Search NASA⌕ Search

SEARCH · Search NASA

Results for “training efficiency”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Active learning emulators for nuclear two-body scattering in momentum space

In this work we extend the active learning emulators for two-body scattering in coordinate space with error estimation, recently developed by Maldonado et al. [Phys. Rev. C 112, 024002], to coupled-channel scattering in momentum space. Our full-order model (FOM) solver is based on the Lippmann-Schwinger integral equation for the scattering t-matrix as opposed to the radial Schrödinger equation. We use (Petrov-)Galerkin projections and high-fidelity calculations at a few snapshots across the parameter space of the interaction to construct efficient reduced-order models (ROMs), trained by a greedy algorithm for locally optimal snapshot selection. Both the FOM solver and the corresponding ROMs are implemented efficiently in Python using Google's JAX library. We present results for emulating scattering phase shifts in coupled and uncoupled channels and cross sections, and assess the accuracy of the developed ROMs and their computational speedup factors. We also develop emulator error estimation for both the t-matrix and the total cross section. The software framework for reproducing and extending our results is publicly available. Together with our recent advances in developing active-learning emulators for three-body scattering, these emulator frameworks set the stage for full Bayesian calibrations of chiral nuclear interactions and optical models against scattering data with quantified emulator errors.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Delivering Effective Virtual Energy-Focused Trainings: Successful Strategies and Lessons Learned from the Virtual Cohort In-Plant Training Pilot

While there are always barriers to energy efficiency efforts, few challenges have been as severe as the global COVID-19 pandemic. Many manufacturers throughout the United States and the world have been trying to determine how to safely open and operate their plants. To minimize the number of people working within facilities and maximize the physical distance between workers, only essential facility engineers are allowed into plants to ensure proper operations. The Department of Energy’s Better Plants Program created In-Plant Trainings (INPLTs) to help partners develop in-house expertise in energy efficiency. Delivering INPLTs in the traditional in-person fashion is infeasible under these circumstances. To continue providing INPLTs during this difficult time, the Better Plants Program piloted Virtual Cohort In-Plant Trainings (VINPLTs) on wastewater treatment and ammonia industrial refrigeration systems from October 27 to November 19, 2020. This paper provides an overview of the pilot, then discusses successful strategies and lessons learned from this pilot for delivering effective virtual energy-focused trainings.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2022

Improving deep learning performance for predicting large-scale geological ${{CO}_{2}}$ sequestration modeling through feature coarsening

Physics-based reservoir simulation for fluid flow in porous media is a numerical simulation method to predict the temporal-spatial patterns of state variables (e.g. pressure p) in porous media, and usually requires prohibitively high computational expense due to its non-linearity and the large number of degrees of freedom (DoF). This work describes a deep learning (DL) workflow to predict the pressure evolution as fluid flows in large-scale 3-dimensional(3D) heterogeneous porous media. In particular, we develop an efficient feature coarsening technique to extract the most representative information and perform the training and prediction of DL at the coarse scale, and further recover the resolution at the fine scale by spatial interpolation. We validate the DL approach to predict pressure field against physics-based simulation data for a field-scale 3D geologic CO 2 sequestration reservoir model. We evaluate the impact of feature coarsening on DL performance, and observe that the feature coarsening not only decreases the training time by >74% and reduces the memory consumption by >75%, but also maintains temporal error 0.63% on average. Besides, the DL workflow provides predictive efficiency with 1406 times speedup compared to physics-based numerical simulation. The key findings from this research significantly improve the training and prediction efficiency of deep learning model to deal with large-scale heterogeneous reservoir models, and thus it can also be further applied to accelerate workflows of history matching and reservoir optimization for close-loop reservoir management.

58 GEOSCIENCES↗
DOE OSTI2022

Multitask Machine Learning of Collective Variables for Enhanced Sampling of Rare Events

Computing accurate reaction rates is a central challenge in computational chemistry and biology because of the high cost of free energy estimation with unbiased molecular dynamics. In this work, a data-driven machine learning algorithm is devised to learn collective variables with a multitask neural network, where a common upstream part reduces the high dimensionality of atomic configurations to a low dimensional latent space and separate downstream parts map the latent space to predictions of basin class labels and potential energies. Here, the resulting latent space is shown to be an effective low-dimensional representation, capturing the reaction progress and guiding effective umbrella sampling to obtain accurate free energy landscapes. This approach is successfully applied to model systems including a 5D Müller Brown model, a 5D three-well model, the alanine dipeptide in vacuum, and an Au(110) surface reconstruction unit reaction. It enables automated dimensionality reduction for energy controlled reactions in complex systems, offers a unified and data-efficient framework that can be trained with limited data, and outperforms single-task learning approaches, including autoencoders.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Development of Machine-Learned Interatomic Potentials to Predict Structure, Transport, and Reactivity in Platinum-Based Fuel Cells

