AI for Science

Motivated by the privacy, sensitivity and sharing limitations of health data, we present a comprehensive pipeline for inference of Bayesian mixture models within a federated learning setting, i.e. when data cannot be fully shared or pooled across compute nodes. We adopt a Consensus Monte Carlo (CMC) approach, in which an MCMC algorithm is run independently within each data silo to estimate local posterior distributions, which are then aggregated to approximate the posterior over the full data. The variational CMC approach of Rabinovich, Angelino and Jordan (2015) [1] frames the aggregation step as a variational inference problem, but their application to mixtures assumes the number of clusters and key mixture parameters to be known. Our main methodological contributions are: (i) an extension of variational CMC to over-fitted Bayesian mixture models that infer the number of clusters and all model parameters, without requiring conjugacy; (ii) novel cluster-matching algorithms suitable for cross-silo settings in which not every cluster appears in each local dataset; (iii) a number of inference strategies for the aggregation step, matched to different federated learning constraints; and (iv) guidelines for choosing among these in practice. A comprehensive simulation study validates the framework and allows us to compare to state-of-the-art federated learning alternatives. Notably, we show that when the composition of local datasets reflects the underlying clustering structure in the data, our approach can recover small clusters with greater accuracy than standard MCMC applied to the pooled data. We illustrate the framework on large-scale electronic health record data, identifying multi-morbidity patterns in a British geriatric population.

We consider contraction of Bayesian posterior distributions in nonparametric settings where coefficients of a function over a basis or dictionary are given priors with $p$--exponential tails, including Laplace tails $(p=1)$ and heavier tails $(p<1)$. It is shown that contraction rates improve as $p$ decreases and that full adaptation to smoothness, up to logarithmic factors, is obtained in an appropriate $p\to 0$ regime. As applications, we consider both series priors in white noise regression and shallow ReLU neural networks in random design regression. In particular, we show that overparametrised shallow ReLU networks can adapt to any regularity $0\le β\le 2$. Through a simulation study, we show strong empirical agreement with the behavior predicted by our theory.

We introduce Vistas, a tool for visualizing high-energy particle physics collisions simulated by the Pythia Monte-Carlo event generator. Vistas utilizes the browser-based event display framework Phoenix to show distinct computational stages of a high-energy collision event simulation: the hard process, parton shower, hadronization, and particle decays. Particles produced from each of these stages are represented as lines in an interactive three-dimensional graph structure, where each line is along the direction of its particle's three-momentum vector. The event can be rotated, translated and zoomed, and details for each particle can be accessed by selecting the relevant particle line. Additionally, particle lines from all stages of the simulation can be toggled on and off and can be filtered by particle-level kinematic selection requirements. This interactive environment provides an intuitive interpretation of Pythia simulation output, including detailed features such as color flow, beam remnants, and multiple parton interactions, making it a useful tool in physics education settings, from outreach activities to graduate particle-physics courses.

Charged-particle tracking -- reconstructing trajectories from sparse detector measurements -- is a fundamental high-energy-physics inference problem and a canonical example of learning under extreme combinatorial ambiguity. At the High-Luminosity Large Hadron Collider (HL-LHC), tracking must remain accurate and efficient despite unprecedented collision densities. Graph neural networks perform strongly, but incur substantial costs from graph construction and processing, while transformer-based approaches rely on auxiliary stages that prevent end-to-end optimization. To address this, we present HEPTv2, an end-to-end point-transformer architecture that reconstructs tracks from detector hits in one trainable pipeline. HEPTv2 combines a locality-aware point encoder with a track decoder that predicts complete trajectories without graph-building, clustering, or filtering. The encoder uses locality-sensitive hashing in detector coordinate space to preserve tracking-relevant geometry while enabling efficient local attention. The decoder resolves ambiguities through sectorized decoding and direct hit-to-track prediction under joint encoder-decoder supervision, allowing the full pipeline to be optimized end-to-end. On TrackML, HEPTv2 achieves 98.6% double-majority tracking efficiency at a 0.8% fake rate, while requiring only $\sim$15~ms inference time and 0.4~GB peak memory per event on a NVIDIA A100 GPU. Latency and memory scale approximately linearly for events with up to $5\times10^5$ hits. HEPTv2 establishes a new state of the art in the accuracy-latency trade-off, improving efficiency by 4.5% over the strongest prior transformer and by 1.1--2.2% over optimized graph-based pipelines, while reducing latency by factors of 7 and 38--52, respectively. These results show end-to-end transformers can deliver the accuracy and efficiency required for real-time particle reconstruction at the HL-LHC.

