial Learning

使用Wasserstein对抗学习校正传感器引起的分布漂移

Saraa Ali, Vladimir Bocharnikov, Fedor Ratnikov, Mikhail Hushchyn, Artem Ryzhikov, Denis Derkach

发表机构 * Laboratory of Methods for Big Data Analysis, HSE University(大数据分析方法实验室,高等经济大学)

专题命中 物理仿真 :WGAN校正传感器分布漂移,用于探测器数据

AI总结 提出WGAN方法,通过可学习的校准变换将变化检测器响应分布映射回参考分布,在探测器模型和模拟量能器数据上验证了恢复老化系数和改善能量分布一致性的能力。

Comments This is a preprint sent to Nuclear Science and Techniques journal

详情
AI中文摘要

记录数据的质量取决于采集数据的传感器系统的稳定性。传感器运动和老化会降低下游数据驱动方法的性能和稳定性。我们提出了一种基于Wasserstein-GAN的无监督方法,用于推断物理可解释的变换参数,这些参数将变化的检测器响应分布映射回标称参考分布。与标准生成建模不同,生成器被用作可学习的校准变换,其可训练权重代表所寻求的参数,而判别器通过Wasserstein目标提供分布距离信号。我们在具有受控层偏移的跟踪探测器玩具模型上验证了该方法,并展示了其在具有单元老化效应的高粒度Geant4模拟量能器数据上的应用。该方法恢复了单个单元的老化系数,与真实值相关,并改善了校准后和参考能量和分布之间的一致性,同时随着通道间噪声水平的增加而表现出预期的退化。这些结果表明,在退化参数的直接标签不可用的情况下,对抗性分布匹配可以作为校准策略的数据驱动组件。

英文摘要

The quality of recorded data depends on the stability of the sensor system that acquires it. Sensor motion and aging can degrade the performance and stability of downstream data-driven methods. We present a Wasserstein-GAN-inspired approach for unsupervised inference of physically interpretable transformation parameters that map a changed detector response distribution back to a nominal reference distribution. In contrast to standard generative modeling, the generator is used as a learnable calibration transformation whose trainable weights represent the sought parameters, while the critic provides a distributional distance signal via the Wasserstein objective. We validate the approach on a tracking-detector toy model with controlled layer shifts and demonstrate its application on high-granularity Geant4-simulated calorimeter data with cell-wise aging effects. The method recovers aging coefficients for individual cells with correlation to ground truth and improves agreement between calibrated and reference energy-sum distributions, while exhibiting the expected degradation at increasing channel-to-channel noise levels. These results indicate that adversarial distribution matching can serve as a data-driven component of calibration strategies in settings where direct labels for degradation parameters are unavailable.

2606.18552 2026-06-18 quant-ph physics.atom-ph physics.ins-det 新提交 80%

Towards Entanglement-Enhanced Atom Interferometry Using Bow-Tie Cavities

利用弓形腔实现纠缠增强的原子干涉测量

Christian Mancini, Marco Malitesta, Tommaso Mariani, Annalisa Pappalardo, Giuseppe Vinelli, Paolo Vezio, Gabriele Rosi, Enrico Meli, Leonardo Salvi, Guglielmo Maria Tino

专题命中 物理仿真 :纠缠增强原子干涉测量,属于量子物理仿真技术。

AI总结 本文报道了一种用于锶原子的单片弓形腔,通过行波几何实现均匀原子-光耦合,预期通过腔反馈压缩和量子非破坏测量分别实现24 dB和28 dB的自旋压缩,为下一代量子增强原子干涉仪提供平台。

Comments 10 pages, 7 figures

详情
AI中文摘要

原子干涉仪是精密测量和基础物理测试中最灵敏的仪器之一。然而,当使用不相关的原子系综时,其性能最终受到量子投影噪声的限制。腔辅助生成纠缠态已被证明是实现超越标准量子极限的量子增强干涉测量的有前途的途径。在这项工作中,我们展示了一种单片弓形腔的实现和表征,该腔旨在实现与锶原子的强集体原子-光耦合。与传统的驻波法布里-珀罗谐振腔不同,弓形腔的行波几何提供了整个原子系综上的均匀原子-光耦合,使其特别适用于自由下落原子的纠缠增强原子干涉测量。单片腔结构具有几个科学相关的特征,例如高机械稳定性、高精细度、对镜面失调的鲁棒性、光学和原子访问以及通过不同策略生成压缩态的选择。该腔设计用于在689 nm的锶$(5s^2) ^1S_0-(5s5p) ^3P_1$跃迁上工作,实现了$\mathcal{F}=5.7\times 10^4$的精细度,同时保持单个镜子的透射率足够大以允许有效的原子信息提取。在这种几何结构中,腔支持两个焦点,其束腰分别为164 μm和31 μm,从而可以访问不同的原子-腔耦合区域。对于包含多达$10^5$个原子的系综,该腔预计通过腔反馈压缩可实现接近24 dB的自旋压缩计量增益,通过量子非破坏测量可实现28 dB的增益,展示了其作为下一代量子增强原子干涉仪平台的潜力。

英文摘要

Atom interferometers are among the most sensitive instruments for precision measurements and tests of fundamental physics. Their performance, however, is ultimately limited by quantum projection noise when uncorrelated atomic ensembles are employed. Cavity-assisted generation of entangled states has proven to be a promising route toward quantum-enhanced interferometry beyond the standard quantum limit. In this work, we present the realization and characterization of a monolithic bow-tie cavity developed to achieve a strong collective atom-light coupling with strontium atoms. Unlike conventional standing-wave Fabry-Pérot resonators, the traveling-wave geometry of the bow-tie cavity provides homogeneous atom-light coupling over the entire atomic ensemble, making it particularly suitable for entanglement-enhanced atom interferometry with freely falling atoms. The monolithic cavity architecture presents several scientifically relevant features such as high mechanical stability, high finesse, robustness against mirror misalignment, optical and atomic access and the option of generating squeezed states through different strategies. The cavity was realized for operation on the strontium $(5s^2) ^1S_0-(5s5p) ^3P_1$ transition at 689 nm and achieves a finesse of $\mathcal{F}=5.7\times 10^4$ while keeping the transmission of a single mirror sufficiently large to allow for efficient atomic information extraction. In this geometry, the cavity supports two foci with waists of 164 $μ$m and 31 $μ$m which gives access to different regimes of atom-cavity coupling. For ensembles containing up to $10^5$ atoms, the cavity is expected to enable metrological gains approaching 24 dB of spin squeezing through cavity-feedback squeezing, and 28 dB through quantum non-demolition measurements, demonstrating its potential as a platform for next-generation quantum-enhanced atom interferometers.

