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At least 127 records · Page 7

Streamlining Ocean Dynamics Modeling with Fourier Neural Operators: A Multiobjective Hyperparameter and Architecture Optimization Approach

Training an effective deep learning model to learn ocean processes involves careful choices of various hyperparameters. We leverage DeepHyper’s advanced search algorithms for multiobjective optimization, streamlining the development of neural networks tailored for ocean modeling. The focus is on optimizing Fourier neural operators (FNOs), a data-driven model capable of simulating complex ocean behaviors. Selecting the correct model and tuning the hyperparameters are challenging tasks, requiring much effort to ensure model accuracy. DeepHyper allows efficient exploration of hyperparameters associated with data preprocessing, FNO architecture-related hyperparameters, and various model training strategies. We aim to obtain an optimal set of hyperparameters leading to the most performant model. Moreover, on top of the commonly used mean squared error for model training, we propose adopting the negative anomaly correlation coefficient as the additional loss term to improve model performance and investigate the potential trade-off between the two terms. The numerical experiments show that the optimal set of hyperparameters enhanced model performance in single timestepping forecasting and greatly exceeded the baseline configuration in the autoregressive rollout for long-horizon forecasting up to 30 days. Utilizing DeepHyper, we demonstrate an approach to enhance the use of FNO in ocean dynamics forecasting, offering a scalable solution with improved precision.

97 MATHEMATICS AND COMPUTING↗

IRMA

IRMA (In)elastic Representation of Materials As S(α,β) evaluations IRMA turns one phonon model into three outputs that usually require three separate tool chains: an evaluated nuclear-data file, predicted neutron-scattering spectra, and scattering kernels for Monte Carlo transport. The three outputs draw on a single, consistent description of the material, so the evaluation, the spectroscopy that can validate it, and the transport that uses it always agree about the physics. Nuclear data. IRMA writes ENDF-6 File 7 thermal scattering evaluations on automatically constructed (α, β) grids. This part reimplements and generalizes NJOY's LEAPR: the classic kernels reproduce freshly generated NJOY2016 tapes digit for digit and published reference tapes to about 1e-4, and the generalized paths add the exact coherent one-phonon term, anisotropic Debye-Waller tensors, coherent elastic for arbitrary crystals, and a per-species partition for polyatomic materials. The tapes feed NJOY, AMPX, FUDGE, and every transport code downstream of them. Neutron spectroscopy. The irma.spectra forward model projects the same physics onto an instrument's kinematics and resolution: INS spectra for VISION and generic indirect geometries, and 2-D S(Q,E) powder maps for direct-geometry spectrometers, from a phonopy model or straight from a phonon DOS. It can be used to predict a proposed measurement before beam time; in analysis, it supplies the calculated single-scattering counterpart of a measured spectrum, from the same material description the evaluation was built from. Monte Carlo transport. The irma.ncrystal exporter writes per-temperature scattering kernels for the companion NCrystal plugin, so McStas, OpenMC, and other NCrystal-aware codes sample the same physics. The exported kernels carry the per-site anisotropic Debye-Waller tensors, keeping directional coherent-elastic physics that NCrystal's standard scalar treatment does not represent. With the same physics inside a transport code, an entire beamline becomes a virtual experiment: IRMA's end-to-end validation ran a custom McStas implementation of the ARCS spectrometer, assembled from the existing McVine and McStas models, against measured data. From a bare crystal structure. The irma mlip front end builds the phonon model itself: a structure file and a choice of potential are enough. Nine pretrained machine-learned interatomic potentials are supported, on a laptop CPU, with no first-principles calculation; an approximate phonon model for a new material costs minutes, not a DFT campaign, and the build emits prefilled inputs for all three outputs. The result is a good starting point rather than a finished evaluation: survey-quality physics with every parameter exposed for review. A converged atomistic calculation enters the same way, as a phonopy model, when higher fidelity is needed.

Ramic, Kemal [Oak Ridge National Laboratory (ORNL)↗

The Value of Hyperparameter Optimization in Phase-Picking Neural Networks

The effectiveness of neural networks for picking seismic phase arrival times has been demonstrated through several case studies, and seismic monitoring programs are starting to adopt the technology into their workflows. However, published models were designed and trained using rather arbitrary choices of hyperparameters, limiting their performance. In this study, we use phase picks from both routine and template-matching analyses from multiple regions (Ridgecrest, California; Kilauea, Hawaii; Yellowstone, Wyoming–Montana–Idaho) to test a hyperparameter optimization scheme for phase-picking neural networks and to evaluate their performance. We show that a published model, namely PhaseNet (Zhu and Beroza, 2019), can be simplified and improved with reasonable effort and there are preferred choices of hyperparameters that increase the performance. We also show that models optimized based on the arrival times reported in routine event catalogs consistently perform well when picking arrival times of smaller events, which is crucial for many tasks from microseismicity to explosion monitoring.

