AI for Science

Seasonal influenza infects millions of people and causes substantial morbidity and mortality in the United States each year, making accurate short-term forecasting a core public-health need. Reliable forecasts of epidemic time series can inform vaccination timing, hospital staffing, and resource allocation, yet the comparative behavior of modern forecasting architectures on infectious-disease surveillance data remains insufficiently characterized. We address this gap through a systematic evaluation of regional influenza forecasting using influenza-like illness surveillance and influenza-associated hospitalization time series under both temporal and spatial generalization settings for 1-4-week-ahead prediction. We compare classical neural network architectures, numerical transformer-based models, pretrained time series foundation models, and LLM-based forecasting approaches. Across tasks, we demonstrate that a mixture-of-experts model that fuses multiple pretrained forecasters achieves the strongest overall performance, indicating that heterogeneous pretrained representations provide complementary predictive information. Our results further show that numerical transformer-based models produce reliable forecasts, while pretraining provides the largest gains at longer horizons, particularly when the pretraining domain is mechanistically aligned with influenza dynamics. In contrast, LLM-based time series methods underperform relative to numerical forecasters in this setting. Finally, we examine hospitalization information as both an auxiliary covariate and a pretraining source. Hospitalization signals provide complementary improvements in selected settings and clarify when additional surveillance streams enhance the robustness of multi-horizon forecasting. These findings provide actionable guidance on model selection, pretraining strategy, and auxiliary-signal use for influenza preparedness.

We present a machine-checked completeness theorem, in Lean 4, for the hybrid logic $L(\forall)$: propositional modal logic with nominals, the satisfaction-style binder $\forall$, and the box modality. (Machine-checked completeness for basic hybrid logic, without binders, was pioneered by Asta Halkjær From in Isabelle/HOL.) We build on Alex Oltean's 2023 Lean 4 formalization, which mechanized the syntax, semantics, Hilbert-style proof system, and soundness following Blackburn's Hybrid Completeness (1998), but left completeness unfinished. Finishing it requires manufacturing fresh names at two structurally different points, and our central finding is that they call for two different tools. (1) The root witnessed maximal consistent set, built by an extended Lindenbaum construction, needs at each step a nominal fresh for the whole set; the right tool is structural freshness: extend the language so an infinite supply of nominals is reserved by construction. We survey the design space (Oltean's odd/even encoding inside $\mathbb{N}$, the disjoint-sum $N \oplus \mathbb{N}$ parameterization suggested by Bud Mishra, and From's synthetic-completeness frameworks) and explain the encoding we adopt. (2) The witnessed $\Diamond$-successor of a maximal consistent set cannot be obtained this way: its canonical box-reduct provably mentions every nominal, so no reserved name is fresh. Here the right tool is one Oltean chose but left incomplete: an existence-lemma Henkin construction drawing each witness from the predecessor's witnessedness through a fresh state variable; we complete it with a data-carrying witness accumulator and a compactness argument. The theorem $Γ\models φ\to Γ\vdash φ$ is fully formalized: the development is sorry-free, and #print axioms reports only propext, Classical.choice, and Quot.sound. We port the development to Lean v4.30.0 / mathlib v4.30.0.

Inferring epidemiological parameters from transmission trees is essential for understanding infectious disease dynamics. Existing tree-based likelihood methods, including the multi-type birth-death models originally applied in phylodynamic settings, provide powerful tools, but most assume homogeneous mixing and rarely capture how transmission potential changes as an individual infects more of their contacts. In this work, we develop a likelihood framework that operates directly on transmission trees, in which nodes are individuals and edges are reported transmission events, with no sequence data involved. We derive a likelihood for a stochastic SIR process on a rooted contact tree in which each infected individual is characterised by the total number of effective contacts, and the number of already infected downstream contacts. We obtain closed-form ordinary differential equations for the probability that a clade goes entirely unobserved and for the probability density that it produces an observed (sampled) tip in a given state. The resulting likelihood can be evaluated for a rooted contact tree with known tip states, and we extend it to partially resolved trees by treating internal branching times as latent variables. Validation on simulated outbreaks confirms accurate parameter recovery and well calibrated uncertainty. Application to empirical COVID-19 contact-tracing data from Karnataka, India, demonstrates the framework's utility for real epidemiological settings. By incorporating contact-degree heterogeneity in a multi-type branching likelihood, our work provides a principled baseline for inferring both transmission dynamics and contact structure from fully or partially resolved transmission trees, complementing rather than relying on sequence-based phylodynamic inference