2606.19252 2026-06-18 physics.flu-dyn 新提交 80%

Multi-objective Bayesian optimization of rigid and flexible nozzles for energy-efficient pulsed jet propulsion

刚性和柔性喷嘴的多目标贝叶斯优化用于节能脉冲射流推进

Paras Singh, Yukesh Karki, Victor Hernandez, Daehyun Choi, Saad Bhamla, Chandan Bose

专题命中 物理仿真 :贝叶斯优化喷嘴设计用于脉冲射流推进,属于流体力学。

AI总结 本研究通过多目标贝叶斯优化与流固耦合模拟,对比刚性和柔性喷嘴在脉冲射流推进中的性能,发现刚性喷嘴产生高达5倍冲量放大但能耗高,柔性喷嘴效率更高,归一化冲量-能量比高出约1.8倍。

详情
AI中文摘要

水生动物(包括鱿鱼和水母)脉冲射流推进的生物力学为节能运动提供了宝贵见解。在这些生物中,柔性漏斗变形能够实现快速加速和机动性,同时最小化能量消耗。受这些生物系统启发,本研究调查了脉冲射流推进系统中刚性和柔性喷嘴几何形状之间的性能权衡。一个与三维流固耦合(FSI)模拟集成的多目标贝叶斯优化框架确定了最大化流体动力冲量和最小化射流能量输入的喷嘴设计。优化揭示了刚性和柔性喷嘴根本不同的性能特征。刚性喷嘴实现了最高冲量放大,高达基线圆柱形喷嘴的5倍,但能量消耗显著增加。相比之下,柔性喷嘴产生的峰值冲量增强较低,约为2.5倍,但实现了显著更高的推进效率。柔性喷嘴的最大归一化冲量-能量比约为刚性配置的1.8倍,表明输入能量更有效地转化为有用的推进输出。流动物理分析表明,优化的刚性喷嘴通过几何诱导的内部夹带、二次涡旋形成和收缩驱动的射流加速来增强性能,导致更强的涡旋环量和下游对流。柔性喷嘴利用行进的膨胀-收缩变形波,在膨胀期间促进额外的夹带,并在收缩期间加速内部夹带的流体,以改善压力恢复,减少压力能量消耗,并减轻负压力冲量贡献。

英文摘要

The biomechanics of pulsed-jet propulsion in aquatic animals, including squids and jellyfish, provide valuable insights into energy-efficient locomotion. In these organisms, flexible funnel deformation enables rapid acceleration and maneuverability while minimizing energy use. Drawing inspiration from these biological systems, this study investigates performance trade-offs between rigid and flexible nozzle geometries in pulsed-jet propulsion systems. A multi-objective Bayesian optimization framework integrated with three-dimensional fluid-structure interaction (FSI) simulations identifies nozzle designs that maximize hydrodynamic impulse and minimize jet energy input. The optimization reveals fundamentally distinct performance characteristics for rigid and flexible nozzles. Rigid nozzles achieve the highest impulse amplification, up to 5 times that of a baseline cylindrical nozzle, but at substantially increased energy expenditure. In contrast, flexible nozzles yield lower peak impulse enhancement of about 2.5 times while achieving significantly greater propulsion efficiency. The maximum normalized impulse-to-energy ratio for flexible nozzles is about 1.8 times higher than that of rigid configurations, indicating more effective conversion of input energy into useful propulsive output. Analysis of the flow physics shows that optimized rigid nozzles enhance performance through geometry-induced internal entrainment, secondary vortex formation, and contraction-driven jet acceleration. This results in stronger vortex circulation and downstream convection. Flexible nozzles use traveling expansion-contraction deformation waves that promote additional entrainment during expansion and accelerate the internally entrained fluid during contraction to improve pressure recovery, reduce pressure-energy expenditure, and mitigate negative pressure impulse contributions.

2606.19251 2026-06-18 physics.comp-ph cs.LG physics.flu-dyn 新提交 80%

Acceleration of an algebraic multigrid pressure solver using graph neural networks

使用图神经网络加速代数多重网格压力求解器

Eric Chillón, Artur K. Lidtke, Nguyen Anh Khoa Doan, Bernat Font

发表机构 * Faculty of Mechanical Engineering, Delft University of Technology, The Netherlands(荷兰代尔夫特理工大学机械工程学院) Maritime Research Institute Netherlands, The Netherlands(荷兰海事研究院) Department of Aeronautics, Imperial College London, United Kingdom(英国伦敦帝国理工学院航空系)

专题命中 物理仿真 :图神经网络加速代数多重网格压力求解器,属于计算物理。

AI总结 提出一种基于图卷积同构网络的代数多重网格平滑器,通过预测最优多项式系数构造稀疏伪逆算子,减少V-cycle迭代次数,在非结构化网格上实现4%-37%的加速,并泛化至训练时未见的大规模网格。

