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At least 127 records · Page 7

Signal-preserving CMB component separation with machine learning

Analysis of microwave sky signals, such as the cosmic microwave background, often requires component separation using multifrequency methods, whereby different signals are isolated according to their different frequency behaviors. Many so-called blind methods, such as the internal linear combination (ILC), make minimal assumptions about the spatial distribution of the signal or contaminants, and only assume knowledge of the frequency dependence of the signal. The ILC produces a minimum-variance linear combination of the measured frequency maps. In the case of Gaussian, statistically isotropic fields, this is the optimal linear combination, as the variance is the only statistic of interest. However, in many cases the signal we wish to isolate, or the foregrounds we wish to remove, are non-Gaussian and/or statistically anisotropic (in particular for the case of Galactic foregrounds). In such cases, it is possible that machine learning (ML) techniques can be used to exploit the non-Gaussian features of the foregrounds and thereby improve component separation. However, many ML techniques require the use of complex, difficult-to-interpret operations on the data. We propose a hybrid method whereby we train an ML model using only combinations of the data that , and combine the resulting ML-predicted foreground estimate with the ILC solution to reduce the error from the ILC. We demonstrate our methods on simulations of extragalactic temperature and Galactic polarization foregrounds and show that our ML model can exploit non-Gaussian features, such as point sources and spatially varying spectral indices, to produce lower-variance maps than ILC—e.g., reducing the variance of the B-mode residual by factors of up to 5—while preserving the signal of interest in an unbiased manner. Moreover, we often find improved performance even when applying our ML technique to foreground models on which it was not trained. Published by the American Physical Society 2025

McCarthy, Fiona (ORCID:0000000253893565)↗

Flexible CO 2 Sensor Architecture with Selective Nitrogen Functionalities by One‐Step Laser‐Induced Conversion of Versatile Organic Ink

Abstract Nitrogen‐containing carbons (NC) are a class of sustainable materials for selective CO 2 adsorption. A versatile concept is introduced to fabricate flexible NC‐based sensor architectures for room‐temperature sensing of CO 2 in a one‐step laser conversion of primary films cast from abundant precursors. By the unidirectional energy impact in conjunction with depth‐dependent attenuation of the laser beam, a layered sensor heterostructure with a porous transducer and active sensor layer is formed. Comprehensive microscopic and spectroscopic cross‐sectional analyses confirm the preservation of the high content of imidazolic nitrogen in the sensor. The performance is optimized in terms of material morphology, chemical composition, and surface chemistry to achieve a linear relative resistive response of up to Δ R / R 0 = −14.3% (10% of CO 2 ). Thermodynamic analysis yields Δ ads H values of −35.6 and 34.1 kJ·mol −1 for H 2 O and CO 2 , respectively. The sensor is operable even in humid environments (e.g., ∆ R / R 0,RH = 80% = 0.53%) and shows good performance upon strong mechanical deformation.

flexible gas sensors↗

Polymorphism and Negative Linear Compressibility in Pyrazine-d4

Pyrazine (1,4-diazine) is a widely used linker in coordination polymers, molecular magnets, and metal–organic frameworks, yet its solid-state polymorphism is controlled by weak C–H···N interactions. Using variable-temperature and high-pressure neutron diffraction, a previously unrecognized low-temperature transition to phase IV is identified, showing that the form stabilized under pressure can also be accessed below ∼90 K at ambient pressure in the perdeuterated compound. The transition from phase III → IV involves a symmetry-breaking lattice distortion driven by the reorganization of C–H···N hydrogen bonds, accompanied by negative linear compressibility, which is primarily accommodated through the reduction in void-space within the structure. Structural analysis reveals that while the overall monoclinic framework of phase IV is preserved under both temperature and pressure routes, the evolution of hydrogen-bonded network is distinct depending on the pathway taken. These results establish pyrazine as a model molecular solid for studying pressure–temperature polymorphism and demonstrate how weak directional interactions can produce anomalous mechanical responses in organic crystals.