Bilevel optimization is an indispensable modeling tool for modern machine learning and engineering design. However, the theory and practice for finding second order stationary points in the context of bilevel optimization still remain largely unsettled. Even for bilevel optimization with strongly convex lower-level problem, the hyperfunction it induces is in general nonconvex. Although the Cubic Regularized Newton methods (CRN) famously achieve the optimal $\mathcal{O}(\varepsilon^{-1.5})$ SOSP (second-order stationary point) rate in single-level optimization, it is unclear how to control the accuracy of the hypergradient and hyper-Hessian computations in the context of applying the second-order methods to bilevel problems in order for the overall process to be efficient. In this paper, we set out to answer this question. In particular, we first formulate a double loop CRN baseline that achieves the optimal outer rate but requires repeated lower level solves. Next, we propose a single loop cubic regularized Newton algorithm that combines one lower-level gradient step with one Newton step for the hypergradient, and prove an overall deterministic $\mathcal{O}(\varepsilon^{-1.5})$ total oracle complexity, which is optimal. In addition, we illustrate that some intuitively simple modifications of our method may fail to hold up the convergence result. To the best of our knowledge, this is the first deterministic single loop method for unconstrained NCSC (non-convex upper-level and strongly convex lower-level) bilevel optimization setting that achieves the $\mathcal{O}(\varepsilon^{-1.5})$ optimal convergence rate for finding an $\varepsilon$-SOSP of the hyperfunction.

Soil microorganisms control organic matter cycling and largely determine how soil systems can cope with and mitigate climate change and environmental threats. Representing microbial dynamics in process-based soil models is therefore critical to predict carbon cycling in soils, albeit highly challenging to inform from data. One promising approach to improve their parametrisation is the integration of genomic data, yet modelling the complex and unknown relationship between genomes and the processes the microbes are driving is an unsolved problem. In this work, we present the first hybrid modeling framework for deriving biokinetic parameter values of a process-based soil organic matter turnover model from metagenome-inferred functional traits based on DNA sequencing data. Our model predicts biokinetic parameters of the process-based model from genomic trait data with a neural network and integrates constraints from ecological theory and literature to ensure realistic behavior, even of non-observed state variables. We evaluate our method on synthetic genomic trait datasets of varying complexity and on real data, showing that our approach improves performance over multiple baselines and learns the dynamics of unmeasurable components of the process-based model effectively, even for small training datasets.

We forecast future volatilities and correlations of financial markets based on the current trends in these markets. This complements previous work that models future expected returns by a cubic polynomial of the current trend strength. Empirically, we observe that volatilities and correlations tend to increase day after day in times of strong up- or down-trends. This effect is particularly pronounced in down-trends. It can be accurately quantified by quadratic polynomials of today's trend strengths, which refine common mean-reversion models of volatilities and correlations. Our results improve the prediction of market risk by accounting for market trends. They also support a recent proposal to model financial markets by a lattice gas near its critical point.

This work follows the evolution of financial networks in Norway over a period of nine years at a monthly rate. The data consist of board directors and their affiliations to companies, which we model as simplicial complexes. In this framework, directors are represented as nodes and companies as faces of the complex. To characterize the latter, we focus on three topological measures: the Euler characteristic, computed through the Betti numbers, torsion computed through the reduced determinant of the higher-order Laplacians, and higher-order clustering coefficients. The first two fail to capture the effect of imposed law on representation, unlike our notion of curvature which is a geometrical measure computed from the coefficients of the series expansion of the heat kernel in powers of time, which is our major contribution in this work. In particular, the Euler characteristic integrates curvature, and thus local information is lost. Subsequently, not every topological measure can reliably capture shocks in networks. Further, the number of spanning trees may undergo significant changes at the lowest order, yet these changes need not be reflected in the torsion. Conversely, the change in the curvature revealed variation in the board interlock due to legislation, and serves as a sensitive measure for detecting shocks in networks. Inflection points in curvature are associated with external forcing, and minima with shock arrival times. Sharp transitions are also observed in the components of torsion, while smooth changes are observed in higher-order clustering.