Comments 23 pages, 11 figures

详情
AI中文摘要

求解压力-泊松方程仍然是非结构化不可压缩流求解器的主要计算瓶颈,这主要是由于传统线性求解器对网格不规则性固有的敏感性。本文引入了一种数据驱动的代数多重网格(AMG)平滑器,该平滑器使用改进的图卷积同构网络(GCIN)。图神经网络预测最优多项式系数,以在不同网格拓扑上构造稀疏伪逆算子。优化系数以减少每次V-cycle迭代后的残差。通过直接从稀疏系数矩阵捕获系统的代数结构,所提出的方法在适应非结构化网格中的局部各向异性的同时,保持了求解器的线性性。我们的框架通过减少达到给定容差所需的V-cycle次数,并在不同基准测试中实现4%到37%的墙钟加速,展示了显著的性能提升。值得注意的是,该模型在比训练时所见大128倍的网格上保持效率,并在未见过的工业相关问题上(如AirfRANS数据集)加速求解器收敛,表现出鲁棒的泛化能力。

英文摘要

Solving the pressure-Poisson equation remains the primary computational bottleneck in incompressible unstructured flow solvers primarily due to the inherent sensitivity of traditional linear solvers to mesh irregularities. This work introduces a data-driven algebraic multigrid (AMG) smoother that uses a modified graph convolutional isomorphism network (GCIN). The graph neural network predicts optimal polynomial coefficients to construct a sparse pseudo-inverse operator across diverse grid topologies. The coefficients are optimized to reduce the residual after each V-cycle iteration. By directly capturing the algebraic structure of the system from the sparse coefficient matrix, the proposed method maintains the solver's linearity while adapting to local anisotropies in unstructured grids. Our framework demonstrates significant performance gains by reducing the number of V-cycles required for a given tolerance and delivering wall-clock speedups from 4% to 37% across diverse benchmarks. Notably, the model exhibits robust generalization by maintaining efficiency on meshes up to 128 times larger than those seen in training, and by accelerating the solver's convergence on unseen industry-relevant problems such as the AirfRANS dataset.

2. 材料化学 2 篇

2510.12884 2026-06-18 cond-mat.str-el 85%

Multi-Q spin-valley order in twisted WSe2

双量子自旋谷序在扭曲的WSe2中

Arthur Bril, Nai Chao Hu, Nick Bultinck

专题命中 材料化学 :扭曲WSe2磁序研究,材料科学

AI总结 研究3.65度扭曲WSe2在莫尔空穴填充ν=1时的相互作用相图,发现新的磁序类型,揭示多量子自旋谷反铁磁序的连续变形。

Comments 14 pages, 8 figures

详情
AI中文摘要

我们报告了对3.65度扭曲WSe2在莫尔空穴填充ν=1时相互作用相图的研究,在其中发现了此前被忽视的磁性类型。具体而言,在相图的一部分中,我们获得了空间调制的磁序参数,其具有四个不同的非零波矢,对应于莫尔布里渊区的三个M点和一个K点。这些多量子序,可以是共面或非共面的,是120度自旋-谷反铁磁(AFM)的连续变形,其中单元格扩大了四倍。有趣的是,我们发现多量子态在实验相关的情况下被稳定,伴随着莫尔M点附近自旋波动的软化。

英文摘要

We report on a study of the interacting phase diagram of $3.65^\circ$-twisted WSe$_2$ at moiré hole filling $ν=1$, in which we find previously-overlooked types of magnetism. Specifically, in part of the phase diagram we obtain a magnetic order parameter which modulates in space with four different non-zero wave vectors, corresponding to the three $M$-points and one $K$-point of the moiré Brillouin zone. These multi-Q orders, which can be coplanar or non-coplanar, are continuous deformations of the $120^\circ$ spin-valley anti-ferromagnet (AFM), where the unit cell has expanded by a factor of four. Interestingly, we find that the multi-Q states are stabilized for experimentally relevant values of interaction strength and displacement field, and are accompanied by a softening of the spin fluctuations near the $M$-points of the moiré

2510.00985 2026-06-18 cond-mat.str-el cond-mat.mtrl-sci 85%

Altermagnetism of ultrathin CrSb slabs

超薄CrSb薄片的交变磁性

Brahim Marfoua, Mohammad Amirabbasi, Marcus Ekholm

专题命中 材料化学 :CrSb薄片交变磁性,材料科学

AI总结 通过第一性原理计算研究不同取向超薄CrSb薄片的电子结构,发现(110)取向薄片具有约400 meV的交变磁自旋分裂,是强交变磁性的候选材料。

Journal ref Phys. Rev. B 113, 214439 (2026)

详情
AI中文摘要

交变磁体表现出动量依赖的自旋分裂而无净磁化,结合了铁磁体和反铁磁体的特性,使其在自旋电子学应用中极具吸引力。CrSb是一个主要候选材料,具有高奈尔温度(~700 K)和约0.6-1 eV的大交换驱动分裂。利用第一性原理计算,我们考虑了超薄极限下不同取向的薄片。我们发现(100)取向的薄片具有自旋简并能带。在(0001)取向的薄片中,交换驱动的交变磁自旋分裂消失,但包括自旋轨道耦合后恢复了约70 meV的残余各向异性分裂。相比之下,(110)取向的薄片显示出约400 meV的交变磁自旋分裂,并成为实现大交换驱动交变磁性的稳健候选材料。

英文摘要

Altermagnets exhibit momentum-dependent spin splitting without net magnetization, combining characteristics of both ferromagnets and antiferromagnets, making them highly interesting for spintronics applications. CrSb is a prime candidate with a high Néel temperature ($\sim700$~K) and a large exchange-driven splitting of $\sim0.6$--1~eV. Using ab-initio calculations, we consider slabs of various orientations in the ultrathin limit. We find that (100) oriented slabs have spin-degenerate bands. In (0001) oriented slabs, the exchange-driven altermagnetic spin splitting collapses, but including spin-orbit coupling restores a residual anisotropic splitting of $\sim70$~meV. In contrast, the (110) oriented slabs show an altermagnetic spin splitting of $\sim400$~meV, and emerges as a robust candidate for realizing large, exchange-driven altermagnetism

3. 气象气候 2 篇

2508.10178 2026-06-18 q-bio.QM cs.LG 版本更新 85%

Estimating carbon pools in the European Shelf sea environment: replacing reanalysis by model-informed machine learning?

