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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.

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At least 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Machine-learning interatomic potentials for interfaces in all-solid-state batteries: Perspectives on training data, model selection, and validation

Interfaces play a pivotal role in dictating the performance and reliability of all-solid-state batteries (ASSBs), where complex electro-chemo-mechanical phenomena at grain boundaries (GBs) and interfaces can lead to degradation and failure. Traditional atomistic simulation methods, such as first-principles calculations and classical molecular dynamics, face limitations in modeling these interfaces due to either high computational cost or insufficient transferability to the diverse atomic environments evolving at interfaces. Machine-learning interatomic potentials (MLIPs) have emerged as a transformative approach, enabling large-scale, high-accuracy simulations of disordered and chemically complex systems by leveraging the predictability of machine learning models trained on first-principles data. Recent applications of MLIPs have demonstrated their ability to capture intricate behaviors at ASSB interfaces, including ion transport, interfacial evolution, and degradation mechanisms, with accuracy and efficiency unattainable by conventional methods. This prospective paper presents comprehensive analysis and practical guidance for MLIP development for GBs and interfaces in ASSBs, with a focus on three key pillars: data generation, model selection, and validation. Here, we review the current state of MLIP applications for GBs and interfaces in both general and ASSB-specific materials, highlighting best practices and challenges in constructing diverse and representative datasets, choosing appropriate machine learning architectures, and rigorously validating model performance. We also discuss emerging strategies and opportunities for improved reliability and efficiency of MLIPs to simulate realistic interfaces in ASSBs.

Energy - Storage↗
DOE OSTI2025

Ferroelectric phase transition in group-IV monochalcogenides from an equivariant machine learned force field

Group-IV monochalcogenides are a class of layered ferroelectric semiconductors that have demonstrated spontaneous intrinsic polarization above room temperature. Here, in this study, we use the multi-atomic cluster expansion (MACE) machine learning architecture to train and test a force field capable of modeling the structural properties and second-order ferroelectric-to-paraelectric phase transition in a Group-IV monochalcogenide, GeSe. The model captures the double-well potential energy surface associated with the onset of macroscopic polarization in bulk GeSe within 12.5 meV/atom, as well as near-equilibrium properties like the phonon dispersion. The development of this quantitatively accurate force field enables long-time molecular dynamics simulations, which predict the critical temperature of the ferroelectric-to-paraelectric phase transition in bulk GeSe to be T c = 600 K. This study demonstrates the capabilities of equivariant force-fields to accurately describe phenomena associated with structural symmetry breaking.

ferroelectricity↗
DOE OSTI2020

Process optimization of complex geometries using feed forward control for laser powder bed fusion additive manufacturing

Additive manufacturing (AM) enables the fabrication of complex designs that are difficult to create by other means. Metal parts manufactured by laser powder bed fusion (LPBF) can incorporate intricate design features and demonstrate desirable mechanical properties. However, printing a part that is qualified for its intended application often involves reprinting and discarding many parts to eliminate defects, improve dimensional accuracy, and increase repeatability. The process of iteratively converging on the appropriate build parameters increases the time and cost of creating functional LPBF manufactured parts. This work describes a fast, scalable method for part-scale process optimization of arbitrary geometries. Additionally, the computational approach uses feature extraction to identify scan vectors in need of parameter adaptation and applies results from simulation-based feed forward control models. This method provides a framework to quickly optimize complex parts through the targeted application of models with a range of fidelity and by automating the transfer of optimization strategies to new part designs. The computational approach and algorithmic framework are described, a software package is implemented, the method is applied to parts with complex features, and parts are printed on a customized open architecture LPBF machine.

