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At least 145 records · Page 8

Deep learning for time series forecasting: a survey of recent advances

Time series forecasting plays a critical role in numerous real-world applications, such as finance, healthcare, transportation, and scientific computing. In recent years, deep learning has become a powerful tool for modeling complex temporal patterns and improving forecasting accuracy. This survey provides an overview of recent deep learning approaches for time series forecasting, involving various architectures including RNNs, CNNs, GNNs, transformers, large language models, MLP-based models, and diffusion models. We first identify key challenges in the field, such as temporal dependency, efficiency, and cross-variable dependency, which drive the development of forecasting techniques. Then, the general advantages and limitations of each architecture are discussed to contextualize their adaptation in time series forecasting. Furthermore, we highlight promising design trends like multi-scale modeling, decomposition, and frequency-domain techniques, which are shaping the future of the field. This paper serves as a compact reference for researchers and practitioners seeking to understand the current landscape and future trajectory of deep learning in time series forecasting.

97 MATHEMATICS AND COMPUTING↗

Rank-Limiting Strategies for Optimizing Tensor-Train Finite-Difference Time-Domain Simulations

We introduce rank-limiting strategies to optimize tensor-train decompositions for three-dimensional finite-difference time-domain simulations using the relationship between the tensors and their specific dimensionality. These include the use of hard caps on the inner ranks of the tensor train decomposition and the use of a group rounding algorithm taking into account all field components simultaneously. Here, several numerical examples are considered to verify the efficacy of the proposed optimization strategies.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Multiscale Characterization of Electrode-Induced Degradation in Perovskite Solar Cells

The stability of metal-halide-perovskite (MHP) solar cells must be understood and improved for the commercial viability of MHP technologies. Here, we apply multiscale characterization methods to study degradation modes, specifically electrode corrosion, for p-i-n MHP partial device stacks and full devices that are stored in the dark under an inert atmosphere. Our multiscale characterization approaches include full-device electro-optical performance using current-voltage (JV) curves and spatial imaging with electroluminescence (EL) and photoluminescence (PL). We further correlate interface properties using cross-sectional Kelvin probe force microscopy, which maps the nanoscale electric field properties, and electron microscopy, which demonstrates structural and chemical features. Devices stored as a full device stack degrade primarily by metal (Ag) electrode diffusion into the absorber, with formation of AgI byproducts and Ag accumulation near the indium tin oxide (ITO) contact. This causes decomposition of the perovskite absorber domains, loss of the potential drop at the electron transport layer (ETL)/perovskite interface near the metal contact, and increased equivalent resistance at the perovskite/hole transport layer (HTL) interface near the ITO contact. The devices stored without metal show a different degradation pathway dominated by corrosion of the ITO, creating voids at the ITO electrode surface with diffusion of In and Sn into the absorber. We conclude that metal electrode-induced degradation is the most severe degradation pathway under dark storage, but that ITO corrosion and absorber instability must also be mitigated. We further demonstrate mitigation of these degradation pathways by changes to the device stack, including a SnO x blocking layer at the ETL side and replacing ITO with FTO at the HTL side. These results provide a useful demonstration of specific dark degradation pathways at each electrode interface, as well as a unique multiscale example that links degradation of chemical, structural, and electrical interface properties to the full-device electro-optical characteristics.

14 SOLAR ENERGY↗

Goated: goal-oriented tensor decompositions in python

SAND2026-20464O Goated performs goal-oriented tensor decompositions in Python, enabling efficient compression of multi-dimensional simulation data. It extends common tensor decomposition methods by incorporating domain-specific knowledge, such as conservation laws in physics, through a penalty term in the optimization process. This approach improves data compression and modeling accuracy across various applications, including physics simulations, by using specialized algorithms and structure-aware subroutines to accelerate solver performance. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-NA0003525.