估算欧洲陆架海环境中的碳库:用模型指导的机器学习替代再分析?

Jozef Skakala

发表机构 * Plymouth Marine Laboratory(普利茅斯海洋实验室) National Centre for Earth Observation(国家地球观测中心)

专题命中 气象气候 :机器学习估算海洋碳库

AI总结 提出用深度集成神经网络学习可观测变量与海洋碳库的关系,以低成本替代昂贵再分析,在西北欧陆架海实现高效碳库预测并提供不确定性。

Comments 37 pages, 9 figures (+ 3 in the appendix), v3 - published version

Journal ref JGR - Machine Learning and Computation 3 (2026)

详情
AI中文摘要

陆架海对经济和碳循环至关重要,但碳库观测往往稀疏或高度不确定。碳再分析(无论是同化叶绿素a等代理变量还是直接同化碳)可提供替代方案,但运行成本高昂。我们提出使用计算成本低的神经网络集成(即深度集成)来学习直接可观测(大气、河流和海洋)变量与海洋碳库之间的关系,该关系来自一个物理-生物地球化学耦合模型。深度集成在西北欧陆架海(NWES)物理-生物地球化学模型自由运行模拟上训练。训练后,使用来自NWES再分析的输入而非自由运行来运行深度集成,证明它能高效预测多个NWES碳库(如碎屑、浮游动物、异养细菌),且与再分析的一致性远优于自由运行,同时提供不确定性信息。我们进一步表明,当深度集成直接由同化到再分析中的观测驱动时,其表现同样良好,但碳库只能预测在观测位置和时间。我们关注结果的可解释性,并展示了深度集成在未来气候假设情景中的潜在应用。我们认为,模型指导的机器学习为昂贵的再分析提供了可行的替代方案,并可在观测缺失和/或高度不确定的地方补充观测。

英文摘要

Shelf seas are important for the economy and the carbon cycle, but shelf sea observations for carbon pools are often sparse, or highly uncertain. An alternative can be provided by carbon reanalyses (whether assimilating proxy variables, such as chlorophyll-$a$, or directly carbon), but these are often expensive to run. We propose to use a computationally cheap ensemble of neural networks (i.e. deep ensemble) to learn the relationship between the directly observable (atmospheric, riverine and ocean) variables and marine carbon pools from a coupled physics-biogeochemistry model. The deep ensemble was trained on a North-West European Shelf (NWES) physical-biogeochemistry model free run simulation. After training, the deep ensemble was run using inputs from the NWES reanalysis instead of the free run, demonstrating that it can efficiently predict several NWES carbon pools (e.g., detritus, zooplankton, heterotrophic bacteria) in much better agreement with the reanalysis than the free run, while also providing uncertainty information. We further show that the deep ensemble performs similarly well when it is driven directly by the observations assimilated into the reanalysis, with the limitation that carbon pools can then be predicted only at the observed locations and times. We focus on explainability of the results and demonstrate potential use of the deep ensembles for future climate what-if scenarios. We suggest that model-informed machine learning presents a viable alternative to expensive reanalyses and could complement observations, wherever they are missing and/or highly uncertain.

2606.18857 2026-06-18 cs.LG physics.ao-ph 新提交 80%

Investigating Inductive Biases for Machine Learning Emulation of Sudden Stratospheric Warmings in Idealised Isca Simulations

研究理想化Isca模拟中平流层突然增温的机器学习模拟的归纳偏差

Oskar Bohn Lassen, Simon Driscoll, Stephen I. Thomson, Sebastian Schemm, Francisco C. Pereira

发表机构 * Technical University of Denmark(丹麦技术大学) University of Cambridge(剑桥大学) University of Exeter(埃克塞特大学)

专题命中 气象气候 :机器学习模拟平流层增温

AI总结 测试不同架构的归纳偏差对模拟平流层突然增温动力学的影响,发现三维垂直耦合是关键,但低预测误差不保证物理一致性。

详情
AI中文摘要

机器学习模拟器越来越多地用于天气预报,并有可能通过学习动态重要的可预测性来源,将技能扩展到次季节到季节时间尺度。一个关键挑战是模型能否利用可预测性锚点,例如平流层变率,这些锚点在超出短期超前时间时影响对流层环流。我们使用配对的理想化Isca模拟测试架构归纳偏差如何影响对平流层突然增温(SSW)动力学的模拟,这些模拟仅在施加的波-2加热扰动上有所不同。在用于一步预测的卷积、变换器和基于图的架构中,当平流层动态安静时,模型差异不大,但当类似SSW的变率活跃时,差异显著扩大。我们的结果确定显式三维垂直耦合是机器学习模拟平流层动力学的关键归纳偏差。然而,Eliassen-Palm通量诊断表明,低预测误差并不能保证物理上真实的波-平均流相互作用,平流层波驱动结构中仍存在相干误差。

英文摘要

Machine-learning emulators are increasingly used for weather prediction and have the potential to extend skill on subseasonal-to-seasonal timescales by learning dynamically important sources of predictability. A key challenge is whether the models can exploit predictability anchors, such as stratospheric variability, that influence tropospheric circulation beyond short lead times. We test how architectural inductive bias affects emulation of sudden stratospheric warming (SSW) dynamics using paired idealised Isca simulations that differ only in an imposed wave-2 heating perturbation. Across convolutional, transformer, and graph-based architectures trained for one-step prediction, model differences are modest when the stratosphere is dynamically quiet but widen substantially when SSW-like variability is active. Our results identify explicit three-dimensional vertical coupling as a key inductive bias for machine-learning emulation of stratospheric dynamics. However, Eliassen-Palm flux diagnostics show that low forecast error does not guarantee physically faithful wave-mean-flow interaction, with coherent errors remaining in stratospheric wave-driving structure.