Inverse problems for differential equations arise throughout science and engineering, where one seeks to infer unknown model parameters from noisy or incomplete observations. Traditional numerical methods for these problems are often computationally expensive, particularly in Bayesian settings where evaluating the likelihood becomes costly for complex forward models and high-dimensional parameter spaces. To address this challenge, we introduce DeepGaLA, a neural-network surrogate for differential equation solvers that provides uncertainty-aware predictions, reducing overconfident inference when training data are limited. To evaluate the fidelity of the surrogate-induced posterior approximations in practice, we show that a short run of delayed-acceptance Markov chain Monte Carlo can serve as an effective diagnostic. Across a range of numerical experiments, DeepGaLA delivers forward-model approximations with accuracy comparable to established Gaussian-process surrogates, while better maintaining efficiency as parameter dimension grows. Moreover, it can incorporate differential-equation constraints, including in nonlinear settings. Overall, these results indicate that uncertainty-quantified neural surrogates can enable scalable and reliable Bayesian inference for inverse problems in complex systems.

Reservoir computing offers a lightweight framework for forecasting dynamical systems but may struggle to capture long-range dependencies due to limited representational capacity. Conventional reservoir computing recurrently uses trainable reservoirs with hyperparameter sensitivity, while the next-generation reservoir computing removes recurrence at the cost of rapidly growing feature dimensions. Here, we develop Kolmogorov-Arnold Reservoir Computing (KARC), which replaces reservoirs with explicit basis-function expansions inspired by the Kolmogorov-Arnold representation theorem. We rigorously show that KARC is a lightweight design of Kolmogorov-Arnold networks (KANs), preserving the potential expressive capacity of KANs while admitting efficient closed-form training of reservoir computing. At comparable cost, KARC outperforms existing reservoir computing methods on challenging benchmarks including partial differential equations. It can also be integrated with generative diffusion models for text-to-image generation. This work thus establishes a principled bridge between reservoir computing and KANs, enabling efficient and high-fidelity dynamical system forecasting.

Physics-Informed Neural Networks (PINNs) solve Partial Differential Equations (PDEs) by embedding physical laws into neural network training. However, their performance suffers from unstable convergence, training plateaus, and strong sensitivity to architectural and optimization hyperparameters due to the highly non-convex and multi-term structure of the physics-informed loss. In this setting, the outer-loop hyperparameter search is a noisy and black-box optimization problem over heterogeneous parameters, where classical local or gradient-based strategies are easily trapped in suboptimal regions. Evolutionary algorithms, with their population-based exploration and ability to handle mixed, non-differentiable search spaces, provide a more robust mechanism for discovering promising configurations. We propose and investigate a two-stage approach based on evolutionary algorithms that combines exploration and exploitation parts of PINNs training to improve solution accuracy and robustness under fixed computational budgets. In the first stage, we perform low-fidelity training runs with truncated epochs to rapidly screen candidate configurations, treating hyperparameter selection as a black-box outer-loop problem. In the second stage, only the most promising candidates are fully trained with standard gradient-based optimizers to refine the solution. Evaluated on three popular problems, namely Advection, Klein-Gordon and Helmholtz equations, our method consistently outperforms standard training and achieves significantly lower mean error within constrained computational resources.

Despite the theoretical appeal of their non-reversibility, to date, no Piecewise Deterministic Markov Process (PDMP) samplers have been developed that scale better than $\mathcal{O}(\sqrt{d})$ in computational complexity with respect to the target dimension $d$. We prove that this is a fundamental limitation by establishing an $Ω(\sqrt{d})$ lower bound on the algorithmic complexity of PDMP samplers in a standard setup. By relaxing the assumption that the target density must remain invariant at all continuous times, we then demonstrate how to bypass this barrier. Specifically, we introduce a novel PDMP sampling scheme and show that it achieves an empirical complexity of $\mathcal{O}(d^α)$, where $α\in [0.2, 0.3]$ for Gaussian-tailed targets. In addition, this PDMP scheme is locally adaptive in both trajectory length and distance between velocity updates.