SciDAC↗

Parametric model-order reduction for radiation transport using multi-resolution proper orthogonal decomposition

For parametric high-fidelity simulations, it is often desirable to utilize a reduced-order model (ROM) to emulate, at a reduced computational cost, parametric solutions of the governing partial differential equations (PDEs) for unseen parameter values. One commonly employed option is to utilize a data-driven, projection-based ROM supplemented with subspace identification via proper orthogonal decomposition (POD). POD discovers the ROM subspace by computing the singular value decomposition (SVD) of a set of training data from the full-order model (FOM). In streaming-dominated radiation transport simulations with localized sources, solutions often greatly vary over the spatial domain by many orders of magnitude. In such cases, machine-precision arithmetic can be insufficient to obtain an accurate SVD, resulting in a poorly performing ROM. We present a method called multiresolution POD (mrPOD) that mitigates these inaccuracies. The mrPOD method works by decomposing the spatial domain into regions and performing proper orthogonal decomposition on the training dataset separately in each region. In conclusion, mrPOD is tested on single energy group and multigroup atmospheric shielding transport problems and is shown to outperform classic POD.

42 ENGINEERING↗

Ecological stoichiometry as a foundation for omics-enabled biogeochemical models of soil organic matter decomposition

Coupled biogeochemical cycles drive ecosystem ecology by influencing individual-to-community scale behaviors; yet the development of process-based models that accurately capture these dynamics remains elusive. Soil organic matter (SOM) decomposition in particular is influenced by resource stoichiometry that dictates microbial nutrient acquisition (‘ecological stoichiometry’). Despite its basis in biogeochemical modeling, ecological stoichiometry is only implicitly considered in high-resolution microbial investigations and the metabolic models they inform. State-of-science SOM decomposition models in both fields have advanced largely separately, but they agree on a need to move beyond seminal pool-based models. This presents an opportunity and a challenge to maximize the strengths of various models across different scales and environmental contexts. To address this challenge, we contend that ecological stoichiometry provides a framework for merging biogeochemical and microbiological models, as both explicitly consider substrate chemistries that are the basis of ecological stoichiometry as applied to SOM decomposition. We highlight two gaps that limit our understanding of SOM decomposition: (1) understanding how individual microorganisms alter metabolic strategies in response to substrate stoichiometry and (2) translating this knowledge to the scale of biogeochemical models. We suggest iterative information exchange to refine the objectives of high-resolution investigations and to specify limited dynamics for representation in large-scale models, resulting in a new class of omics-enabled biogeochemical models. Assimilating theoretical and modelling frameworks from different scientific domains is the next frontier in SOM decomposition modelling; advancing technologies in the context of stoichiometric theory provides a consistent framework for interpreting molecular data, and further distilling this information into tractable SOM decomposition models.

Carbon cycling↗

Scaling Resolution of Gigapixel Whole Slide Images Using Spatial Decomposition on Convolutional Neural Networks

Gigapixel images are prevalent in scientific domains ranging from remote sensing, and satellite imagery to microscopy, etc. However, training a deep learning model at the natural resolution of those images has been a challenge in terms of both, overcoming the resource limit (e.g. HBM memory constraints), as well as scaling up to a large number of GPUs. In this paper, we trained Residual neural Networks (ResNet) on 22,528 x 22,528-pixel size images using a distributed spatial decomposition method on 2,304 GPUs on the Summit Supercomputer. We applied our method on a Whole Slide Imaging (WSI) dataset from The Cancer Genome Atlas (TCGA) database. WSI images can be in the size of 100,000 x 100,000 pixels or even larger, and in this work we studied the effect of image resolution on a classification task, while achieving state-of-the-art AUC scores. Moreover, our approach doesn't need pixel-level labels, since we're avoiding patching from the WSI images completely, while adding the capability of training arbitrary large-size images. This is achieved through a distributed spatial decomposition method, by leveraging the non-block fat-tree interconnect network of the Summit architecture, which enabled GPU-to-GPU direct communication. Finally, detailed performance analysis results are shown, as well as a comparison with a data-parallel approach when possible.