58 GEOSCIENCES↗

Informing Robust Functional Relationship Benchmarks: An Evaluation of the Temperature Sensitivity of Ecosystem Respiration Across the Arctic-Boreal Region

During land model development, simulated carbon dynamics are often benchmarked against observational data sets to evaluate model performance. Functional relationship benchmarks are the relationship between a driving variable (e.g., temperature) and a response variable (e.g., ecosystem respiration) and are a promising tool for assessing model performance by evaluating modeled sensitivities to changing environmental conditions. However, observed functional relationships can be influenced by choices made during data collection and throughout the benchmarking process, impacting the inferred skill of land models. To avoid misrepresenting a model's true performance, it is necessary to systematically evaluate best practices when constructing functional relationship benchmarks. We developed a set of guidelines for constructing functional relationship benchmarks, considering the choice of data set, number of daily observations, temporal extent, and temporal resolution across Alaska and Canada over a 20-year period from 2001 to 2020. The temperature sensitivity of ecosystem respiration from observations, evaluated through an apparent Q 10 , is highly variable both spatially and as a result of the data processing approach applied in the benchmark formation. When benchmarking 13 models from the Warming Permafrost Model Intercomparison Project (WrPMIP), the range in inferred model skill is substantially impacted by the choices applied in constructing functional relationship benchmarks. The inferred performance of a given model is most sensitive to the number of daily observations and temporal extent, followed by choice of benchmark data set and temporal averaging. Results from this analysis can guide the development of consistent and robust functional relationships for future model evaluation studies.

Poe, Jeralyn [Northern Arizona University, Flagsta↗

A comparison of effective field theory models of redshift space galaxy power spectra for DESI 2024 and future surveys

In preparation for the next generation of galaxy redshift surveys, and in particular the year-one data release from the Dark Energy Spectroscopic Instrument (DESI), we investigate the consistency of a variety of effective field theory models that describe the galaxy-galaxy power spectra in redshift space into the quasi-linear regime using 1-loop perturbation theory. These models are employed in the pipelines velocileptors, PyBird, and Folpsν. While these models have been validated independently, a detailed comparison with consistent choices has not been attempted. After briefly discussing the theoretical differences between the models we describe how to provide a more apples-to-apples comparison between them. We present the results of fitting mock spectra from the AbacusSummit suite of N-body simulations provided in three redshift bins to mimic the types of dark time tracers targeted by the DESI survey. We show that the theories behave similarly and give consistent constraints in both the forward-modeling and ShapeFit compressed fitting approaches. We additionally generate (noiseless) synthetic data from each pipeline to be fit by the others, varying the scale cuts in order to show that the models agree within the range of scales for which we expect 1-loop perturbation theory to be applicable. Finally, this work lays the foundation of Full-Shape analysis with DESI Y1 galaxy samples where in the tests we performed, we found no systematic error associated with the modeling of the galaxy redshift space power spectrum for this volume.

79 ASTRONOMY AND ASTROPHYSICS↗

Analyzing users’ preferences between personal and pooled rideshare services using a mixed logit modeling approach

Ridesharing has become an increasingly popular transportation method over the past decade. Transportation network companies such as Uber and Lyft generally provide two types of rideshare services: personal rideshare, in which users ride alone or with individuals they know, and pooled rideshare, in which users ride with passengers they do not know but share similar routes. Pooled rideshare is capable of reducing energy consumption and traffic in the transportation system in comparison to personal rideshare. Despite the growth in trip volume, ridesharing usage is still low compared to other popular transportation methods in the U.S., particularly traveling in one’s own personal vehicle. Furthermore, pooled rideshare usage is lower than personal rideshare. To understand riders’ preferences, a national survey (N = 2884) was conducted in the U.S. to investigate users’ choice behaviors in rideshare services examining personal versus pooled rideshare. Each survey respondent completed 20 stated-preference scenarios where participants choose between a personal or pooled rideshare option. Based on the responses, a mixed logit model was developed to capture the choice behavior preferences of the participants. The model unveiled the impact of demographic and trip attribute variables on users’ rideshare preferences. The discussion encompassed insights into demographic backgrounds and trip attributes, accompanied by a set of policy recommendations aimed at enhancing future pooled rideshare utilization.