The matrices arising from large scale $N$-body problems can be efficiently represented using hierarchical matrices, whose key idea is that the admissible off-diagonal sub-matrices can be well approximated by low-rank matrices across a hierarchy of matrix partitions. HODLR (Hierarchical Off-Diagonal Low-Rank) matrices are a subclass of hierarchical matrices in which all off-diagonal submatrices at every level of a recursive binary partition are low-rank. In this article, we present a neural network that learns the inverse operation of HODLR matrices based on the fast direct solver for HODLR matrices developed by Ambikasaran and Darve (2013). We further extend the architecture to learn nonlinear solution operators associated with PDEs by replacing some of the linear layers with deep sub-networks. We demonstrate the performance of the proposed architecture by performing a comprehensive set of experiments that include (i) solving a linear problem such as the Fredholm integral equation of the second kind, (ii) solving PDEs such as the nonlinear Schrödinger equation, Burgers' equation, and the steady-state Darcy's flow equation, (iii) generalization study across varying parameter values, (iv) comparing the inference time of the proposed network with the run time of a classical numerical solver, and (v) comparing the proposed network with some of the existing neural operator learning networks.

Any linear space of square matrices has an associated eigenvector variety. Its points are eigenvectors of matrices from that linear space. We present a systematic study of eigenvector varieties, with focus on Lie algebras and Hamiltonians of quantum systems.

Characterizing the features of a Hamiltonian that governs a quantum system serves as a fundamental subroutine of quantum device calibration, signal sensing, and error correction. Recent works proposed protocols have achieved the optimal Heisenberg-limited scaling learning ansatz-free Hamiltonians from their real-time evolutions without fully specifying interaction structures. However, these protocols rely on both deep circuits with interleaving probes and control, and extremely short time resolution, making them difficult to implement on near- and intermediate-term in situ quantum experiments. In this work, we propose a computationally efficient, control-free, and ancilla-free algorithm that uses only Pauli product state preparation and measurement, and learns an ansatz-free Hamiltonian $H$ with $||H||\leqΛ$ in total evolution time of $Θ(\fracΛ{ε^2}\log(\fracΛε))$. The evolution time cost of our algorithm is optimal for any control-free protocols as we further prove a lower bound of $Ω(\fracΛ{ε^2}\log(\fracΛε))$. Technically, our method introduces a randomized-sampling framework that combines band-limited kernel-based time sampling with a displacement sieve for Hamiltonian structure learning. The characteristic probe time resolution depends only on $Λ$ instead of $\varepsilon$, which makes our protocol especially appealing in the high-precision regime for sensing and calibration applications. We also show that the algorithm maintains the same asymptotic total evolution time in the presence of state-preparation-and-measurement (SPAM) noise when the Hamiltonian is local after calibration. Our results demonstrate the fundamental cost of experimentally friendly Hamiltonian learning and provide a practical route to rigorous in situ characterization of near-term quantum platforms.

Highly polarized 3He ensembles prepared by metastability-exchange optical pumping (MEOP) have been widely used in precision measurements and fundamental physics. Metastability-exchange (ME) collisions, serving as the basis of MEOP, are traditionally described in terms of atomic orientation, while the significant contributions of metastable alignment tensor at high polarization remain unexplored. In this work, we develop a linearized model under mean-field approximation to investigate alignment tensor effects in highly polarized 3He , which originate from the metastable F = 3/2 manifold and are revealed through ME-induced relaxation and frequency shift. By means of free-induction-decay (FID) measurements, a pronounced dependence on nuclear polarization is experimentally observed in the response of the ground-state-metastable hybrid 3He ensembles to the external magnetic field. Furthermore, after obtaining the characteristics of tensor-induced phenomena, we demonstrate good agreement between the experiment and the theory. This work advances the understanding of nuclear spin dynamics in highly polarized 3He using MEOP. It further provides applications in systematic error correction of high-accuracy magnetometry, as well as in optimal protocol for the generation of nuclear spin-squeezed states.