Tsaris, Aristeidis (aris)↗

Root-N Krylov-space correction vectors for spectral functions with the density matrix renormalization group

In this work, we propose a method to compute spectral functions of generic Hamiltonians using the density matrix renormalization group (DMRG) algorithm directly in the frequency domain, based on a modified Krylov-space decomposition to compute the correction vectors. Our approach entails the calculation of the root-N (N=2 is the standard square root) of the Hamiltonian propagator using Krylov-space decomposition and repeating this procedure N times to obtain the actual correction vector. We show that our method greatly alleviates the burden of keeping a large bond dimension at large target frequencies, a problem found with conventional correction-vector DMRG, whereas achieving better computational performance at large N. We apply our method to spin and charge spectral functions of t-J and Hubbard models in the challenging two-leg ladder geometry and provide evidence that the root-N approach reaches a much improved spectral resolution compared to the conventional correction vector.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Data, figures, animations, and scripts associated with the manuscript "Integrated Effects of Site Hydrology and Vegetation on Exchange Fluxes and Carbon Cycling at the Coastal Terrestrial Aquatic Interface"

This package contains the data, figures, animations, and scripts used in "Integrated Effects of Site Hydrology and Vegetation on Exchange Fluxes and Carbon Cycling at the Coastal Terrestrial Aquatic Interface" (Li et al., 2023). This study examines the interactions between soil, vegetation and hydrologic conditions in coastal areas, with a focus on the Chesapeake Bay region. The researchers used a mechanistic model called ATS-PFLOTRAN to explore how these interactions affect exchange process in different regions and the carbon/nitrogen cycle across the terrestrial-aquatic interface (TAI). Simulation scenarios isolate the effects of control factors and reaction constants derived from laboratory experiments. The results show a carbon cycle "hot zone" in coastal wetlands and in the transition zone between wetlands and uplands. Transpiration enhances fluxes between the surface and subsurface domains and increases dissolved oxygen in TAI. The decomposition of leaf-derived organic carbon provides an additional source of carbon for aerobic respiration and denitrification in the TAI. Microbial activity plays a key role in controlling redox conditions and their variability. This modeling study improves the understanding of complex TAI interactions and facilitates the representation of coastal ecosystems in larger-scale Earth system models.Several files can be found from this data package.1. Readme,md: This file describe the Title, Target Journal, Target submission date, Co-author, Science Questions, Hypotheses, Key words, Key message, Model and Data, Repo Structure. The user can read this file first and then go to details.2. mesh.zip: This file contains the mesh file for simulation cases. 3. Figure.zip: This file contains figures used in the manuscript . 4. animation.zip: This file contains animations used in the manuscript . 5. Data.zip: This file contains all required input data, such as concentration and flow boundaries. Also, it contains the DEM and processes results on area fraction. 6. Simulation_setup_and_results.zip: This file contains setup of cases used in the manuscript . The result files are too large, if you need that data, please contact to the Author. 7. notebooks.zip: This file contains the Jupyter notebooks for performing sensitivity analysis and other pre-process and post-process analyses.

54 ENVIRONMENTAL SCIENCES↗

Elevated temperature alters microbial communities, but not decomposition rates, during 3 years of in situ peat decomposition