Choice model↗

Comparing Compressed and Full-Modeling analyses with FOLPS: implications for DESI 2024 and beyond

The Dark Energy Spectroscopic Instrument (DESI) will provide unprecedented information about the large-scale structure of our Universe. In this work, we study the robustness of the theoretical modelling of the power spectrum of F OLPS , a novel effective field theory-based package for evaluating the redshift space power spectrum in the presence of massive neutrinos. We perform this validation by fitting the AbacusSummit high-accuracy N -body simulations for Luminous Red Galaxies, Emission Line Galaxies and Quasar tracers, calibrated to describe DESI observations. We quantify the potential systematic error budget of F OLPS finding that the modelling errors are fully sub-dominant for the DESI statistical precision within the studied range of scales. Additionally, we study two complementary approaches to fit and analyse the power spectrum data, one based on direct Full-Modelling fits and the other on the ShapeFit compression variables, both resulting in very good agreement in precision and accuracy. In each of these approaches, we study a set of potential systematic errors induced by several assumptions, such as the choice of template cosmology, the effect of prior choice in the nuisance parameters of the model, or the range of scales used in the analysis. Furthermore, we show how opening up the parameter space beyond the vanilla ΛCDM model affects the DESI observables. These studies include the addition of massive neutrinos, spatial curvature, and dark energy equation of state. We also examine how relaxing the usual Cosmic Microwave Background and Big Bang Nucleosynthesis priors on the primordial spectral index and the baryonic matter abundance, respectively, impacts the inference on the rest of the parameters of interest. This paper pathways towards performing a robust and reliable analysis of the shape of the power spectrum of DESI galaxy and quasar clustering using F OLPS .

79 ASTRONOMY AND ASTROPHYSICS↗

Scaling and merging time-resolved pink-beam diffraction with variational inference

Time-resolved x-ray crystallography (TR-X) at synchrotrons and free electron lasers is a promising technique for recording dynamics of molecules at atomic resolution. While experimental methods for TR-X have proliferated and matured, data analysis is often difficult. Extracting small, time-dependent changes in signal is frequently a bottleneck for practitioners. Recent work demonstrated this challenge can be addressed when merging redundant observations by a statistical technique known as variational inference (VI). However, the variational approach to time-resolved data analysis requires identification of successful hyperparameters in order to optimally extract signal. In this case study, we present a successful application of VI to time-resolved changes in an enzyme, DJ-1, upon mixing with a substrate molecule, methylglyoxal. We present a strategy to extract high signal-to-noise changes in electron density from these data. Furthermore, we conduct an ablation study, in which we systematically remove one hyperparameter at a time to demonstrate the impact of each hyperparameter choice on the success of our model. We expect this case study will serve as a practical example for how others may deploy VI in order to analyze their time-resolved diffraction data.

47 OTHER INSTRUMENTATION↗

Tools for probing new physics with newly discovered gamma-ray targets

Here, we present a computational tool, TweedleDEE, for empirically modeling diffuse gamma-ray background emission in a 1° region of the sky, using publicly available gamma-ray data off-axis from the region of interest. This background model allows a user to perform a purely data-driven search for anomalous localized sources of gamma-ray emission, including new physics. A major application of this tool would be in searching for dark matter annihilation in newly discovered astrophysical targets. For this purpose, we derive a scaling relation for determining velocity-dependent 𝐽-factors using only the stellar parameters, which can be broadly applied to obtain dark matter constraints from new targets. As an application of these tools, we use TweedleDEE and MADHATv2 to perform the first search for dark matter annihilation in the newly discovered Leo VI dwarf spheroidal galaxy, and present model constraints for a variety of choices of the annihilation channel and velocity dependence of the cross section.

dark matter↗

Measurement of groomed event shape observables in deep-inelastic electron-proton scattering at HERA

The H1 Collaboration at HERA reports the first measurement of groomed event shape observables in deep inelastic electron-proton scattering (DIS) at $\sqrt{s} =319$ GeV, using data recorded between the years 2003 and 2007 with an integrated luminosity of 351 pb -1 . Event shapes provide incisive probes of perturbative and non-perturbative QCD. Grooming techniques have been used for jet measurements in hadronic collisions; this paper presents the first application of grooming to DIS data. The analysis is carried out in the Breit frame, utilizing the novel Centauro jet clustering algorithm that is designed for DIS event topologies. Events are required to have squared momentum-transfer $Q^2 > 150$ GeV 2 and inelasticity $0.2< y < 0.7$. We report measurements of the production cross section of groomed event 1-jettiness and groomed invariant mass for several choices of grooming parameter. Monte Carlo model calculations and analytic calculations based on Soft Collinear Effective Theory are compared to the measurements.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DEMOS (Demographic Microsimulator Tool for Longitudinal Synthetic Population) [SWR-25-135] related to NLR SWR-26-076