4. 其他科学智能 10 篇

2306.16886 2026-06-18 math.NT 85%

Extreme central values of quadratic Dirichlet $L$-functions with prime conductors

二次狄利克雷L函数在素数导数上的极值

Mingyue Fan, Shenghao Hua, Sizhe Xie

专题命中 其他科学智能 :数论中L函数极值下界研究

AI总结 研究素数p≡1 mod 8时L(1/2,χ_p)的下界结果,采用分析方法证明极值下限。

Comments Comments are welcome!

Journal ref The Quarterly Journal of Mathematics, Volume 77, Issue 1, March 2026, Pages 175-199

详情
AI中文摘要

本文证明了当p≡1 mod 8时,二次狄利克雷L函数L(1/2,χ_p)在极值情况下的下界结果。通过分析方法,我们得到了关于这些L函数值的严格下限,为相关数论问题提供了新的理论支持。

英文摘要

In this paper we prove a lower bound result for extremely large values of $L(\frac{1}{2},χ_p)$ with prime numbers $p\equiv 1\pmod 8$.

2507.00771 2026-06-18 math.AG 版本更新 85%

Generic vanishing theory in positive characteristic

正特征中的一般消没理论

Jefferson Baudin

专题命中 其他科学智能 :代数几何中正特征消没理论

AI总结 简化并改进了正特征一般消没理论的基本定理,证明了最大 Albanese 维数的正规簇满足 H^0(X, ω_X) ≠ 0,且若 Alb(X) 是普通的,则 S^0(X, ω_X) ≠ 0。

Comments Final version. To appear in L'Enseignement Mathématique

详情
AI中文摘要

我们简化并改进了正特征一般消没理论的主要基本定理。作为该理论的一个快速推论,我们证明了最大 Albanese 维数的正规簇 $X$ 满足 $H^0(X, \omega_X) \neq 0$,并且如果 $\mathrm{Alb}(X)$ 是普通的,那么 $S^0(X, \omega_X) \neq 0$。

英文摘要

We simplify and improve the main fundamental theorems of positive characteristic generic vanishing theory. As a quick corollary of the theory, we prove that a normal variety $X$ of maximal Albanese dimension satisfies $H^0(X, ω_X) \neq 0$ and that if $\mathrm{Alb}(X)$ is ordinary, then $S^0(X, ω_X) \neq 0$.

2506.24028 2026-06-18 math.AC math.CO math.RA 85%

The Gröbner basis for powers of a general linear form in a monomial complete intersection

关于一般线性形式在单项完全交集中的幂的格罗布纳基一组

Filip Jonsson Kling, Samuel Lundqvist, Fatemeh Mohammadi, Matthias Orth

专题命中 其他科学智能 :数学中Gröbner基与Lefschetz性质

AI总结 本文研究多项式环中几乎完全交集理想,明确描述其在任意术语顺序下的格罗布纳基组结构,通过格子路径与反射操作提供新证明,揭示Artinian单项完全交集在特征零域的强Lefschetz性质,并关联格罗布纳基元素数量与Catalan、Motzkin等数列,拓展量子物理中纠缠检测研究。

Journal ref Trans. Amer. Math. Soc. Ser. B 13 (2026), 339-378

详情
AI中文摘要

我们研究多项式环中的几乎完全交集理想,由所有变量的幂和其和的幂生成。我们的主要结果是,在任何术语顺序下,这些理想缩减格罗布纳基一组的显式描述。我们的方法主要是组合性的,关注初始理想的结构。我们为Artinian单项完全交集的向量空间基中的单项关联一个格子路径,并引入这些路径上的反射操作,从而得到一个关键计数论证。作为结果,我们提供了一个新的证明,表明Artinian单项完全交集在特征零域上具有强Lefschetz性质。我们的结果还提供了关于此类交集在特征p下分类弱Lefschetz性质的长期问题的新见解。此外,我们表明每个次数的格罗布纳基元素数量与几个著名的序列,包括广义Catalan、Motzkin和Riordan数相关,并将这些数与量子物理中自旋系统纠缠检测的研究联系起来。

英文摘要

We study almost complete intersection ideals in a polynomial ring, generated by powers of all the variables together with a power of their sum. Our main result is an explicit description of the reduced Gröbner bases for these ideals under any term order. Our approach is primarily combinatorial, focusing on the structure of the initial ideal. We associate a lattice path to each monomial in the vector space basis of an Artinian monomial complete intersection and introduce a reflection operation on these paths, which enables a key counting argument. As a consequence, we provide a new proof that Artinian monomial complete intersections possess the strong Lefschetz property over fields of characteristic zero. Our results also offer new insights into the longstanding problem of classifying the weak Lefschetz property for such intersections in characteristic $p$. Furthermore, we show that the number of Gröbner basis elements in each degree is connected to several well-known sequences, including the (generalized) Catalan, Motzkin, and Riordan numbers, and connect these numbers to the study of entanglement detection in spin systems within quantum physics.

2411.07434 2026-06-18 math.AP 85%

Stable determination of the first order perturbation of the biharmonic operator from partial data

从部分数据稳定确定双调和算子的一阶扰动

Boya Liu, Salem Selim

专题命中 其他科学智能 :偏微分方程逆问题稳定性估计

AI总结 研究双调和算子在三维及以上领域的一阶扰动的逆边界值问题,通过部分狄利克雷到神经元映射建立对数型稳定性估计。

详情
AI中文摘要

我们考虑在三维及以上有界域中带有一阶扰动的双调和算子的逆边界值问题。假设在边界邻域内已知一阶和零阶扰动,从部分狄利克雷到神经元映射建立这些扰动的对数型稳定性估计。具体而言,测量仅在边界上的任意小开子集进行。

英文摘要

We consider an inverse boundary value problem for the biharmonic operator with the first order perturbation in a bounded domain of dimension three or higher. Assuming that the first and the zeroth order perturbations are known in a neighborhood of the boundary, we establish log-type stability estimates for these perturbations from a partial Dirichlet-to-Neumann map. Specifically, measurements are taken only on an arbitrarily small open subsets of the boundary.