ABSTRACT Peatlands are large carbon sinks with primary production outpacing decomposition of organic matter. Results from the S pruce and P eatland R esponses U nder C hanging E nvironments (SPRUCE) study show net losses of organic matter and increased greenhouse gas production from peatlands in response to whole-ecosystem warming. Here, we investigated how warming and elevated CO 2 impact peat microbial communities and peat soil decomposition rates and characterized microbial communities through amplicon sequencing and compositional changes across four depth increments. Microbial diversity and community composition were significantly impacted by soil depth, temperature, and CO 2 treatment. Bacterial/archaeal α-diversity increased significantly with increasing temperature, and fungal α-diversity was lower under elevated CO 2 treatments. Trans domain microbial networks showed higher complexity of microbial communities in decomposition ladder depths from the warmed enclosures, and the number of highly connected hub taxa within the networks was positively correlated with temperature. Methanogenic hubs were identified in the networks constructed from the warmest enclosures, indicating increased importance of methanogenesis in response to warming. Microbial community responses were not however reflected in measures of peat soil decomposition, as warming and elevated CO 2 had no significant short-term effects on soil mass loss or composition. Regardless of treatment, on average only 4.5% of the original soil mass was lost after 3 years and variation between replicates was high, potentially masking treatment effects. Previous results at the SPRUCE experiment have shown warming is accelerating organic-matter decomposition and CO 2 and CH 4 production, and our results suggest these changes may be driven by warming-induced shifts in microbial communities. IMPORTANCE Microbial community changes in response to climate change drivers have the potential to alter the trajectory of important ecosystem functions. In this paper, we show that while microbial communities in peatland systems responded to manipulations of temperature and CO 2 concentrations, these changes were not associated with similar responses in peat decomposition rates over 3 years. It is unclear however from our current studies whether this functional resiliency over 3 years will continue over the longer time scales relevant to peatland ecosystem functions.

54 ENVIRONMENTAL SCIENCES↗

Enabling Grid-Forming Control with Fault Ride-Through in Unbalanced Distribution Networks

Distribution networks are often unbalanced, causing oscillatory responses in inverter control designed for balanced conditions. Here, to address this problem, this paper proposes a novel time-domain transformation appropriate for inverter control and enables the decomposition of three-phase unbalanced signals into constant positive and negative components. Relations useful for calculating unbalanced active and reactive power are derived from first principle, providing insight into vector products of unbalanced three-phase signals. Furthermore, a grid-forming control effective under unbalanced conditions is developed, which delivers superior performance while meeting UNIFI1 specifications for grid-forming control under unbalanced conditions. specifications applicable to category 4 inverter-based resource, like setting and regulating frequency/voltage, providing voltage support, sharing active power, injecting negative sequence current, and riding through faults. A current limiter is proposed for safe fault ride-through and integrates with the grid-forming control featuring frequency/voltage droop controllers and current and voltage control loops. The transformation of interconnected inverters is formulated and stability of the proposed control analyzed to support robust parameter selections. The effectiveness of the proposed transformation and grid-forming control is demonstrated through analytical results and real-time simulation of a IEEE 123 distribution network on the Real-Time Digital Simulator. Comparison with existing methods shows that the proposed strategy satisfies the UNIFI specifications with a much better performance.

24 - POWER TRANSMISSION AND DISTRIBUTION↗

Unraveling Strain Gradient Induced Electromechanical Coupling in Twisted Double Bilayer Graphene Moiré Superlattices

Moiré superlattices of 2D materials with a small twist angle are thought to exhibit appreciable flexoelectric effect, though unambiguous confirmation of their flexoelectricity is challenging due to artifacts associated with commonly used piezoresponse force microscopy (PFM). For example, unexpectedly small phase contrast (≈8°) between opposite flexoelectric polarizations is reported in twisted bilayer graphene (tBG), though theoretically predicted value is 180°. We report a methodology is developed to extract intrinsic moiré flexoelectricity using twisted double bilayer graphene (tDBG) as a model system, probed by lateral PFM. For small twist angle samples, it is found that a vectorial decomposition is essential to recover the small intrinsic flexoelectric response at domain walls from a large background signal. The obtained threefold symmetry of commensurate domains with significant flexoelectric response at domain walls is fully consistent with the theoretical calculations. Incommensurate domains in tDBG with relatively large twist angles can also be observed by this technique. A general strategy is provided here for unraveling intrinsic flexoelectricity in van der Waals moiré superlattices while providing insights into engineered symmetry breaking in centrosymmetric materials.