Ridley, Christopher J. [Oak Ridge National Laborat↗

Exact restoration of Galilei invariance in density functional calculations with quantum Monte Carlo

We investigate some aspects of the connection between mean-field and ab-initio calculations for any-nucleon systems employing the Gogny effective interaction. In particular, we present variational Monte Carlo calculations of 4 He and 16 O, for which we extended the formalism of the linear method to the case of a density-dependent Hamiltonian. Monte Carlo calculations using an uncorrelated basis reduce to Hartree-Fock ones, but Galilean invariance can be preserved, contrary to the usual treatment. An analysis of the results obtained with the Gogny force when used in conjunction with correlated wave functions has also been performed. Here, the calculations show the collapse of the deuteron, leading to a set of unphysical predictions for the structure of heavier nuclei. This behavior remarks the different role of the Gogny effective interaction as compared to bare interactions typically used in fully microscopic calculations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Chain entanglements enable regeneration of high-performance thermosets

Thermoset plastics underpin structural materials, electronics and transportation, yet the permanent covalent networks that prevent flow and provide dimensional stability also make them difficult to recycle without sacrificing performance. In this work we show that high-performance thermosets can be built around dense chain entanglements, the physical interlacing of long polymer strands, rather than dense permanent crosslinks, with only a small number of selectively cleavable junctions preserving connectivity. Long, rigid, entangled polyolefin backbones generated by frontal polymerization form glassy polymers with high stiffness, high toughness and excellent creep suppression yet can be fully deconstructed into soluble, linear oligomers. Varying oligomer length and end-group chemistry enables their reuse as re-entangling building blocks that regenerate thermosets with thermal and mechanical properties that remain unchanged across generations. The strategy further extends to high-temperature fibre-reinforced composite matrices and additively manufactured structures, establishing chain entanglement as a design principle for durable, regenerable thermosets.

36 MATERIALS SCIENCE↗

A data-driven peridynamic continuum model for upscaling molecular dynamics

Nonlocal models, including peridynamics, often use integral operators that embed lengthscales in their definition. However, the integrands in these operators are difficult to define from the data that are typically available for a given physical system, such as laboratory mechanical property tests. In contrast, molecular dynamics (MD) does not require these integrands, but it suffers from computational limitations in the length and time scales it can address. To combine the strengths of both methods and to obtain a coarse-grained, homogenized continuum model that efficiently and accurately captures materials’ behavior, we propose a learning framework to extract, from MD data, an optimal Linear Peridynamic Solid (LPS) model as a surrogate for MD displacements. To maximize the accuracy of the learnt model we allow the peridynamic influence function to be partially negative, while preserving the well-posedness of the resulting model. To achieve this, we provide sufficient well-posedness conditions for discretized LPS models with sign-changing influence functions and develop a constrained optimization algorithm that minimizes the equation residual while enforcing such solvability conditions. This framework guarantees that the resulting model is mathematically well-posed, physically consistent, and that it generalizes well to settings that are different from the ones used during training. We illustrate the efficacy of the proposed approach with several numerical tests for single layer graphene. Our two-dimensional tests show the robustness of the proposed algorithm on validation data sets that include thermal noise, different domain shapes and external loadings, and discretizations substantially different from the ones used for training.

homogenization↗

Data-driven modeling and control of dynamical systems using Koopman and Perron-Frobenius operators

This dissertation studies the data-driven modeling and control problem of nonlinear systems by exploiting the linear operator theoretic framework involving Koopman and Perro-Frobenius operator. A systematic linear-operator based controller design procedure has been established, which can be used to solve a variety of nonlinear control problems, including feedback stabilization using control Lyapunov functions, optimal quadratic regulation using Koopman eigenfunctions and convex optimization formulation of optimal control problem using P-F and Koopman operator approximation. As the core of data-driven modeling, we first propose a new algorithm for the finite-dimensional approximation of the linear transfer Koopman and Perron-Frobenius operator from time-series data. We argue that the existing approach for the finite-dimensional approximation of these transfer operators such as Dynamic Mode Decomposition (DMD) and Extended Dynamic Mode Decomposition (EDMD) do not capture two important properties of these operators, namely positivity and Markov property. The algorithm we propose preserves these two properties. We call the proposed algorithm as naturally structured DMD (NSDMD) since it retains the inherent properties of these operators. Naturally structured DMD algorithm leads to a better approximation of the steady-state dynamics of the system regarding computing Koopman and Perron- Frobenius operator eigenfunctions and eigenvalues. However, preserving positivity property is critical for capturing the real transient dynamics of the system. This positivity property of the transfer operators and it's finite-dimensional approximation play an important role for controller and estimator design of nonlinear systems. To solve the feedback stabilization problem for nonlinear control systems, we tried to take advantage of the Koopman operator framework. The Koopman operator approach provides a linear representation for a nonlinear dynamical system and a bilinear representation for a nonlinear control system. The problem of feedback stabilization of a nonlinear control system is then transformed to the stabilization of a bilinear control system. We propose a control Lyapunov function (CLF)-based approach for the design of stabilizing feedback controllers for the bilinear system. The search for finding a CLF for the bilinear control system is formulated as a convex optimization problem. This leads to a schematic procedure for designing CLF-based stabilizing feedback controllers for the bilinear system and hence the original nonlinear system. Another advantage of the proposed controller design approach outlined in this dissertation is that it does not require explicit knowledge of system dynamics. In particular, the bilinear representation of a nonlinear control system in the Koopman eigenfunction space can be obtained from time-series data. Next, we study the optimal quadratic regulation problem for nonlinear systems. The linear operator theoretic framework involving the Koopman operator is used to lift the dynamics of nonlinear control system to an infinite-dimensional bilinear system. The optimal quadratic regulation problem for nonlinear system is formulated in terms of the finite-dimensional approximation of the bilinear system. A convex optimization-based approach is proposed for solving the quadratic regulator problem for bilinear system. We applied a variety of examples and compared the simulation results between our framework and conventional LQR control using linearized model. For more general optimal control problems, we provide a density-function based convex formulation for the optimal control problem of the nonlinear system. The convex formulation relies on the duality result in the stability theory of a dynamical system involving density function and Perron-Frobenius operator. The optimal control problem is formulated as an infinite-dimensional convex optimization program. The finite-dimensional approximation of the optimization problem relies on the recent advances made in the data-driven computation of the Koopman operator, which is dual to the Perron-Frobenius operator. Simulation results are presented to demonstrate the application of the developed framework.