2506.15491 2026-06-18 math.AG 版本更新 85%

On Gorenstein $\mathbb{Q}_p$-rational threefold and fourfold singularities

关于Gorenstein $\mathbb{Q}_p$-有理三维和四维奇点

Jefferson Baudin, Zsolt Patakfalvi, Linus Rösler, Maciej Zdanowicz

专题命中 其他科学智能 :代数几何中奇点分类研究

AI总结 本文证明对于$n\leq 4$且$p>5$,拟Gorenstein $F$-纯且$\mathbb{Q}_p$-有理$n$维奇点是典范的,基于对对数典范奇点dlt修正的对偶复形的分析。

Comments Final version. To appear in Épijournal de Géométrie Algébrique

详情
AI中文摘要

我们证明对于$n \leq 4$且$p > 5$,拟Gorenstein $F$-纯且$\mathbb{Q}_p$-有理$n$维奇点是典范的。这类似于通常的有理Gorenstein奇点是典范的这一事实。证明基于对对数典范奇点的一个dlt修正的对偶复形的仔细分析。$n=4$的结果依赖于对数解消的存在性。

英文摘要

We prove that for $n \leq 4$ and $p > 5$, quasi--Gorenstein $F$--pure and $\mathbb{Q}_p$--rational $n$--fold singularities are canonical. This is analogous to the usual fact that rational Gorenstein singularities are canonical. The proof is based on a careful analysis of the dual complex of a dlt modification of a log canonical singularity. The result for $n = 4$ is contingent upon the existence of log resolutions.

2506.12789 2026-06-18 math.CO 版本更新 85%

Powers of 2 in High-Dimensional Lattice Walks

高维格点游走中2的幂次

Nikolai Beluhov

专题命中 其他科学智能 :组合数学中格点游走的2-adic估值

AI总结 研究高维格点游走中返回原点步数的2-adic估值,揭示其与二进制表示中1的个数的精确关系,并给出各维数下的最佳估计及等号成立条件。

Comments 20 pages

Journal ref Enumerative Combinatorics and Applications, volume 6, issue 2, 2026

详情
AI中文摘要

设 $W_d(n)$ 为 $\mathbb{Z}^d$ 中从原点出发并返回原点的 $2n$ 步游走的数量。我们研究该数的质因数分解中 $2$ 的指数,即 $w_d(n) = \nu_2(W_d(n))$。我们证明,对于每个 $d$,$w_d(n)$ 与 $n$ 的二进制展开中 $1$ 的个数 $s_2(n)$ 之间存在关系。例如,当 $d$ 为奇数时 $w_d(n) = s_2(n)$,当 $\nu_2(d) = 1$ 时 $w_d(n) = 2s_2(n)$;而当 $\nu_2(d) = 2$ 时 $w_d(n) \ge 3s_2(n)$。当 $\nu_2(d) \ge 3$ 时,模式进一步变化。然而,对于每个 $d$,我们给出了 $w_d(n)$ 的最佳类似估计,并描述了所有达到等号的 $n$。我们开发的方法也适用于更广泛的问题,因此可能具有独立意义。

英文摘要

Let $W_d(n)$ be the number of $2n$-step walks in $\mathbb{Z}^d$ which begin and end at the origin. We study the exponent of $2$ in the prime factorisation of this number; i.e., $w_d(n) = ν_2(W_d(n))$. We show that, for each $d$, there is a relationship between $w_d(n)$ and the number $s_2(n)$ of $1$s in the binary expansion of $n$. For example, $w_d(n) = s_2(n)$ if $d$ is odd and $w_d(n) = 2s_2(n)$ if $ν_2(d) = 1$; while $w_d(n) \ge 3s_2(n)$ if $ν_2(d) = 2$. The pattern changes further when $ν_2(d) \ge 3$. However, for each $d$, we give the best analogous estimate of $w_d(n)$ together with a description of all $n$ where equality is attained. The methods we develop apply to a wider range of problems as well, and so might be of independent interest.

2506.03987 2026-06-18 math.DG math.AP math.CV 85%

An Aubin-Yau theorem for transversally Kähler foliations

横截凯勒叶状结构的Aubin-Yau定理

Vlad Marchidanu

专题命中 其他科学智能 :微分几何中Aubin-Yau定理推广

AI总结 本文在横截凯勒叶状结构中推导了Aubin-Yau定理,通过同调定向条件,简化了Vaisman Aubin-Yau定理的证明。

Journal ref Annals of Global Analysis and Geometry, 70, 3 (2026)

详情
AI中文摘要

横截凯勒叶状结构是凯勒流形的推广,出现在复非凯勒环境中。本文给出了经典Aubin-Yau定理证明方法在横截凯勒情况下的自包含证明,并应用该结果得到已知Vaisman Aubin-Yau定理的新简化证明。

英文摘要

Transversally Kähler foliations are a generalisation of Kähler manifolds, appearing naturally in the complex non-Kähler setting. We give a self-contained proof of how the classical methods used in the proof of the Aubin-Yau theorem adapt to the transversally Kähler case under the homological orientability condition. We apply this result to obtain a new, simpler proof of the already known Vaisman Aubin-Yau theorem.