36 MATERIALS SCIENCE↗

Direct Observation of Interfacial Mechanical Failure in Thiophosphate Solid Electrolytes with Operando X-Ray Tomography

Herein, the mechanical behaviors of Li 10 GeP 2 S 12 (LGPS) solid electrolytes during electrochemical cycling using operando X-ray tomography are investigated. It is demonstrated that the bulk mechanical decomposition of LGPS when cycled against lithium is a direct result of electrochemical reduction of the solid electrolyte at the LGPS/Li 0 interface. The reductive decomposition of LGPS during lithium plating results in the formation of low-density domains at the electrode/electrolyte interface, which impose sufficient mechanical stress on the underlying LGPS to crack the SE pellet. The critical stress developed prior to pellet fracture is significantly lower than the bulk shear modulus of LGPS, suggesting that the electrochemical instability of LGPS dramatically worsens the mechanical stability of the material near the LGPS/Li 0 interface. It is also shown that the application of a highly concentrated liquid electrolyte to the LGPS surface suppresses the reductive decomposition of LGPS, improving both the electrochemical performance and mechanical stability of the bulk LGPS solid electrolyte.

36 MATERIALS SCIENCE↗

A Physics-Constrained Deep Learning Model for Simulating Multiphase Flow in 3D Heterogeneous Porous Media

Physics-based simulators for multiphase flow in porous media emulate nonlinear processes with coupled physics, and usually require extensive computational resources for software development, maintenance and simulation execution. As a result, a huge demand exists for fast modeling of coupled processes in a wide range of subsurface applications including geological sequestration, hydrocarbon recovery and geothermal energy extraction. In this work, an efficient physics-constrained deep learning model is developed for solving multiphase flow in 3-Dimensional (3D) heterogeneous porous media. The model fully leverages the spatial topology predictive capability of convolutional neural networks, specifically U-Net with successive contracting and expansive steps, and is coupled with an efficient continuity-based smoother to predict flow responses that need spatial continuity. Furthermore, the transient regions are penalized to steer the training process such that the model can accurately capture flow in these regions. The model takes inputs including properties of porous media, fluid properties and well controls, and predicts the temporal-spatial evolution of the state variables (pressure and saturation). While maintaining the continuity of fluid flow, the 3D spatial domain is decomposed into 2D images for reducing training cost, and the decomposition results in an increased number of training data samples and better training efficiency. Additionally, a surrogate model is separately constructed as a postprocessor to calculate well flow rate based on the predictions of state variables from the deep learning model. We use the example of CO 2 injection into saline aquifers, and apply the physics-constrained deep learning model that is trained from physics-based simulation data and emulates the physics process. The model performs prediction with a speedup of ~ 1400 times compared to physics-based simulations, and the average temporal errors of predicted pressure and saturation plumes are 0.27% and 0.099% respectively. Furthermore, water production rate is efficiently predicted by a surrogate model for well flow rate, with a mean error less than 5%. Therefore, with its unique scheme to cope with the fidelity in fluid flow in porous media, the physics-constrained deep learning model can become an efficient predictive model for computationally demanding inverse problems or other coupled processes.

58 GEOSCIENCES↗

Autonomous Polycrystalline Material Decomposition For Hyperspectral Neutron Tomography

Hyperspectral neutron tomography is an effective method for analyzing crystalline material samples with complex compositions in a non-destructive manner. Since the counts in the hyperspectral neutron radiographs directly depend on the neutron cross-sections, materials may exhibit contrasting neutron responses across wavelengths. Therefore, it is possible to extract the unique signatures associated with each material and use them to separate the crystalline phases simultaneously.We introduce an autonomous material decomposition (AMD) algorithm to automatically characterize and localize polycrystalline structures using Bragg edges with contrasting neutron responses from hyperspectral data. The algorithm estimates the linear attenuation coefficient spectra from the measured radiographs and then uses these spectra to perform polycrystalline material decomposition and reconstructs 3D material volumes to localize materials in the spatial domain. Our results demonstrate that the method can accurately estimate both the linear attenuation coefficient spectra and associated reconstructions on both simulated and experimental neutron data.