Machine-learned interatomic potentials (MLIPs) have rapidly progressed in accuracy, speed, and data efficiency in recent years. However, training robust MLIPs in multicomponent systems remains a challenge. In this work, we train an MLIP to describe hydrated Nafion ionomers and platinum catalysts, which are important components of fuel cells, by constructing a diverse training set to describe the bulk polymer and interfacial catalyst–polymer interactions well. We use our trained MLIP to study the properties of the platinum–Nafion system, including polymer structure, proton mobility in a bulk Nafion polymer and near a platinum-Nafion interface, and reactions near and far from the interface, finding excellent results for structure and reactions contained within our training set. Transport seems to be well described, with both vehicular transport and Grotthuss hopping captured, although converged calculations of diffusivities were not computed because they require calculations of tens of nanoseconds that are challenging with current state-of-the-art MLIPs. The combined insights that this model provides can be leveraged to optimize fuel cell performance, and the approach can be applied to other chemical processes and devices where structure, transport, and reactivity all contribute to the overall observed performance.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2021

Automated Classification of Plasma Regions Using 3D Particle Energy Distributions

We investigate the properties of the ion sky maps produced by the Dual Ion Spectrometers (DIS) from the Fast Plasma Investigation (FPI). We have trained a convolutional neural network classifier to predict four regions crossed by the Magnetospheric Multiscale Mission (MMS) on the dayside magnetosphere: solar wind, ion foreshock, magnetosheath, and magnetopause using solely DIS spectrograms. The accuracy of the classifier is urn:x-wiley:21699380:media:jgra56742:jgra56742-math-0001%. We use the classifier to detect mixed plasma regions, in particular to find the bow shock regions. A similar approach can be used to identify the magnetopause crossings and reveal regions prone to magnetic reconnection. Data processing through the trained classifier is fast and efficient and thus can be used for classification for the whole MMS database.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Homogeneous ice nucleation in an ab initio machine-learning model of water

Molecular simulations have provided valuable insight into the microscopic mechanisms underlying homogeneous ice nucleation. While empirical models have been used extensively to study this phenomenon, simulations based on first-principles calculations have so far proven prohibitively expensive. Here, we circumvent this difficulty by using an efficient machine-learning model trained on density-functional theory energies and forces. We compute nucleation rates at atmospheric pressure, over a broad range of supercoolings, using the seeding technique and systems of up to hundreds of thousands of atoms simulated with ab initio accuracy. The key quantity provided by the seeding technique is the size of the critical cluster (i.e., a size such that the cluster has equal probabilities of growing or melting at the given supersaturation), which is used together with the equations of classical nucleation theory to compute nucleation rates. We find that nucleation rates for our model at moderate supercoolings are in good agreement with experimental measurements within the error of our calculation. We also study the impact of properties such as the thermodynamic driving force, interfacial free energy, and stacking disorder on the calculated rates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Generalizing the Gurson model using symbolic regression and transfer learning to relax inherent assumptions

Abstract To generate material models with fewer limiting assumptions while maintaining closed-form, interpretable solutions, we propose using genetic programming based symbolic regression (GPSR), a machine learning (ML) approach that describes data using free-form symbolic expressions. To maximize interpretability, we start from an analytical, derived material model, the Gurson model for porous ductile metals, and systematically relax inherent assumptions made in its derivation to understand each assumption’s contribution to the GPSR model forms. We incorporate transfer learning methods into the GPSR training process to increase GPSR efficiency and generate models that abide by known mechanics of the system. The results show that regularizing the GPSR fitness function is critical for generating physically valid models and illustrate how GPSR allows a high level of interpretability compared with other ML approaches. The method of systematic assumption relaxation allows the generation of models that address limiting assumptions found in the Gurson model, and the symbolic forms allow conjecture of decreased material strength due to void interaction and non-symmetric void shapes.