2506.03806 2026-06-18 math.RT 版本更新 85%

Matrix representations of the twisted virtual braid group and its extensions

扭曲虚拟辫子群及其扩张的矩阵表示

Mohamad N. Nasser, Vaibhav Keshari, Madeti Prabhakar

专题命中 其他科学智能 :辫子群矩阵表示分类研究

AI总结 本文分类了扭曲虚拟辫子群TVB_2到GL_3(C)的复局部表示,分为八种不可信类型,并分析了可约化性;还研究了TVB_n (n≥3)的齐次局部表示,识别出七种类型;以及STVB_2到M_3(C)的十三种表示类型,并讨论了扩张的非Φ型性质。

详情
AI中文摘要

本文分类了扭曲虚拟辫子群 $TVB_2$ 到 $\mathrm{GL}_3(\mathbb{C})$ 的复局部表示。结果表明,此类表示分为八种类型,所有类型都是不可信且可约化为二维表示。进一步可约化为一维表示的情况针对特定类型进行了分析。本文还研究了 $n \geq 3$ 时 $TVB_n$ 到 $\mathrm{GL}_{n+1}(\mathbb{C})$ 的复齐次局部表示,识别出七种不可信类型。此外,将奇异扭曲虚拟辫子群 $STVB_2$ 到 $\mathrm{M}_3(\mathbb{C})$ 的复局部表示分类为十三种不可信类型。最后,本文证明了并非所有 $TVB_2$ 表示到 $STVB_2$ 的复局部扩张都符合 $\Phi$ 型扩张。

英文摘要

This paper classifies complex local representations of the twisted virtual braid group, $TVB_2$, into $\mathrm{GL}_3(\mathbb{C})$. It shows that such representations fall into eight types, all of which are unfaithful and reducible to a two-dimensional representation. Further reducibility to a one-dimensional representation is analyzed for specific types. The paper also examines complex homogeneous local representations of $TVB_n$ into $\mathrm{GL}_{n+1}(\mathbb{C})$ for $n \geq 3$, identifying seven unfaithful types. Additionally, complex local representations of the singular twisted virtual braid group, $STVB_2$, into $\mathrm{M}_3(\mathbb{C})$ are classified into thirteen unfaithful types. Finally, the paper demonstrates that not all complex local extensions of $TVB_2$ representations to $STVB_2$ conform to a $Φ$-type extension.

2502.07641 2026-06-18 stat.ME stat.ML 版本更新 85%

Distributional Instrumental Variable Method

分布工具变量方法

Anastasiia Holovchak, Sorawit Saengkyongam, Nicolai Meinshausen, Xinwei Shen

专题命中 其他科学智能 :提出分布工具变量方法,用于因果推断

AI总结 提出分布工具变量方法,利用生成建模在非线性工具变量设置中估计整个干预分布,并证明其可识别性优于传统方法。

详情
AI中文摘要

工具变量方法常用于存在未测量混杂因素时推断因果效应。现有方法通常旨在估计平均因果效应,而少数方法关注分位数处理效应。本文的目标是估计整个干预分布。我们提出了一种称为分布工具变量(DIV)的方法,该方法在非线性工具变量设置中使用生成建模。我们在一般假设下建立了干预分布的可识别性,并展示了一个“欠识别”案例,其中DIV可以识别因果效应,而两阶段最小二乘法无法识别。我们的实证结果表明,DIV方法在广泛的模拟数据上表现良好,在均值或分位数处理效应的可识别性和估计误差方面优于现有工具变量方法。此外,我们将DIV应用于一个经济数据集,以检验制度质量与经济发展之间的因果关系,结果与原研究吻合良好。我们还将DIV应用于一个单细胞数据集,研究在未见干预下预测基因表达的泛化性和稳定性。DIV的软件实现可在R和Python中获取。

英文摘要

The instrumental variable (IV) approach is commonly used to infer causal effects in the presence of unmeasured confounding. Existing methods typically aim to estimate the mean causal effects, whereas a few other methods focus on quantile treatment effects. The aim of this work is to estimate the entire interventional distribution. We propose a method called Distributional Instrumental Variable (DIV), which uses generative modelling in a nonlinear IV setting. We establish identifiability of the interventional distribution under general assumptions and demonstrate an 'under-identified' case, where DIV can identify the causal effects while two-step least squares fails to. Our empirical results show that the DIV method performs well for a broad range of simulated data, exhibiting advantages over existing IV approaches in terms of the identifiability and estimation error of the mean or quantile treatment effects. Furthermore, we apply DIV to an economic data set to examine the causal relation between institutional quality and economic development and our results align well with the original study. We also apply DIV to a single-cell data set, where we study the generalizability and stability in predicting gene expression under unseen interventions. The software implementations of DIV are available in R and Python.

2606.18420 2026-06-18 cs.LG q-bio.QM stat.ML 新提交 80%

Measurement noise limits the advantage of nonlinear models over linear models in biomedical prediction

测量噪声限制了非线性模型在生物医学预测中相对于线性模型的优势

Marc-Andre Schulz, Kerstin Ritter

发表机构 * Hertie Institute for AI in Brain Health, University of Tübingen(赫蒂人工智能脑健康研究所,图宾根大学) Tübingen AI Center, University of Tübingen(图宾根人工智能中心,图宾根大学) Department of Psychiatry and Neurosciences, Charité – Universitätsmedizin Berlin(精神病学与神经科学系,柏林夏里特医学院) Bernstein Center for Computational Neuroscience, Berlin(伯恩斯坦计算神经科学中心,柏林) German Center for Mental Health (DZPG), partner site Tübingen(德国心理健康中心(DZPG),图宾根合作站点)

专题命中 其他科学智能 :分析测量噪声对生物医学预测模型的影响

AI总结 本文指出,在生物医学表格数据中,测量噪声会削弱非线性结构,导致非线性模型与线性模型性能相当,并提出了一个精确的超额风险恒等式,揭示了测量可靠性、样本量和特征表示三个条件必须同时满足才能体现非线性优势。