Samin nur chowdhury, Mohammad↗

Achieving Ultra-High Selectivity to Hydrogen Production from Formic Acid on Pd–Ag Alloys

Palladium-silver based alloy catalysts have a great potential for CO-free hydrogen production from formic acid for fuel cell applications. However, the structural factors affecting the selectivity of formic acid decomposition is still debated. Herein, the decomposition pathways of formic acid on Pd-Ag alloys with different atomic configurations have been investigated to identify the alloy structures yielding high H 2 selectively. Several Pd x Ag 1-x surface alloys with various compositions were generated on a Pd(111) single crystal; their atomic distribution and electronic structure were determined by a combination of infrared reflection absorption spectroscopy (IRAS), X-ray photoelectron spectroscopy (XPS), and density functional theory (DFT). It was established that the Ag atoms with Pd neighbors are electronically altered, and the degree of alteration correlates with the number of nearest Pd. Temperature programmed reaction spectroscopy (TPRS) and DFT demonstrated that the electronically altered Ag domains create a new reaction pathway that selectively dehydrogenates formic acid. In contrast, Pd monomers surrounded by Ag are demonstrated to have a similar reactivity compared to pristine Pd(111), yielding CO and H 2 O in addition to the dehydrogenation products. Furthermore, they bind to the produced CO weaker than pristine Pd, demonstrating an enhancement in resistance to CO poisoning. This work therefore shows that surface Ag domains modified by interaction with subsurface Pd are the key active sites for selective decomposition of formic acid, while surface Pd atoms are detrimental for selectivity. Hence the decomposition pathways can be tailored for CO-free H 2 production on Pd-Ag alloy systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

On the Convergence of Overlapping Schwarz Decomposition for Nonlinear Optimal Control

Here, we study the convergence properties of an overlapping Schwarz decomposition algorithm for solving nonlinear optimal control problems (OCPs). The algorithm decomposes the time domain into a set of overlapping subdomains, and solves all subproblems defined over subdomains in parallel. The convergence is attained by updating primal-dual information at the boundaries of overlapping subdomains. We show that the algorithm exhibits local linear convergence, and that the convergence rate improves exponentially with the overlap size. We also establish global convergence results for a general quadratic programming, which enables the application of the Schwarz scheme inside second-order optimization algorithms (e.g., sequential quadratic programming). The theoretical foundation of our convergence analysis is a sensitivity result of nonlinear OCPs, which we call "exponential decay of sensitivity" (EDS). Intuitively, EDS states that the impact of perturbations at domain boundaries (i.e., initial and terminal time) on the solution decays exponentially as one moves into the domain. Here, we expand a previous analysis available in the literature by showing that EDS holds for both primal and dual solutions of nonlinear OCPs, under uniform second-order sufficient condition, controllability condition, and boundedness condition. We conduct experiments with a quadrotor motion planning problem and a partial differential equations (PDE) control problem to validate our theory, and show that the approach is significantly more efficient than alternating direction method of multipliers and as efficient as the centralized interior-point solver.

42 ENGINEERING↗

The Effect of Surface Heating Heterogeneity on Boundary Layer Height and Its Dependence on Background Wind Speed

The planetary boundary layer height (PBLH) is a fundamental variable of the planetary boundary layer (PBL). The effect of surface heterogeneity is challenging in the PBL parameterization for numerical weather and climate models. Here we use large eddy simulation data to investigate the impact of surface heating heterogeneity on the PBLH spatial variations and mean values over a domain of typical mesoscale model grid size. It is found that this impact depends on background wind condition. Variance decomposition and Fourier spectra both reveal that for the fully developed sheared convective PBL, surface heterogeneity contributes little to the spatial variation of PBLH, except for the case with heterogeneity scale of 14.4 km. This suggests that surface heterogeneity with length scales less than ~10 km, which is typical for mesoscale modeling, does not induce significant subgrid spatial variation of PBLH. The domain-averaged PBLH is found to generally increase as surface heterogeneity scale decreases, until reaching the scale on the order of PBLH. The findings can be used to inform the parameterization development of PBL processes over heterogeneous surface.

54 ENVIRONMENTAL SCIENCES↗