36 MATERIALS SCIENCE↗
DOE OSTI2026

MATEY: multiscale adaptive transformer models for spatiotemporal physical systems

Accurate representation of the multiscale features in spatiotemporal physical systems using vision transformer architectures requires extremely long, computationally prohibitive token sequences. To address this issue, we propose two novel adaptive tokenization schemes that dynamically adjust patch sizes based on local features: one ensures convergent behavior to uniform patch refinement, while the other offers better computational efficiency. Moreover, we present a set of spatiotemporal attention schemes, where the temporal or axial spatial dimensions are decoupled, to evaluate their baseline computational and data efficiencies and to determine whether adaptive tokenization can improve this performance. We assess the performance of the proposed multiscale adaptive model, MATEY, in a sequence of experiments. Compared to a full spatiotemporal attention scheme or a scheme that decouples only the temporal dimension, we find that fully decoupled axial attention is less efficient and expressive, requiring more training time and model parameters to achieve the same accuracy. The experiments on the adaptive tokenization schemes show that, compared to a uniformly refined model, the proposed schemes achieve comparable or improved accuracy at a much lower cost in the tested two-dimensional settings. While the asymptotic analysis suggests the potential for favorable scaling, empirical validation at substantially longer sequence lengths remains to be performed in future work. Finally, we demonstrate in two fine-tuning tasks featuring different physics that models pretrained on PDEBench data outperform the ones trained from scratch, especially in the low data regime with frozen attention.

adaptive tokenization↗
DOE OSTI2022

Neural Lyapunov Differentiable Predictive Control

We present a learning-based predictive control methodology using the differentiable programming framework with sufficient Lyapunov-based guarantees. The neural Lyapunov differentiable predictive control (NLDPC) learns the policy by constructing a computational graph encompassing the system dynamics, state, and input constraints, and the necessary Lyapunov certification constraints, and thereafter using the automatic differentiation to update the neural policy parameters. In conjunction, our approach jointly learns a Lyapunov function that certifies the regions of state-space with stable dynamics. We also provide an initial condition sampling-based statistical guarantee for the training of NLDPC. Our offline training approach provides a computationally efficient and scalable alternative to classical model predictive control solutions, which now directly comes with Lyapunov based guarantees as shown in this paper. We substantiate the advantages of the proposed approach with simulations to stabilize the double integrator model and on an example of controlling an aircraft model.

Mukherjee, Sayak↗
DOE OSTI2026

3D Deep Learning Joint Inversion of Active Seismic Full Waveform and Passive Seismic Traveltime Data for Reservoir Imaging and Uncertainty Quantification

Here, we present deep learning (DL) networks for three-dimensional (3D) joint inversion of active seismic full waveform and passive seismic traveltime data to image reservoirs and their properties and quantify imaging uncertainties. Active seismic full-waveform data can provide high-resolution monitoring images but are collected only intermittently because of their high acquisition cost. In contrast, passive seismic data can be gathered at relatively low cost between regular active surveys, although their imaging quality can be compromised by factors such as low signal-to-noise ratios and limited ray coverage of the target. Although these datasets are routinely acquired together at CO 2 storage sites, their combined inversion within a 3D DL framework has not been previously demonstrated. To our knowledge, this is the first study to address this gap, combining the strength of both data types. For efficient data storage and DL training with large 3D seismic datasets, we use a 3D data matrix in which a random number of passive seismic traveltime data are stored as parabolic envelopes using one-hot encoding and a 3D full-waveform data matrix in which multiple shot gathers are summed. Two network architectures are evaluated: a single-encoder U-Net for single-data type inversion and a dual-encoder U-Net for joint inversion of active and passive seismic data. We also evaluate the single-encoder U-Net for joint inversion by concatenating full-waveform data and traveltime data. We propose a systematic approach for selecting an optimal dropout rate that balances regularization during training and Monte Carlo dropout-based uncertainty quantification during prediction by examining the correlation coefficient between standard deviation and prediction error, along with the training misfit, across a range of dropout rates. 3D DL inversion experiments include five different network configurations, with evaluations under ideal, noisy and dropout-enabled conditions. Both model and data uncertainties are assessed, as well as their combined effects. Across all conditions, the networks consistently predict accurate CO 2 saturation models with low prediction errors, such as a structural similarity index of 0.993 and CO 2 difference of 1.1%. Uncertainty estimates show strong spatial correlation with prediction errors, confirming the effectiveness of the proposed dropout selection approach. The results demonstrate that our DL approach, utilizing compact data representations and appropriate uncertainty quantification, yields accurate subsurface images under various inversion conditions and provides valuable insights into the reliability of predictions.

Um, Evan Schankee [Lawrence Berkeley National Labo↗
DOE OSTI2024

PPO And Friends

PPO and Friends (PPOAF) is a pytorch implementation of proximal policy optimization for single- and multi-agent reinforcement learning (the PPO), along with several optimizations and add-ons (the Friends) to enable efficient MPI-parallelized model training on HPC clusters.