Helium-3 nuclear spins form an exceptionally stable quantum system with extremely long coherence time, offering exciting opportunities for quantum technologies. In particular, nuclear spin-squeezed states promise enhanced precision for sensing tasks and tests of new physics. A central challenge for all these applications is the realization of a controllable light-nuclear spin interface. Here we experimentally demonstrate such an interface by exploiting metastability-exchange collisions in a low-pressure helium-3 gas cell at room temperature. A radio-frequency discharge produces a small population of metastable atoms that both enables efficient optical pumping and mediates an effective Faraday interaction between the collective nuclear spin and an optical probe. We quantitatively characterize the strength of this interaction as a function of the nuclear polarization, applied magnetic field, and probe-beam parameters. Moreover, we show that using a multi-pass cell enhances this interaction by effectively increasing the optical depth. Extrapolating to a tenfold increase of the probe power used in the present experiment, we project a measurement-induced squeezing rate of 0.52 s$^{-1}$. Our results provide a practical pathway for optical access to helium-3 nuclear spins and open prospects for generating long-lived, macroscopic nuclear spin-squeezed states for quantum metrology.

We develop QCPIKAN, the first quantum-classical physics-informed Kolmogorov-Arnold network designed to solve partial differential equations (PDEs). Built upon Chebyshev-polynomial KAN layers and parameterized quantum circuits, this hybrid framework embeds physical constraints into the training loss to enforce physical consistency. Our theoretical investigations grounded in approximation theory prove that this design accelerates high-frequency error convergence to an exponential rate and effectively mitigates numerical dispersion. We validate the framework across three typical seepage scenarios in porous media, including single-phase flow, component transport and two-phase flow. Compared with existing quantum-classical physics-informed neural networks, QCPIKAN achieves superior performance in global prediction accuracy, local error control, dynamic evolution tracking and displacement front localization. This work provides a robust and efficient alternative for solving complex PDEs.

We develop a structure-oriented randomized neural network framework, termed SO-RaNN, for the Poisson-Nernst-Planck (PNP) system and the Poisson-Nernst-Planck-Navier-Stokes (PNP-NS) system. The decoupled linearized subproblems are solved iteratively by randomized neural networks in a space-time framework. For the concentration variables, a pointwise cut-off is used to enforce positivity at the value level, and discrete mass-scaling factors are computed at selected correction instants and interpolated in time, so as to ensure exact mass matching at those instants and to promote approximate mass preservation between them. To introduce an auxiliary discrete dissipation mechanism, we further employ an SAV-type post-processing correction, which yields monotonicity of the SAV auxiliary variable under the ideal SAV update. For the PNP-NS system, a structure-preserving randomized neural network (SP-RaNN) is used for the velocity field, so that the velocity approximation satisfies the incompressibility constraint pointwise by construction. On the theoretical side, we derive residual-based estimates for the raw, uncorrected RaNN solvers of the linearized subproblems, formulate a conditional local-in-time convergence result for the raw outer Picard iteration of the PNP system, and analyze the value-level positivity correction together with the mass-correction and SAV post-processing steps. For the PNP-NS system, we establish an approximation result for the SP-RaNN space and provide a conditional error statement for the corresponding linearized Oseen-type problem. Numerical experiments demonstrate approximation accuracy in the source-driven manufactured tests and illustrate the intended value-level positivity correction, selected-time mass matching, computed free-energy curves based on the final gauge-fixed potential, and divergence-free approximation in benchmark tests.