Huang, Bowen↗

Feature learning and generalization in deep networks with orthogonal weights

Fully-connected deep neural networks with weights initialized from independent Gaussian distributions can be tuned to criticality, which prevents the exponential growth or decay of signals propagating through the network. However, such networks still exhibit fluctuations that grow linearly with the depth of the network, which may impair the training of networks with width comparable to depth. We show analytically that rectangular networks with tanh activations and weights initialized from the ensemble of orthogonal matrices have corresponding preactivation fluctuations which are independent of depth, to leading order in inverse width. Moreover, we demonstrate numerically that, at initialization, all correlators involving the neural tangent kernel (NTK) and its descendants at leading order in inverse width—which govern the evolution of observables during training—saturate at a depth of ~20, rather than growing without bound as in the case of Gaussian initializations. We speculate that this structure preserves finite-width feature learning while reducing overall noise, thus improving both generalization and training speed in deep networks with depth comparable to width. We provide some experimental justification by relating empirical measurements of the NTK to the superior performance of deep non-linear orthogonal networks trained under full-batch gradient descent on the MNIST and CIFAR-10 classification tasks.

97 MATHEMATICS AND COMPUTING↗

Anomalous superconducting diode effect in a polar superconductor

A superconductor with broken time-reversal and inversion symmetry may exhibit nonreciprocal charge transport, including a nonreciprocal critical current, also known as superconducting diode effect. Here, we report an intrinsic superconducting diode effect in a polar strontium titanate film. Differential resistance measurements reveal a superconducting state whose depairing current is polarity dependent. There is, however, no measurable deviation from Ohmic behavior, implying that this state does not arise from a bulk magnetochiral anisotropy. In the entire measurement range, the only deviation from linearity in the differential resistance is on the edge of the superconducting transition at high magnetic fields, likely due to the motion of flux vortices. Furthermore, the magnitude of the effect is preserved even when the in-plane magnetic field is oriented parallel to the current, indicating that this effect truly does not originate from a bulk magnetochiral anisotropy.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Regional surrogates for predictive control of digital twins

Digital twins of complex systems must involve a model that is fast, generalizable, and usable for real-time control. For example, high-fidelity nonlinear multiphysics simulations can capture laser-material interactions, but are too slow for optimization or model predictive control (MPC). Reduced-order models, used to accelerate such computation, frequently fail to generalize to unseen inputs or control states. We show theoretically that this failure is intrinsic, i.e., that a learned model is non-unique outside the sampled subspace when its low-rank structure arises from limited excitation and clustered eigenvalues, rather than from a user-imposed truncation alone. Motivated by this result, we propose a control-ready regional surrogate-construction framework for both autonomous and nonautonomous dynamics; it employs Koopman lifting to represent nonlinearities, while preserving spatial locality. We illustrate our approach by constructing a control-ready surrogate for the digital twin of a thermal component of additive-manufacturing process. Our surrogate, localized in space through a von Neumann stencil, is learned from noisy high-fidelity simulations that emulate thermal-camera images collected during the manufacturing. It is linear in thermo-physically augmented states so that MPC reduces to a convex quadratic program. The surrogate requires no online correction, generalizes to unseen scan paths and power profiles of the laser, and is more than three orders of magnitude faster than a finite-difference solver. Furthermore, when the MPC sequence computed on the digital twin is applied to this solver, closed-loop temperature regulation is recovered, showing that the surrogate preserves control-relevant input-output behavior.