Generative models can produce individually plausible samples while deviating substantially from a target set in the distribution of key features. For example, a model pretrained on broad drug-like chemical space may generate molecules whose molecular features differ from those of a therapeutic class of interest, such as known antibiotics. Correcting such distributional miscalibration is challenging: direct finetuning on the target set can overfit and does not control which features are matched. To fill this gap, we introduce kernel Calibrating Generative Models (kCGM). kCGM minimizes a maximum mean discrepancy (MMD) between generated and target feature distributions using an unbiased score-function estimator, with KL regularization to remain close to the pretrained model. On a target set of 174 antibiotics, direct finetuning sacrifices chemical validity for feature-distribution matching, whereas kCGM improves target feature matching while increasing validity. We further demonstrate kCGM in protein and DNA generation tasks, showing it can adapt autoregressive, continuous-space diffusion, and discrete diffusion models using only feature-level supervision. Code is available at https://github.com/smithhenryd/cgm.

The deployment of Time-Series Foundation Models (TSFMs) in physical sciences is hindered by a critical trade-off: while these models encode rich, universal temporal dynamics, they suffer from severe distributional misalignment when applied zero-shot to specific scientific domains, and their computational cost prohibits deployment in edge-computing sensor networks. We address a fundamental challenge: How can we extract latent structural knowledge from misaligned foundation models (FM) to train lightweight, specialized forecasters? We propose Gated Uncertainty-Aware Routing for Distillation (Guard), a novel framework that reframes multiteacher distillation as an instance-wise decision process with two adaptive mechanisms: (1) a Contextual Router that dynamically selects the most relevant teacher based on local input statistics, exploiting complementarity across diverse foundation models; and (2) an Uncertainty-Gated Temperature mechanism that acts as a "circuit-breaker," automatically attenuating distillation strength when teacher confidence diverges from domain reality. We evaluate our proposed lightweight framework on four climate-critical domains: meteorology, ecosystem carbon flux, soil moisture, and energy grids. Our method significantly reduces RMSE relative to a fixed-weight multi-teacher distillation baseline, successfully distilling knowledge from pretrained FMs (teachers) even when they exhibit suboptimal zero-shot accuracy due to distribution shift between the original and target data domains. We demonstrate that these domain-misaligned teachers can still serve as critical correctives, outperforming the globally superior FMs on 28.5% of the hardest instances. Ultimately, this enables high-precision scientific forecasting suitable for resource-constrained edge deployment. Code is available at https://github.com/RupasreeDey/GUARD-KDD2026.

Increased upper-ocean stratification is an unavoidable consequence of global warming and will strongly impact the structure of ocean currents. Using a high-resolution ocean model, we show that intensification of stratification leads to the loss of coherence of the Gulf Stream Extension, replacing its steady eastward path with vigorous, chaotic meanders. This regime shift persists independently of changes in the Atlantic Meridional Overturning Circulation and surface wind forcing. Enhanced meandering under intensified stratification also proves to be a robust feature across both idealized and realistic ocean models that resolve mesoscale eddies, but is not captured by coarse-resolution models that parameterize eddies. The presented findings therefore highlight the need for improved representations of oceanic turbulence in climate projections.