The Demographic Microsimulator (DEMOS) is an agent-based simulation framework used to model the evolution of population demographic characteristics and lifecycle events, such as education attainment, marital status, and other key transitions. DEMOS modules are designed to capture the interdependencies between short-term and long-term lifecycle events, which are often influential in downstream transportation and land-use modeling. A key feature of DEMOS is its ability to track changes in an agent’s demographic status from year t to year t + 1. This structure allows the model to evolve populations over any user-defined time horizon. As a result, DEMOS is well suited for analyzing medium- and long-term transportation-related decisions, including household vehicle transactions (e.g., purchasing, selling, or replacing vehicles) and work location choices. Core features of DEMOS include the modeling of more than ten lifecycle events, behaviorally realistic patterns informed by long-running panel data, explicit representation of interdependencies among lifecycle processes, and a flexible, modular simulation architecture. A technical memorandum describing DEMOS is available here. The memorandum provides an overview of the framework’s functionality, model structure, input and output data, and its applications in transportation planning and broader policy analysis contexts. Interested readers are also encouraged to consult the paper listed below for additional details on the DEMOS methodology. Sun, Bingrong, Shivam Sharda, Venu M. Garikapati, Mohamed Amine Bouzaghrane, Juan Caicedo, Srinath Ravulaparthy, Isabel Viegas de Lima, Ling Jin, C. Anna Spurlock, and Paul Waddell. "Demographic Microsimulator for Integrated Urban Systems: Adapting Panel Survey of Income Dynamics to Capture the Continuum of Life." Transportation Research Record (2025): 03611981251333339.

Sun, Bingrong [National Laboratory of the Rockies ↗

The DECADE cosmic shear project III: validation of analysis pipeline using spatially inhomogeneous data

We present the pipeline for the cosmic shear analysis of the Dark Energy Camera All Data Everywhere (DECADE) weak lensing dataset: a catalog consisting of 107 million galaxies observed by the Dark Energy Camera (DECam) in the northern Galactic cap. The catalog derives from a large number of disparate observing programs and is therefore more inhomogeneous across the sky compared to existing lensing surveys. First, we use simulated data-vectors to show the sensitivity of our constraints to different analysis choices in our inference pipeline, including sensitivity to residual systematics. Next we use simulations to validate our covariance modeling for inhomogeneous datasets. Finally, we show that our choices in the end-to-end cosmic shear pipeline are robust against inhomogeneities in the survey, by extracting relative shifts in the cosmology constraints across different subsets of the footprint/catalog and showing they are all consistent within 1σ to 2σ. This is done for forty-six subsets of the data and is carried out in a fully consistent manner: for each subset of the data, we re-derive the photometric redshift estimates, shear calibrations, survey transfer functions, the data vector, measurement covariance, and finally, the cosmological constraints. Our results show that existing analysis methods for weak lensing cosmology can be fairly resilient towards inhomogeneous datasets. This also motivates exploring a wider range of image data for pursuing such cosmological constraints.

79 ASTRONOMY AND ASTROPHYSICS↗

Comparing computational times for simulations when using PBPK model template and stand-alone implementations of PBPK models

Introduction We previously developed a PBPK model template that consists of a single model “superstructure” with equations and logic found in many physiologically based pharmacokinetic (PBPK) models. Using the template, one can implement PBPK models with different combinations of structures and features. Methods To identify factors that influence computational time required for PBPK model simulations, we conducted timing experiments using various implementations of PBPK models for dichloromethane and chloroform, including template and stand-alone implementations, and simulating four different exposure scenarios. For each experiment, we measured the required computational time and evaluated the impacts of including various model features (e.g., number of output variables calculated) and incorporating various design choices (e.g., different methods for estimating blood concentrations). Results We observed that model implementations that treat body weight and dependent quantities as constant (fixed) parameters can result in a 30% time savings compared with options that treat body weight and dependent quantities as time-varying. We also observed that decreasing the number of state variables by 36% in our PBPK model template led to a decrease of 20–35% in computational time. Other factors, such as the number of output variables, the method for implementing conditional statements, and the method for estimating blood concentrations, did not have large impacts on simulation time. In general, simulations with PBPK model template implementations of models required more time than simulations with stand-alone implementations, but the flexibility and (human) time savings in preparing and reviewing a model implemented using the PBPK model template may justify the increases in computational time requirements. Conclusion Our findings concerning how PBPK model design and implementation decisions impact computational speed can benefit anyone seeking to develop, improve, or apply a PBPK model, with or without the PBPK model template.