Data-driven model↗

Impact of Advection Schemes on Tracer Interrelationships in Large-Eddy Simulations of Deep Convection

This study investigates the preservation of tracer interrelationships during advection in large-eddy simulations of an idealized deep convective cloud, which is particularly relevant to chemistry, aerosol, and cloud microphysics models. Employing the Cloud Model 1, advection is represented using third-, fifth-, and seventh-order weighted essentially non-oscillatory schemes. As a simplified analogy for cloud hydrometeors and aerosols, several inert passive tracers following linear and nonlinear relationships are initialized after the cloud reaches ~6-km depth. Numerical mixing in the simulated turbulent convective clouds leads to significant deviations from the initial nonlinear relationships between tracers. In these simulations, a considerable fraction of the grid points where the tracers’ nonlinear relationships are altered from advection are classified as unrealistic (e.g., ~13% for the environmental tracers on average), including errors from range-preserving unmixing and overshooting. Errors in the sum of three tracers are also relatively large, ranging between ~1% and 16% for 5% of the grid points in and near the cloud. The magnitude of unrealistic mixing and errors in the sum of three tracers generally increase with the order of accuracy of the advection scheme. These results are consistent across model grid spacings ranging from 50 to 200 m, and across three different flow realizations for each combination of grid spacing and advection scheme tested. Tests employing a previously proposed scalar normalization procedure show substantially reduced errors in the sum of three tracers with a relatively small negative impact on other tracer relationships. This analysis, therefore, suggests efficacy of the normalization procedure when applied to turbulent three-dimensional cloud simulations.

54 ENVIRONMENTAL SCIENCES↗

Structure preserving and energy dissipative contact approaches for implicit dynamics

In this work, several structure preserving and energy dissipative contact approaches are proposed and evaluated. The time integration schemes considered are general with regard to the version of constraint type, but here the emphasis was on mortar contact. The proposed mortar contact approach conserves both linear and angular momentum for mortar contact in a novel way. The proposed time integration scheme can conserve energy or provide strict contact dissipation. In addition, the proposed scheme enforces both gap constraints and gap velocity constraints (i.e., persistency). Using a midstep time integrator often causes energy dissipation during initial impact, here this energy can be recovered in a novel way. Enforcing the gap velocity constraint mitigates the contact chatter of the contact pressure and nodes in many problems. Whereas some approaches enforce the persistency condition and gap constraints simultaneously during the solution of the equations of motion (EOM) requiring multipliers for both constraints included in the equation set, here the gap constraint is solved through the equations of motion and the persistency condition is satisfied in the time integration scheme by the velocity update after the equations of motion. It is shown that this approach is strictly dissipative in that a plastic contact condition can be achieved. Analogous to a coefficient of restitution for rigid bodies, any dissipated energy can then be returned upon release if energy conservation is desired. Structure preserving methods are good for long-time dynamics simulations and energy conserving and strictly dissipative methods can overcome stability issues associated with standard time integration algorithms such as the Newmark method.

42 ENGINEERING↗

The latent variable proximal point algorithm for variational problems with inequality constraints

The latent variable proximal point (LVPP) algorithm is a framework for solving infinite-dimensional variational problems with pointwise inequality constraints. The algorithm is a saddle point reformulation of the Bregman proximal point algorithm. At the continuous level, the two formulations are equivalent, but the saddle point formulation is more amenable to discretization because it introduces a structure-preserving transformation between a latent function space and the feasible set. Working in this latent space is much more convenient for enforcing inequality constraints than the feasible set, as discretizations can employ general linear combinations of suitable basis functions, and nonlinear solvers can involve general additive updates. LVPP yields numerical methods with observed mesh-independence for obstacle problems, contact, fracture, plasticity, and others besides; in many cases, for the first time. The framework also extends to more complex constraints, providing means to enforce convexity in the Monge–Ampère equation and handling quasi-variational inequalities, where the underlying constraint depends implicitly on the unknown solution. Here, in this paper, we describe the LVPP algorithm in a general form and apply it to ten problems from across mathematics.