Spatial patterns in observed climate trends remain poorly understood. Here we argue that a warming of land relative to ocean has shaped observed surface temperature and atmospheric circulation trends, including the negative Inter-Decadal Pacific Oscillation (IPO)-like tendency across the Pacific basin. Observed and modeled trends display an overall decline in sea level pressure over the faster-warming land relative to ocean, with a spatial pattern that resembles the seasonal cycle and the response to land heating in idealized climate model experiments. Coupled climate model simulations with historical forcing underestimate the land-sea warming ratio. It is only in the early response of abrupt CO2 quadrupling climate model simulations that climate models are able to recreate the observed land-sea warming ratio, in which case a strengthening of oceanic surface highs and a negative IPO-like surface warming pattern over the Pacific comparable to observed trends are seen. We propose that discrepancies between modeled and observed trends in many climate variables may be explained by the underestimation of the land-sea warming ratio by climate models. Determining the cause of this discrepancy has the potential to constrain projections of future climate change as the underlying mechanism causing climate models to underestimate the land-sea warming ratio discrepancy will set the persistence of this problem.

WepresentatwolevelSchwarzmethodasanalternativetoAlgebraicMultigridmethod(AMG) used as the last level (coarse) solver of the p-multigrid pMG preconditioner for pressure Poission equation resulting from Spectral/Finite element descretization of incompressible Navier-Stokes eqaution. Proposed Schwarz method consits of a local problem in the original pMG coarse space and a global coarse problem. Main contribution of the paper is a novel, structured and a non-nested coarse space for the global coarse problem. Structured nature of the proposed global coarse space enable communication-free interpolation between the original p-multgrid coarse space and the global coarse problem. We demonstrate the effectiveness of the proposed method compared to the state of the art AMG solver BoomerAMG by a series of experiments performed using Nek5000/RS, a suite of highly scalable incompressible Navier-Stokes solvers, on Summit/Frontier supercomputers at Oak Ridge Leadership Computing Facility.

We introduce the Frontier decoder, a pruned dynamic-programming decoder for sparse quantum decoding problems. Frontier processes error variables in a chosen order, merges prefixes with the same residual syndrome and logical label, and approximates logical-coset posterior masses by retaining only a narrow scored frontier. Without pruning, the recursion is exact ordered inference with exponential complexity. In the code-capacity setting, the decoder reaches thresholds close to optimal for the surface code and the color code. In the circuit-level noise model, it achieves state-of-the-art performance with a very small average retained list size: less than 100 for the gross code $[[144,12,12]]$ at a physical error rate of $0.001$. When the list size is constant, the decoder has linear complexity, suggesting the possibility of low-latency implementations.

In this article we revisit regularity results for eigenfunctions in the discrete spectrum of the electronic Schrödinger equation and study their consequences for approximation complexity. In particular, for the convergence to the complete basis set limit, it can be shown that the curse of dimensionality in the leading algebraic exponent can be mitigated. That is, for general sparse grid constructions, the main term of the convergence rate with respect to the number of degrees of freedom is independent of the number of electrons. These insights indicate potential benefits for classical numerical solvers of the electronic Schrödinger equation and also for quantum-computing approaches through new qubit-efficient wavefunction encodings.

Reliable quantum control in the presence of decoherence requires policies that combat the effect of environmental noise on the controlled dynamics. Open quantum systems under continuous monitoring generate classical measurement records whose drift depends on the noise experienced by the system; the records of two evolutions sharing the same decoherence channels differ only in this drift, so Girsanov's theorem yields a closed-form, differentiable estimator of the KL divergence between their trajectory distributions. We instantiate this estimator with two physically motivated reference measures, yielding two regularizers that both drive the system toward states where the effects of decoherence are minimal: the Wiener KL (KL_W), which is empirically more effective under certain conditions on the noise model, and the drift-variance regularizer (R_DV), which works for all noise models. Both are qualitatively distinct from existing penalties on control fluence or smoothness: they penalize the observable consequences of control on the decoherence channels rather than the control amplitude itself. The regularizers outperform unregularized gradient-based and reinforcement-learning baselines across a range of open quantum systems -- including single- and multi-qubit benchmarks and a multi-qubit chain calibrated to a published snapshot of the IBM Kingston processor -- along several axes of evaluation: final-state fidelity, robustness to mismatch in the assumed noise model (gains grow from +17 pp at training noise to +27 pp under 2.5x noise mismatch), and occupation of forbidden states. The regularizers reduce infidelity by up to 50%, with ~16% gains on the calibrated IBM Kingston chain.