Bernstein, Amanda S.↗

Enhancing Photosynthesis Simulation Performance in ESMs with Machine Learning-Assisted Solvers

When simulating vegetation dynamics, photosynthesis accounts for a large fraction of the computational cost in most Earth System Models (ESMs). This is largely since photosynthesis is represented as a system of nonlinear equations, and the solution requires the use of an initial guess followed by many iterations of the numerical solver to obtain a solution. We use machine learning (ML) to replicate the response surface of the model’s numerical solver to improve the choice of initial guess, therefore requiring fewer iterations to obtain a final solution. We implemented this test on the leaf-level calculations as well as at the canopy scale, and for both we observed fewer iterations of the photosynthesis solver when a ML-based initial guess was implemented. The model tested here is the Energy Exascale Earth System Model - Land Model (ELM). The ML-based algorithms used here are trained on simulations from the model itself and used only to improve the initial guess for the solver; therefore, the model maintains its own set of physics to obtain the final solution. This work shows novel ways to utilize ML-based methods to improve the performance of numerical solvers in ESMs.

Massoud, Elias [ORNL] (ORCID:0000000217725361)↗

Material Selection and Heat Transfer Model for PTUHS Device

The Path to Ultimate Heat Sink Device (PTUHS) is a passive safety system that utilizes a radiative heat transfer valve to control the rate at which heat is removed from a nuclear reactor pressure vessel (RPV) and dispersed into surrounding soil. The material selection for the PTUHS device is investigated, where the thermophysical properties are either maximized or minimized bases on what section of the PTUHS that material is being used for. Final recommendations of material choice are then presented. The heat transfer model of the PTUHS device is solved in ABAQUS, where a normal operating conditions and SCRAM conditions are solved. These temperature maps and heat flux of the system show the system's ability, where minimal heat is lost during normal operating conditions and system failure in a SCRAM scenario due to temperatures that were reached.

42 - ENGINEERING↗

A generative artificial intelligence framework for long-time plasma turbulence simulations

Generative deep learning techniques are employed in a novel framework for the construction of surrogate models capturing the spatiotemporal dynamics of 2D plasma turbulence. The proposed Generative Artificial Intelligence Turbulence (GAIT) framework enables the acceleration of turbulence simulations for long-time transport studies. GAIT leverages a convolutional variational auto-encoder and a recurrent neural network to generate new turbulence data from existing simulations, extending the time horizon of transport studies with minimal computational cost. The application of the GAIT framework to plasma turbulence using the Hasegawa–Wakatani (HW) model is presented, evaluating its performance via various analyses. Very good agreement is found between the GAIT and the HW models in the spatiotemporal Fourier and Proper Orthogonal Decomposition spectra, the flow topology characterized by the Okubo–Weiss parameter, and the time autocorrelation function of turbulent fluctuations. Excellent agreement has also been obtained in the probability distribution function of particle displacements and the effective turbulent diffusivity. In-depth analyses of the latent space of turbulent states, choice of hyperparameters and alternative deep learning models for the time prediction are presented. Our results highlight the potential of Artificial Intelligence-based surrogate models to overcome the computational challenges in turbulence simulation, which can be extended to other situations such as geophysical fluid dynamics.

Artificial intelligence↗

Influence of alloy solidification path on melt pool behavior in additive manufacturing

Numerical models used to study transport phenomena in laser-powder bed fusion processes often rely on assumptions and simplifications to reduce their computational expense. One common simplification is in the description of latent heat evolution during the solid-liquid phase change (i.e., the solidification pathway), justified by the fact that the mushy zone thickness is similar to the numerical grid spacing used for continuum transport models. The lack of resolution of transport phenomena in the mushy zone motivates the use of computationally convenient solidification paths such as linear or sigmoidal relationships over pathways derived from fundamental solidification theory such as equilibrium or Scheil models. In the present work, an uncertainty quantification (UQ) framework is used to analyze the influence of solidification pathway selection on the solidification dynamics and melt pool geometries in laser based additive manufacturing (AM) of IN625. Results show the solidification pathway has a quantifiable influence on the cooling rate at the liquidus isotherm, mushy zone thickness, and solidification time. Due to similarities in the latent heat evolution at the beginning of solidification, the equilibrium and Scheil models predict similar cooling rates near the liquidus isotherm, however the wider freezing range of Scheil leads to a wider mushy zone compared to equilibrium. The non-physical latent heat release profiles of sigmoidal and linear paths lead to significant overpredictions of cooling rates at the liquidus isotherm compared to equilibrium and Scheil. Finally, these results indicate that careful consideration should be given to the choice of solidification pathway to ensure reliable model predictions.

36 MATERIALS SCIENCE↗