Inequality constraints↗

Beam dynamics challenges in linear colliders based on laser-plasma accelerators

In this paper we discuss design considerations and beam dynamics challenges associated with laser-driven plasma-based accelerators as applied to multi-TeV-scale linear colliders. Plasma accelerators provide ultra-high gradients and ultra-short bunches, offering the potential for compact linacs and reduced power requirements. We show that stable, efficient acceleration with beam quality preservation is possible in the nonlinear bubble regime of laser-plasma accelerators using beam shaping. Ion motion, naturally occuring for dense beams (i.e., low emittance and high energy) severely damps transverse beam instabilities. Coulomb scattering by the background ions is considered and it is shown that the strong focusing in the plasma strongly suppresses scattering-induced emittance growth. Finally, Betatron radiation emission from the transverse motion of the beam in the plasma will result in beam power loss and energy spread growth; however for sub-100 nm emittances, the beam power loss and energy spread growth will be sub-percent for multi-TeV-class plasma linacs.

47 OTHER INSTRUMENTATION↗

November 2021 Operational Highlights

Completed: 1. the initial tests of document workflows for Titan on the Red, which included standing up a software encryption capability to test data ingestion; 2. a software encryption capability in order to ingest the first data source by the end of the month; 3. a stand-alone computer for classified ontology data entry. Titan on the Red is an artificial intelligence/machine learning system to make digitizing, cataloging, and searching NSRC collections easier and more efficient. Created Online Vault backups, with one copy stored at LANL and one shipped to Lawrence Livermore National Laboratory. The Online Vault is a classified, searchable library of LANL’s nuclear weapons design and test history. Imported new Laboratory Directed Research and Development (LDRD) documents based on revised access categories. Bulk ingested nearly 10,000 documents via java-based PowerLoader. This application ingests metadata and content into the Online Vault to meet the requirements for the NSRC collections. Rehoused 300 linear feet of weapons physics documents in archival, acid-free storage folders and boxes.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

Atmospheric Modeling and Denoising for Millimeter-Wave Line Intensity Mapping

Line-intensity mapping (LIM) offers a promising approach to mapping large-scale cosmic structure, and the greatest obstacle for ground-based observations at millimeter wavelengths is foreground contamination from atmospheric emission. In this work, we present a simulation and denoising framework designed to isolate and subtract atmospheric fluctuations from LIM data, modeled after the instrument parameters of the South Pole Telescope Summertime Line Intensity Mapper (SPT-SLIM). We generate mock observations spanning 125-175 GHz containing cosmic signals, precipitable water vapor screens, ice crystal fluctuations, and photon noise. We then implement a spatial-spectral atmospheric removal pipeline combining per-pixel linear template regression with a two-dimensional Fourier-domain filter. The framework is evaluated under simulated conditions in the South Pole and the Atacama Desert across three key metrics: cosmic signal preservation, foreground subtraction efficiency, and instrument noise injection. Our pipeline achieves atmospheric suppression at large spatial scales, and these results establish a physically grounded foundation for atmosphere removal in ground-based LIM data collection.

Saye, Laney [UC, Berkeley (main)] (ORCID:000900078↗

Atmospheric Modeling and Denoising for Millimeter-Wave Line Intensity Mapping

Line-intensity mapping (LIM) offers a promising approach to mapping large-scale cosmic structure, and the greatest obstacle for ground-based observations at millimeter wavelengths is foreground contamination from atmospheric emission. In this work, we present a simulation and denoising framework designed to isolate and subtract atmospheric fluctuations from LIM data, modeled after the instrument parameters of the South Pole Telescope Summertime Line Intensity Mapper (SPT-SLIM). We generate mock observations spanning 125-175 GHz containing cosmic signals, precipitable water vapor screens, ice crystal fluctuations, and photon noise. We then implement a spatial-spectral atmospheric removal pipeline combining per-pixel linear template regression with a two-dimensional Fourier-domain filter. The framework is evaluated under simulated conditions in the South Pole and the Atacama Desert across three key metrics: cosmic signal preservation, foreground subtraction efficiency, and instrument noise injection. Our pipeline achieves atmospheric suppression at large spatial scales, and these results establish a physically grounded foundation for atmosphere removal in ground-based LIM data collection.

Saye, L. K. [UC, Berkeley (main)] (ORCID:000900078↗