This chapter reviews recent advances in Scientific Machine Learning (SciML) for modeling coupled fluid flow and transport phenomena governed by the incompressible Navier-Stokes and scalar transport equations. Such systems, found in applications like turbidity currents and thermal convection, feature strong nonlinear coupling and multiscale behavior that make high-fidelity simulations computationally expensive. To address this, the chapter surveys state-of-the-art SciML methods for building efficient surrogate models, including linear reduced-order techniques based on Singular Value Decomposition (such as Dynamic Mode Decomposition) and nonlinear neural network approaches like Physics-Informed Neural Networks (PINNs) and $β$-Variational Autoencoders ($β$-VAEs). It first covers the authors' work combining these models with High Performance Computing strategies, including Adaptive Mesh Refinement/Coarsening (AMR/C) and scientific floating-point data compression. It then presents two new contributions: surrogate modeling of turbidity currents via PINNs, and the extraction of disentangled nonlinear modes from thermal flows using $β$-VAEs. Governing equations and representative benchmarks, including lock-exchange flows and Rayleigh-Bénard convection, illustrate these methodologies. The chapter is intentionally long, covering both the mathematical and physical foundations of coupled fluid flow and the computational aspects of state-of-the-art modeling. Overall, it demonstrates how SciML enables fast, accurate approximations of complex coupled systems within the specific data regimes and modeling assumptions considered, while substantially reducing computational cost relative to full-order simulations. Broader capabilities such as real-time prediction and uncertainty quantification remain active research directions whose feasibility depends strongly on the problem at hand.

Quantum computers promise to solve the electronic structure problem for a large class of molecules. However, the performance of relevant quantum algorithms hinges on preparing initial states with substantial overlap with the target eigenvector. For classically challenging molecules with strong electron correlation, starting from multi-reference states, such as complete active space (CAS) wavefunctions is necessary. Unfortunately, the most advanced state preparation protocols applied to such states result in a gate complexity that scales exponentially with the active space size $d$. In fact, even encoding a CAS state classically is traditionally believed to be intractable for chemically relevant systems. Here, we draw insights from the recently introduced Quantum Paldus Transform (QPT) to show that there exists an efficient classical representation of CAS states and to design a new state preparation routine outperforming previous ones. The QPT represents a transformation from the Fock basis to a friendlier symmetry-adapted basis. Our main contribution consists in showing that CAS states expanded in this basis can efficiently be represented as a matrix product state (MPS) with a bond dimension scaling as $O(d^2)$. One can then efficiently load the MPS on a quantum computer and use the inverse QPT to transform the state to the Fock basis. Moreover, our method can easily be extended to the efficient preparation of CAS states in first quantisation with similar complexity. Crucially, we demonstrate that the complexity of both state preparation protocols only grows polynomially as $O(d^3)$ , which constitutes to the best of our knowledge an exponential improvement over the state of the art.

Can intelligence be measured? We propose that intelligence can be defined as the lawful amplification of rare but valid futures: a system increases the probability of outcomes that would be unlikely under passive dynamics but remain admissible under the constraints of the domain. We start with the premise that an intelligent system must model the world and its own place within it. Because the system is part of the world it models, this leads naturally to recursive self-simulation: the system represents futures in which its own actions are part of the trajectory. Our central results give a necessity statement and a conditional near-sufficiency statement connecting this architecture to a precise thermodynamic measure of lawful amplification of rare-valid futures: high rare-valid lift is impossible unless the internal simulation identifies rare-valid futures with high fidelity; conversely, when rare-valid fidelity is high and the simulation contains an effective policy, the achievable lift approaches the actuation-limited optimum. Thus recursive self-simulation is not merely a plausible feature of intelligence but, under the stated assumptions, is necessary and nearly sufficient for high thermodynamic intelligence. The resulting framework makes intelligence measurable on a universal scale, from passive matter and feedback controllers, large language models, and humans as text generators to Maxwell-demon-like information engines.

Laser-driven lightsails have emerged as a promising route for accelerating ultralight spacecraft to high speeds using beamed optical energy. Realizing this concept pushes the limits of light-matter interaction, materials science, structural engineering, and nanomechanical design. A central challenge is to create nanophotonic reflectors that combine ultralow mass, large illuminated area, and survival under high optical power densities. No previous experiment has combined these constraints in a single structure sufficient to produce measurable radiation-pressure displacement. Here, we report the largest subwavelength tethered lightsails to date: nanoscale-thickness, millimeter-wide silicon nitride membranes patterned with billions of holes. Despite their subwavelength thickness, they achieve 99% reflection through resonant photonic modes, combining ultralow areal density with high reflectivity. Their compliance enables radiation-pressure displacements of up to 1.75 micrometer, a 50,000-fold increase over previous lightsail optomechanical responses. These thin mirrors are shown to withstand and maintain high reflectivity under directed laser intensities comparable to optical intensities at the surface of the Sun. Together, these results establish a testbed for high-power nanophotonics, directed-energy systems, and light-driven propulsion, defining the practical limits of ultrathin photonic materials under intense optical loading.