Mathematicians understand a PDE solution through mathematical structures rather than tables of computed values. Historically, this has been the product of mathematical analysis, carried out by hand for each problem individually. Neither numerical simulation nor neural networks produce those structures directly. We propose Agentic Symbolic Search (ASYS), a prior-guided framework in which an agent translates PDE theory, public problem constraints, and accumulated search experience into testable differentiable symbolic programs. The mathematical forms are refined under evolutionary search, while their continuous parameters are fit by gradient-based optimization. This makes the search an automated form of inductive-bias injection rather than blind symbolic regression. For problems with known analytical forms, ASYS recovers these forms naturally; for other problems, ASYS constructs analytical approximations which can guide mathematicians toward further analysis. In our experiments, across five problems spanning bounded dynamics, finite-time blow-up, and free-boundary focusing, ASYS produces interpretable representations, including a geometric interface formula for Allen-Cahn 2D dynamics and a nine-parameter contraction law for Keller-Segel chemotactic blow-up, in settings where no closed-form description was previously available. ASYS shows the possibility of a new paradigm for characterizing PDE solutions, beyond handcrafted analytical solutions, mesh-based numerical solutions, and neural network approximations.

The sub-Ohmic spin-boson model exhibits three distinct dynamical regimes in its spin population dynamics, classified as coherent, incoherent, and pseudo-coherent. Whether these regimes correspond to distinct spin-bath entanglement structures remains an open question. Here we address this using tree tensor network states with projector-splitting time evolution (TTN-TDVP-PS), scanning a broad grid in the sub-Ohmic $(s, α)$ plane. We find that the spin entanglement entropy $S_\mathrm{spin}(t)$ reaches a stationary plateau on a timescale shorter than the polarization relaxation, enabling construction of a stationary entropy landscape from the stationary value $S_\mathrm{stable}$. Within this scalar entropy landscape, the entropy ridge broadly follows the population-based phase boundary at small $s$, but does not reproduce the two-branch structure at large $s$. The ridge remains single-valued within the incoherent region rather than separately tracking both population-based transitions. The Bloch-sphere representation provides a geometric interpretation of this behavior. The entropy plateau corresponds to trajectories settling onto constant-radius shells, with the ridge marking the parameters of smallest stationary Bloch radius. Mode-resolved bath entanglement shows that low-frequency modes dominate the environmental entropy scale and that coherent dynamics enhance bath-mode correlations beyond direct spin--mode correlations. These results establish the stationary spin entanglement entropy as a physically informative observable that complements population-based classifications of dissipative quantum dynamics.

High-quality single-photon sources, realized through saturable emitters, photon blockade, or heralded pair generation, are indispensable building blocks for photonic quantum platforms. Although these mechanisms suppress multiphoton emission through distinct principles typically captured by analytical models, their practical implementation is constrained by conflicting requirements for purity, brightness, and indistinguishability, which must be balanced within high-dimensional design landscapes. Here, we propose a computational framework for optimizing competing metrics of single-photon sources. Building on a Liouville-space adjoint formulation that efficiently evaluates multiple objectives in Markovian open quantum systems, we develop a Jacobian-based update, which ensures first-order monotonic reduction of multi-objective costs. By incorporating simulated annealing to escape gradient-vanishing plateaus, our framework achieves a design success rate of nearly 60 % for photon blockade with g2(0) smaller than 0.1 and theoretically bounded brightness across a broad parameter space, without any analytical guidance. This framework provides a general recipe for multi-objective design of open quantum systems.