Maguire, AlisterO↗
DOE OSTI2025

Fast Adaptive Neural Control of Resonant Extraction at Fermilab

We present progress on the development of a machine learning (ML) regulation system for third-order resonant extraction of the beam delivered to the Mu2e experiment at Fermilab. We consider classical and ML-based controllers optimized on semi-analytic simulations and provide performance comparisons for several models. Additionally, we discuss the efficiency of each model in training, which has implications for future work on adaptive control. We also discuss progress on developing optimized implementations of ML models for edge-based inference.

Whitbeck, A. [Fermilab] (ORCID:0000000342245164)↗
DOE OSTI2023

Testing Paired Neural Network Models for Aftershock Identification

Aftershock sequences are a burden to real-time seismic monitoring. Cross-correlation can be used because aftershocks exhibit similar waveforms, but the method is computationally expensive. Deep learning may be an alternative, as it is computationally efficient, but great attention to training and testing is required in order to trust that the model can generalize to new aftershock sequences. This is problematic for aftershock sequences, because large-magnitude earthquakes are unpredictable and are globally widespread. Here, we test several paired neural network (PNN) models trained on a augmented (noise-added) earthquake dataset, to determine whether they can be generalized to process real aftershock sequences. Two aftershock datasets that were originally detected by cross-correlation and subsequently validated by an expert analyst were used. We found that current PNN models struggle to generalize to aftershock sequences. However, we identify approaches to improve training future PNN models and believe that improvements may be achieved by transfer learning.

58 GEOSCIENCES↗
DOE OSTI2025

Developing Machine Learning Interatomic Potential for Fe-Cr-Ni Alloys

Accurate prediction of creep and fatigue behavior of stainless steel at elevated temperatures in hydrogen environment requires fundamental understanding of alloy-hydrogen interaction at cross-scale including bulk lattice and key defects such as vacancies, grain boundaries, surfaces, stacking faults, dislocations, and precipitates. This project aims to predict creep behavior of 347H stainless steel with H using machine learning interatomic potentials based on first-principles density functional theory simulations. The Moment Tensor Potentials platform is adopted for this work since it demonstrates a fine balance between model accuracy and computational efficiency. The potential is well trained based on large amount of high-fidelity density functional theory calculations. The validation is carried out by comparing various important properties including short range order, coefficient of thermal expansion, elastic properties, stacking fault energy, grain boundary energy, and surface energy. This work lays the foundation for reliable atomistic simulation of high temperature hydrogen attack of stainless steel.

density functional theory (DFT)↗
DOE OSTI2025

Fast Adaptive Neural Control of Resonant Extraction at Fermilab

We present progress on the development of a machine learning (ML) regulation system for third-order resonant extraction of the beam delivered to the Mu2e experiment at Fermilab. We consider classical and ML-based controllers optimized on semi-analytic simulations and provide perfor- mance comparisons for several models. Additionally, we discuss the efficiency of each model in training, which has implications for future work on adaptive control. We also discuss progress on developing optimized implementations of ML models for edge-based inference.

Whitbeck, A. [Fermilab]↗
DOE OSTI2022

Physics Informed Reinforcement Learning for Power Grid Control using Augmented Random Search

Wide adoption of deep reinforcement learning need to overcome several challenges in energy system domain, including scalability, learning from limited samples, and high-dimensional continuous state and action spaces. In this paper, we integrated physics-based information from the normal generator operation state formula in the reinforcement learning agent's neural network loss function, and applied an augmented random search agent to optimize the generator control under dynamic contingency. Simulation results demonstrated the reliability performance improvements in training speed, reward convergence, sampling efficiency, scalability, and transferability.

physics informed ML, Physics Informed Neural Netwo↗
DOE OSTI2023

Integrating Learning and Physics based Computation for Fast Online Transient Analysis

In this work, a novel method that integrates learning and physics based computation is developed for greatly accelerating the simulation of full power system transient trajectories. To solve the dynamic algebraic equations, the method replaces the time-consuming dynamic computation for generator dynamics with trained predictors, while retaining the time-efficient algebraic computation of solving AC-power flow (PF) for power systems. In particular, a predictor is trained for each generator, and the system trajectories are computed by alternating steps of calling the predictors and solving AC-PF. The proposed method also allows fully parallelizable training strategies and a flexible trade-off between training time and testing accuracy. Comprehensive evaluations of the proposed method for transient/dynamic contingency analysis of the New York/New England 16-machine 68-bus power systems demonstrate excellent performance and significant acceleration of computation.

24 POWER TRANSMISSION AND DISTRIBUTION↗