Quantum error-correcting codes (QECs) are essential components quantum computation and have deep connections to quantum phases of matter. A key obstruction to passive self-correcting QECs is the presence of string logical operators, which can generate logical errors through constant-energy-barrier processes. Haah's Codes (fracton codes) showed that three-dimensional stabilizer codes can forbid such string logical operators, but their translation-invariant structure supports self-similar fractal logical operators with a logarithmic energy barrier. We introduce the qutrit random cubic codes, a family of local qutrit Calderbank-Shor-Steane stabilizer Hamiltonians with similar cube-check structure as Haah's Code 1 but built from spatially varying stabilizers. We prove that these models retain the no-string property and numerically observe that they have properties distinct from translation-invariant fracton codes: the smallest ground-state degeneracy exponent is $k=2$ for odd $L$ and $k=4$ for even $L$; noncontractible plane-logical operators span the entire logical space; and charge-push diagnostics show that the self-similar fractal operators are absent. These results demonstrate that constrained randomness can fundamentally change the nature of stabilizer codes and improve their self-correction properties. They further point to broader families of quantum error-correcting codes and quantum phases beyond canonical topological and fracton orders.

In this article, we present four different $1+1$D quantum models that realize the Yang-Lee (YL) phase transition under a deformation that preserves $PT$ symmetry. These are the antiferromagnetic Ising spin chain in transverse and longitudinal magnetic fields, the massive Schwinger model, the Blume-Capel model, and the three-state quantum clock model. Using the state-operator correspondence, we identify the YL critical point, compute the scaling dimensions of the lowest operators in each model, and find perfect agreement with the exact results for the YL criticality in two dimensions. Using bosonization for the Schwinger model and the Polyakov-Hubbard transformation for the other models, we show that in all of these quantum models the YL critical point is described, as expected, by a massless bosonic field with an $i ϕ^3$ interaction. In the quantum clock model, this critical field interacts with a massive bosonic field, and we identify the massless and massive states in the Hamiltonian spectrum. In addition, we numerically compute the two-point function of $ϕ$ at the Yang-Lee critical point and show that it grows with distance, in agreement with theoretical expectations.

A variational principle for quantum-state distinguishability is established in many-body systems with generalized symmetries, including noninvertible cases described by fusion categories. Standard fidelity and symmetry-resolved diagnostics emerge as coarse-grained limits of a more refined operational structure. When symmetry actions terminate at entanglement cuts, distinguishability is governed by boundary tube algebras within a symmetry-constrained measurement resource theory. The physically admissible instruments are characterized by complete positivity, entanglement-cut locality, boundary-module covariance, and sequential stability. The resulting optimal measurement structure is uniquely fixed by the center of the boundary tube algebra, $\mathcal{A}_{\mathrm{phys}} = Z\!\left(\mathrm{Tube}_{\mathcal{C}}(\mathcal{M}_A)\right)$, whose primitive idempotents define tube-sector probabilities that refine fidelity-based and symmetry-resolved descriptions. The associated tube positive-operator-valued measures (POVM) are extremal and yield optimal one-shot hypothesis-testing distinguishability under symmetry constraints. The construction is universal across fusion categories and independent of microscopic realization.