We introduce SEA-PINN, a novel architecture that incorporates a Squeeze-Excitation-like attention mechanism into physics-informed neural networks to dynamically recalibrate the importance of neurons across layers. A key feature of SEA-PINN is its highly stable initialization. On 17 out of 20 benchmark problems, SEA-PINN exhibit nearly negligible variance and significantly reduced initial loss, establishing a quasi-deterministic and favorable starting point for optimization. Notably, without employing Fourier feature embeddings or periodic activation functions, SEA-PINN attained competitive accuracy (83\% vs. 90\% improvement relative to FNN-PINN on the high-frequency case 7) as compared with TSA-PINN-a model specifically engineered for high-frequency problems via learnable frequencies in sinusoidal activations. Furthermore, integrating SEA-PINN into TSA-PINN boosted performance by 42.49\%. These results underscore SEA-PINN as a lightweight plug-in module that enhances nonlinear representation power, promotes more robust and efficient convergence, and strengthens the overall reliability of physics-informed learning.

Squeezed vacuum lets gravitational-wave detectors and other quantum sensors surpass the standard quantum limit, and is optimal in the loss-limited regime; phase noise breaks this optimality. Numerically optimizing the quantum Fisher information across the loss and phase-noise landscape, we identify non-Gaussian states that outperform any Gaussian state. These fall into three classes: Fock-like, cubic-phase-like, and states with discrete rotational symmetry. Limiting the average number of photons in the input state to $\bar{n}=5$, with $1-η= 5\%$ photon loss and 200 mrad phase noise, the non-Gaussian advantage reaches up to 2.2 dB. Furthermore, we observe that the non-Gaussian advantage can persist even when the measurement strategy is homodyne detection.

In this work, we develop a state estimation framework for two-dimensional Rayleigh-Bénard (RB) convection that combines a stable Galerkin reduced-order model (ROM) with an extended Kalman filter (EKF). The ROM, constructed from controllability modes of the linearised Boussinesq equations, provides the nonlinear dynamical model for the filter prediction step. Direct numerical simulations (DNS) are used to generate synthetic measurements for data assimilation. We assess filter performance across periodic, quasiperiodic, and chaotic regimes, demonstrating that the filter tracks the most energetic modes with high fidelity and achieves time-averaged reconstruction errors below $14\%$ for velocity and $9\%$ for temperature. We apply the ROM-based EKF to a hybrid simulation scenario where the system state is assimilated from coarse PIV-like velocity measurements. It is shown that velocity observations alone suffice to reconstruct the state, including the temperature field. Finally, we exploit the Kalman gain matrix to develop a greedy sensor placement strategy that progressively removes the least informative sensors. The algorithm reveals a clear hierarchy among sensor types and can be used to derive skeletal observation configurations. It also provides guidance on which measurement variables and spatial locations are most informative for state correction. The present framework is general, and may be applied to other quadratic Galerkin ROMs for state estimation.

We analyze planar Lagrangian transport and scalar-gradient organization in a supersonic, reacting hydrogen-air temporal mixing layer using time-resolved mid-plane data from a three-dimensional direct numerical simulation. The analysis combines forward/backward finite-time Lyapunov exponent (FTLE) fields, operational FTLE-ridge skeletons, Cauchy-Green deformation measures, shear-LCS metrics, and planar hyperbolic geodesic-LCS extraction to examine how finite-time stretching structures the reacting shear layer. The time-resolved FTLE ridges identify repelling and attracting finite-time transport skeletons in the constrained two-dimensional slice, from which ridge geometry, intersection occupancy, persistence, and scalar-conditioned transport are quantified. Hyperbolic geodesic LCS are extracted from Cauchy-Green tensors reconstructed from planar flow maps as strainlines seeded at high-$λ_{\max}$ normal maxima, providing a variational counterpart to the operational FTLE-ridge skeleton. We then relate the transport skeleton to temperature, mixture fraction, and a reaction intermediate. The results show localized forward/backward ridge overlap, strong scalar-gradient enrichment, finite-time geodesic LCS that occupy the same high-strain transport skeleton, residual direction-dependent separation from a time- and cross-stream-stratified null model, and scalar-response lags that remain compact relative to decorrelation and FTLE-integration scales. Together, these results provide a transport-oriented characterization of coherent structures and their role in mid-plane mixing within a compressible reacting shear flow.