详情
AI中文摘要

在生物医学表格数据上,诸如深度网络、梯度提升树和核方法等灵活模型,在给定相同特征的情况下,反复被线性回归和逻辑回归匹配或击败。通常的反应是将其视为模型方面的不足,需要通过更多数据、更好的架构或调参来修复,假设非线性结构存在而模型未能捕捉到。我们认为,当限制因素是测量而非模型时(这在生物医学中经常发生),这些修复无法奏效。加性噪声模糊了群体最优预测器,并且由于模糊在去除函数的广泛形状之前先去除精细、快速变化的细节,它比线性结构更快地抹去非线性结构。一个k阶交互作用被特征可靠性的k次幂衰减,而线性部分只衰减一次。在生物医学测量典型的可靠性下,即使底层生物学是强非线性的,非线性优势也可能消失,并且噪声所移除的部分无法通过更大的队列或更灵活的模型恢复,只能通过更好的测量。非线性是隐藏的,而非缺失,线性模型与灵活模型之间的平局本身并不能对生物学做出定论。这些片段是经典的,来自测量误差统计、心理测量学和高斯分析,我们将它们组合成一个精确的超额风险恒等式。测量可靠性是与样本量和特征表示并列的三个条件之一,必须对齐才能使灵活模型发挥作用,而它们共同只留下一个狭窄的窗口,大多数生物医学任务落在此窗口之外。在140个英国生物银行任务中,灵活模型与线性模型之间的差距(如果存在)带有预测的噪声特征,并且这三个条件可以通过干预而非仅通过基准测试来分离。

英文摘要

On biomedical tabular data, flexible models such as deep networks, gradient-boosted trees, and kernel methods are repeatedly matched or beaten by linear and logistic regression given the same features. The usual reaction is to treat this as a model-side shortfall, to be fixed with more data, a better architecture, or tuning, on the assumption that the nonlinear structure is there and the model has failed to capture it. We argue that these fixes cannot help when the binding limit is the measurement rather than the model, as it frequently is in biomedicine. Additive noise blurs the population-optimal predictor, and because blurring removes a function's fine, rapidly varying detail before its broad shape, it erases nonlinear structure faster than linear structure. A degree-$k$ interaction is attenuated by the $k$-th power of feature reliability, while the linear part is attenuated only once. At the reliabilities typical of biomedical measurement, the nonlinear advantage can vanish even when the underlying biology is strongly nonlinear, and what the noise removes cannot be recovered by a larger cohort or a more flexible model, only by better measurement. The nonlinearity is hidden, not absent, and a tie between linear and flexible models is not by itself a verdict on the biology. These pieces are classical, drawn from measurement-error statistics, psychometrics, and Gaussian analysis, and we assemble them into an exact excess-risk identity. Measurement reliability is one of three conditions, alongside sample size and feature representation, that must align for a flexible model to help, and together they leave only a narrow window that most biomedical tasks fall outside. Across 140 UK Biobank tasks, the gap between flexible and linear models, where it exists, carries the predicted noise signature, and the three conditions can be separated by intervention but not by a benchmark alone.

5. AI制药 1 篇

2606.18390 2026-06-18 cs.LG q-bio.QM 新提交 80%

MOLAR: Learning Multimodal Molecular Representations from Noisy Labels

MOLAR: 从噪声标签中学习多模态分子表示

Yingxu Wang, Kunyu Zhang, Nan Yin, Yu Li, Eran Segal

发表机构 * Mohamed bin Zayed University of Artificial Intelligence(穆罕默德·本·扎耶德人工智能大学) Zhengzhou University(郑州大学) The Education University of Hong Kong(香港教育大学) The Chinese University of Hong Kong(香港中文大学) Weizmann Institute of Science(魏茨曼科学研究所)

专题命中 AI制药 :提出多模态分子表示学习框架用于属性预测

AI总结 提出MOLAR框架,通过分离干净属性推断与标签观测,利用图与文本模态的残差证据,从噪声标签中学习多模态分子表示,在自然噪声和标签翻转基准上优于基线方法。

详情
AI中文摘要

动机:噪声标签是分子属性预测中的常见挑战,因为分子注释通常来自实验分析、 curated数据库或弱注释流程,而非直接观测到的干净生物状态。将记录标签视为可靠监督会导致模型记忆损坏的观测并学习误导性的分子证据。在多模态分子表示学习中,图-文本融合或对齐可能放大此问题,从而跨模态传播标签引起的错误。结果:我们提出MOLAR,一个从噪声标签中学习多模态分子表示的噪声感知框架。MOLAR将潜在干净属性推断与记录标签观测分离:图和文本视图为干净属性分布贡献残差证据,一个分类标签观测通道将此分布映射到记录标签用于训练。该公式从模型中推导出后验标签可靠性和模态特定的分子证据。在自然噪声分子基准和受控标签翻转基准上的实验表明,MOLAR始终优于代表性基线。可视化分析进一步表明MOLAR提供了可解释的可靠性和模态证据诊断。

英文摘要

Motivation: Noisy labels are a common challenge in molecular property prediction because molecular annotations are often obtained from assays, curated databases, or weak annotation pipelines rather than directly observed clean biological states. Treating recorded labels as reliable supervision can cause models to memorize corrupted observations and learn misleading molecular evidence. In multimodal molecular representation learning, this issue can be amplified by graph-text fusion or alignment, which may propagate label-induced errors across modalities. Results: We propose MOLAR, a noise-aware framework for learning multimodal molecular representations from noisy labels. MOLAR separates latent clean-property inference from recorded-label observation: graph and text views contribute residual evidence to a clean-property distribution, and a categorical label-observation channel maps this distribution to recorded labels for training. This formulation derives posterior label reliability and modality-specific molecular evidence from the model. Experiments on naturally noisy molecular benchmarks and controlled label-flipping benchmarks show that MOLAR consistently outperforms representative baselines. Visualization analyses further show that MOLAR provides interpretable reliability and modality-evidence diagnostics.