Studies of integrable systems have profoundly deepened the fundamental understanding of quantum many-body physics. While equilibrium properties such as ground states and thermodynamics can often be characterized efficiently, accurately characterizing nonequilibrium integrable dynamics remains a significant challenge. Here, we address this problem in the "Rule 201" quantum cellular automaton, an integrable Trotterization of the PXP Hamiltonian. Using the tensor-network approach of the influence matrix, we develop local conditions called generalized zipper conditions that allow exact solutions of local dynamics. We also introduce a numerical bootstrap method for solving influence matrices with finite but relatively large bond dimensions. This uncovers a rich landscape of nonequilibrium behavior exhibiting initial-state dependence. As an example, we investigate the fate of persistent oscillating dynamics under local non-integrable perturbations, and present analytical results for non-thermal relaxation constrained by conservation laws. We also obtain numerically exact results for entanglement growth across a broad class of initial states. Furthermore, from an information-theoretic perspective, we identify a refined structure of multitime correlations termed the hidden Markov order: the memory encoded in the dynamics separates into finite-length and long-range distributed components, which becomes transparent in an exact split-index matrix-product-state representation of the influence matrix. Our approach enables unified investigations of nonthermalizing and thermalizing regimes of nonequilibrium dynamics within a single analytically tractable model, and can be tested experimentally in state-of-the-art quantum simulators such as Rydberg atom arrays.

In this paper, we study the statistical field-theoretic renormalization of active flocks via the MSRDJ action formulation for stochastic systems, focusing on the Toner-Tu theory of `Malthusian flocks', or polar-ordered, momentum non-conserving active fluids where relaxation times for density fluctuations are so short that they can be eliminated as a hydrodynamic variable. Working in the limit of isotropic diffusion in two spatial dimensions, we compute the renormalization of the couplings and their anomalous dimensions to all orders, facilitated by a non-linear realization of a generalized \textit{Galileon} symmetry and its associated Ward identities. We find a range of behavior depending on the parameters of the theory. If $κ$ is the diffusion coefficient and $Δ$ is the variance of the noise, we find a line of fixed points and a marginal vertex instability at $Δ/κ= 2π$. This instability separates Gaussian, and strongly interacting, symmetry-protected gapless phases, realizing non-equilibrium critical behavior beyond conventional Wilson--Fisher criticality. The existence of gapless excitations in both phases can be traced to the soft (Adler zero) theorems associated with the generalized Galileon symmetry, and implies the persistence of long range order when $Δ/κ$ is below the critical value. We revisit and contextualize various claims and counter-claims in the literature in light of our findings, and discuss extensions of our analysis to anisotropic diffusion, and towards flocks where density fluctuations are reintroduced.

Comprehensive information on cloud microphysical process rates from numerical simulations allows for better understanding of precipitation formation pathways and aerosol-cloud interactions. However, resource limitations often make it impractical to include all microphysical process rates in the model output, limiting in-depth analyses. To address this shortcoming, we introduce PRecover, a data-driven post-processing approach to recover microphysical process rates that are not stored during runtime from standard output of a numerical weather prediction model. In particular, we train random forests, gradient boosting models, and feed-forward neural networks to recover microphysical process rates from a two-moment bulk microphysics scheme in the ICOsahedral Nonhydrostatic (ICON) model. We use cloud variables as input, obtained from high-resolution simulations in a limited-area setup over Europe. Warm-rain and ice microphysical process rates are recovered with a two-step classification-regression approach for both instantaneous and accumulated process rates. As a physics-based baseline, we assess whether process rates can be directly recalculated from stored ICON output variables. Accurate recalculation is possible for process rates such as accretion and self-collection but not for the autoconversion, rain melting or heterogeneous ice nucleation rate. Using PRecover, we successfully recover most of the process rates that are accumulated over output time steps of 10 minutes or less, but the values are increasingly difficult to recover for rates accumulated over longer accumulation intervals. To quantify predictive uncertainty, we provide calibrated prediction intervals through conformalized quantile regression. We demonstrate spatial transferability of the models with two case studies over different regional domains and simulation settings unseen during training.