Laser wakefield accelerators (LWFAs) provide extremely large accelerating gradients for compact electron accelerators and photon sources but are limited by dephasing, where trapped electrons outrun the accelerating phase of the wakefield. Flying-focus pulses can eliminate dephasing by driving a wake at the vacuum speed of light, but these pulses involve tradeoffs such as varying spot size, long duration, or large plasma volume. Here we show that a spatiotemporally structured laser pulse propagating in a plasma waveguide can drive a wakefield at the vacuum speed of light while maintaining a constant spot size and ultrashort duration. The pulse is formed by superposing plasma-waveguide modes with appropriately selected frequencies. Compared with flying-focus approaches, the waveguide substantially reduces the required plasma volume. Scaling laws and quasi-3D particle-in-cell simulations show that the single-stage energy gain increases linearly with the number of modes used to construct the pulse, enabling larger energy gains or shorter stages than standard LWFA.

The accurate prediction of laminar-to-turbulent transition is critical for the design of aerodynamic and turbomachinery systems, yet widely used experimental benchmarks, such as the ERCOFTAC T3 series, lack the full-field, three-dimensional, and time-resolved data required for modern model development. To address these limitations, this study presents a high-fidelity numerical database of bypass transition in boundary layers, generated using wall-resolved implicit Large Eddy Simulations (iLES) to rigorously mimic the ERCOFTAC T3 flat-plate experiments. Computations are performed using a high-order compressible Navier-Stokes solver across multiple configurations, encompassing a range of freestream turbulence intensities and both zero and varying pressure gradients. The numerical results demonstrate satisfactory agreement with legacy experimental data for skin friction, mean velocity, and fluctuation profiles. Finally, the resulting database is utilized to evaluate the predictive capabilities of standard Reynolds-Averaged Navier-Stokes (RANS) transition models (SA-BCM and $k-ω-γ$), revealing systemic flaws in predicting transition onset and length. This highlights the dataset's value as a foundational resource for the calibration, assessment, and development of next-generation, physics-informed machine learning transition closures.

We demonstrate that caustic microlensing occurring in a liquid jet efficiently drives linear, nonlinear, and high-energy-density phenomena. In the linear regime, caustics provide localized focusing, distinct from external high-NA optics. In the nonlinear regime, they enhance the input field at the liquid-air interface and boost surface-sensitive processes. In the high-energy-density domain, caustic-driven localized laser absorption generates gigapascal shocks using microjoule femtosecond pulses, with scalability up to repetition rates of 0.2 MHz. Caustic-driven fluidic microlensing offers opportunities for surface nonlinear optics, ultrafast science, and high-energy-density physics.

Modern stellarators are typically designed by optimizing the shape of the plasma boundary surface, with the parameters taken to be Fourier amplitudes. Many promising optimization algorithms such as Bayesian methods require bound constraints on the parameters and are most efficient when each parameter is scaled similarly to the others. With the typical Fourier parameterization, it is unclear how to set these bounds: wide constraints lead to self-intersecting boundaries and frequent failures of the MHD equilibrium calculation, while tight bound constraints limit expressiveness. To address these issues, here we propose two new parameter spaces for stellarator optimization. Both begin with a dataset of existing stellarator boundaries. In the first approach, a quantile transformation is applied to each Fourier degree of freedom, mapping the data distribution to a uniform distribution on the unit interval. In the second approach, principal component analysis (PCA) is applied to points on the boundaries, followed by a quantile transformation. For both approaches, the transformed variables become the degrees of freedom, naturally bounded to [0, 1]. The PCA method has the additional benefit of dimensionality reduction, with high expressiveness for a small number of parameters. The methods are demonstrated via Bayesian optimization for good alpha-particle confinement with guiding-center tracing inside the optimization loop, using asynchronous parallelization. These optimizations yield stellarator configurations with excellent fast-particle confinement in fields that can be far from quasisymmetric or quasi-isodynamic.