We investigate the seasonal phase locking of the El Niño-Southern Oscillation (ENSO) in a linear stochastic recharge oscillator (SRO), a damped oscillator with additive noise and a time-dependent growth rate. Phase locking is reflected in the seasonality of the variance of the sea surface temperature anomaly (SSTA). In general, energy drives such a change, whereas entropy governs whether it occurs; phase locking is thus subject to both an energy- and an entropy-based constraint. We quantify this entropy-based constraint using a thermodynamic uncertainty relation (TUR), a fundamental inequality in stochastic thermodynamics. The TUR constrains the tendency of the SSTA variance by the partial entropy production rate, which is dominated by the ratio of forward and backward transition probabilities and quantifies the irreversibility of SSTA transitions. The growth rate governs this irreversibility: its extrema occur in boreal autumn and late winter, and the entropy production rate peaks at both times. These peaks relax the TUR constraint on the tendency of the SSTA variance, so that the variance itself can peak in boreal winter, consistent with observed ENSO phase locking. Conversely, when irreversibility is insufficient, ENSO cannot grow or decay. If this irreversibility were interpreted as dissipated energy, the constraint on ENSO growth and decay would require this dissipation to be exported from the equatorial Pacific. A more realistic model is needed to test this hypothesis and to further explore the physical connection between entropy and dissipated energy.

Diamond hosts optically active point defects central to quantum technologies, yet the carbon self-interstitials introduced during growth and irradiation compete with them and form new defects whose configurational landscape is poorly charted, as subtle energy differences govern the competing minima and pathways. Here we build an interstitial-focused dataset by active learning and benchmark three machine-learning interatomic potentials -- GAP, NEP and the equivariant MACE -- against density functional theory for energies, forces and migration barriers. MACE reproduces the reference energetics and relative stabilities, whereas the others can misorder the ground states. Annealing molecular dynamics with the validated potentials uncovers a series of previously unreported carbon interstitial clusters, from di- to octa-interstitials -- several introducing in-gap states of interest as colour centres -- and shows that their metastability is governed by kinetically accessible pathways rather than energetic ordering. These results chart the interstitial defect landscape and accelerate defect discovery for quantum technologies.

Neuroevolution Potential (NEP) is one of the most efficient machine-learned interatomic potential frameworks for large-scale atomistic simulations. However, its original training strategy remains computationally demanding, limiting systematic exploration of model architectures and training protocols. Here, we present TorchNEP, a PyTorch-based implementation of NEP that combines analytically derived gradients, adaptive optimization, and a two-stage training strategy. TorchNEP accelerates training by more than two orders of magnitude while maintaining full compatibility with existing NEP models. We further show that the improvement in predictive accuracy primarily originates from the two-stage training protocol rather than the optimization algorithm itself. Across diverse benchmark datasets, TorchNEP consistently improves force and stress predictions while maintaining comparable or improved energy accuracy. Benchmark evaluations on elemental and alloy systems demonstrate enhanced predictive performance for both atomic configurations and key materials properties. Furthermore, we show that increasing model complexity does not necessarily improve predictive performance despite reducing training errors. Overall, TorchNEP provides an efficient and flexible training framework for developing more accurate and robust machine-learned interatomic potentials.

Density-potential inversion for periodic systems within Moreau-Yosida-regularised density-functional theory is investigated, both theoretically and numerically. We develop the framework in a periodic homogeneous Sobolev space and use it to recover the exchange-correlation potential of Kohn-Sham theory through a limiting procedure. A key analytical ingredient is the proof of lower semicontinuity of the non-interacting kinetic-energy functional in the chosen topology. The proximal mapping, together with its algorithmic evaluation, plays a central role in the resulting inversion scheme. Numerical experiments illustrate the performance and properties of the method for both the Kohn-Sham and Gross-Pitaevskii equations.

The tunability and control of topological edge/surface states are crucial for the development of new device applications. In this work, by combining first-principles calculations and Wannier-based tight-binding methods, we show the emergence of quantum spin Hall phases in van der Waals heterostructures formed by stacking two trivial quintuple layers from the Bi$_2$Te$_3$ family. We demonstrate the tunability of the edge states under interlayer strain and external electric field effects, suggesting the possibility of switching topological edge states on/off by external control. Additionally, the quantum spin Hall edge channels remain robust against interlayer twist, highlighting their stability against external perturbations. Our results provide a new way to create and manipulate two-dimensional topological phases in systems based on Bi$_2$Te$_3$ family, which can be valuable for practical applications, such as topological field effect transistors and spintronic devices.