Magnesium ions play an essential role in many biological processes but remain challenging to model in biomolecular simulations. Despite considerable scientific effort, classical force fields fail to simultaneously reproduce key structural, thermodynamic and kinetic solution properties, likely due to their inability to explicitly account for quantum many-body effects. Here, we develop and systematically benchmark MACE neural network potentials (NNPs) for aqueous MgCl$_2$ solutions trained on revPBE-D3/zd and revPBE0-D3/zd density functional theory reference data and assess their ability to reproduce a broad range of experimental solution properties including the structure of the first hydration shell, diffusion coefficient, activity derivative, water-exchange rate and mechanism as well as solvation free energy. Both NNPs accurately reproduce the octahedral structure of the first hydration shell, ion pairing properties and diffusion coefficients. Combining the NNPs with transition path sampling and other enhanced sampling techniques allows us to capture the rare event of water exchange in the first hydration shell of Mg$^{2+}$ revealing a dissociative exchange mechanism. Transition interface sampling yields exchange rates within one order of magnitude of experiment, representing a substantial improvement over classical dissociative force fields. In contrast, the NNP-derived solvation free energy significantly underestimates the experimental value, revealing a limitation of the present local NNP architectures for describing ion solvation thermodynamics. Our results demonstrate that DFT-trained NNPs can accurately describe Mg$^{2+}$ hydration structure, diffusion, ion pairing, and exchange kinetics, while highlighting the need for explicit long-range electrostatic treatments to achieve quantitative agreement with experimental ion solvation free energies.

Many industrial applications and biological scenarios involve the interdiffusion of two polymeric species. Motivated by biological subcellular source-driven processes, we study polymer-polymer interdiffusion problems in the absence or the presence of a polymeric source, for both unentangled and entangled scenarios. Utilizing a two-fluid formalism, we arrive at scaling relations, self-similar reductions, and analytical solutions, which are confirmed with one- and two-dimensional numerical simulations. The introduction of a source term breaks the self-similar structure, modifying the boundary conditions and the domain of integration. Nevertheless, we show that the front characteristics of the diffusing droplet exhibit similar spatial structures as in the absence of a source. Our results allow deeper understanding of polymer-polymer interdiffusion and nonlinear transport, especially in the presence of a source.

Electric field control of magnetic order in two-dimensional (2D) van der Waals magnets is a central goal for low-power spin-based technologies. In the ambient-stable antiferromagnet CrSBr, strong magnetic anisotropy and robust exciton-spin coupling provide a favorable platform, yet deterministic electric field control of its magnetic phases has not been achieved. Here we demonstrate electric-field-driven reversible switching between antiferromagnetic and ferromagnetic states in dual-gated bilayer CrSBr without intentional carrier doping. In parallel, photoluminescence measurements resolve a tightly bound interlayer exciton with an intrinsic dipole moment of only ~1 e angstrom. The electric field dependence of the magnetic phase transition reveals two coexisting mechanisms: a linear magnetoelectric effect in the antiferromagnetic state and an electric-field-modulated interlayer exchange coupling. Their interplay accounts for the asymmetric evolution of the critical magnetic field. Our results establish bilayer CrSBr as a promising 2D material for electrically controlled spin-optoelectronic functionalities.

This study establishes a route to the Hartree--Fock (HF) limit for molecules and solids within the linearized augmented plane wave (LAPW) framework. We remove current limitations of the standard LAPW approach to nonlocal exchange by constructing radial basis functions and core orbitals consistently with the HF Hamiltonian. The presented method yields total energies of molecules and solids with a precision of a few $μ$Ha, and we use it to provide reference data for 14 semiconductors and insulators. For the systems considered in this study, the standard approach based on (semi)local potentials for constructing radial basis functions and core orbitals remains highly precise for practical relative energies, including molecular and solid-state formation energies and Si self-interstitial defect formation energies. More broadly, the results provide stringent all-electron benchmarks for basis-set and pseudopotential assessment, improve error control in hybrid-functional calculations within LAPW, and open the way to X-ray spectroscopy simulations within LAPW based directly on hybrid-functional core orbitals.