3D printing↗
DOE OSTI2026

Cross-domain digital twin architecture for predictive maintenance via machine learning and Large Language Models

This research introduces a comprehensive framework for creating and deploying a digital twin platform for continuous monitoring and predictive maintenance within industrial settings. Through utilizing advanced technologies, including Unreal Engine 5, Unity 3D, the Message Queue Telemetry Transport protocol, Random Forest machine learning algorithms, and Large Language Models (LLMs), we establish a platform that digitally reproduces physical equipment and translates digital controls into real-world actions. This facilitates preventive maintenance approaches and improves operational effectiveness. The digital twin platform gathers sensor data from operational equipment, analyzes it using machine learning, and delivers practical insights to prevent potential malfunctions and enhance equipment performance. Furthermore, the incorporation of a web portal enables efficient monitoring and access to historical data, educational materials, and equipment status information. Preliminary findings indicate that digital twins can transform industrial equipment management and maintenance methodologies.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Normal or abnormal? Machine learning for the leakage detection in carbon sequestration projects using pressure field data

The international commitments for atmospheric carbon reduction will require a rapid increase in carbon capture and storage (CCS) projects. The key to any successful CCS project lies in the long term storage and prevention of leakage of stored carbon dioxide (CO 2 ). In addition to being a greenhouse gas, CO 2 leaks reaching the surface can accumulate in low-lying areas resulting in a serious health risk. Among several alternatives, some of the more promising CCS storage formations are depleted oil and gas reservoirs, where the reservoirs had good geological seals prior to hydrocarbon extraction. With more CCS wells coming online, it is imperative to implement permanent, automated monitoring tools. We apply machine learning models to automate the leakage detection process in carbon storage reservoirs using rates of (CO 2 ) injection and pressure data measured by simple harmonic pulse testing (HPT). To validate the feasibility of this machine learning based workflow, we use data from HPT experiments carried out in the Cranfield oil field, Mississippi, USA. The data consist of a series of pulse tests conducted with baseline parameters and with an artificially introduced leak. Here, in this study, we pose the leakage detection task as an anomaly detection problem where deviation from the predicted behavior indicates leaks in the reservoir. Results show that different machine learning architectures such as multi-layer feed forward network, Long Short-Term Memory, and convolutional neural network are able to identify leakages and can provide early warning. These warnings can then be used to take remedial measures.

58 GEOSCIENCES↗
DOE OSTI2023

Machine Learning Models for Predicting Molecular UV–Vis Spectra with Quantum Mechanical Properties

Accurate understanding of Ultraviolet–visible (UV–Vis) spectra is critical for highthroughput design of compounds for drug discovery. Experimentally determining UV–Vis spectra can become expensive when dealing with a large quantity of novel molecules. This provides us an opportunity to drive computational advances in molecular property predictions using quantum mechanics and machine learning. In this work, we use both Quantum Mechanically (QM) predicted and measured UV–Vis spectra as input to modify four different machine learning architectures: UVvis-SchNet, UVvis- DTNN, UVvis-Transformer, and UVvis-MPNN. Here we find that the UVvis-MPNN model outperforms the other models when using optimized 3D coordinates and QM predicted spectra as input features. This model has the highest performance for predicting UVVisible spectra with a training RMSE of 0.06 and validation RMSE of 0.08.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Application-specific machine-learned interatomic potentials: exploring the trade-off between DFT convergence, MLIP expressivity, and computational cost

Machine-learned interatomic potentials (MLIPs) are revolutionizing computational materials science and chemistry by offering an efficient alternative to ab initio molecular dynamics (MD) simulations. However, fitting high-quality MLIPs remains a challenging, time-consuming, and computationally intensive task where numerous trade-offs have to be considered, e.g., How much and what kind of atomic configurations should be included in the training set? Which level of ab initio convergence should be used to generate the training set? Which loss function should be used for fitting the MLIP? Which machine learning architecture should be used to train the MLIP? The answers to these questions significantly impact both the computational cost of MLIP training and the accuracy and computational cost of subsequent MLIP MD simulations. In this study, we use a configurationally diverse beryllium dataset and quadratic spectral neighbor analysis potential. We demonstrate that joint optimization of energy versus force weights, training set selection strategies, and convergence settings of the ab initio reference simulations, as well as model complexity can lead to a significant reduction in the overall computational cost associated with training and evaluating MLIPs. This opens the door to computationally efficient generation of high-quality MLIPs for a range of applications which demand different accuracy versus training and evaluation cost trade-offs.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Investigating boosted decision trees as a guide for inertial confinement fusion design

Inertial confined fusion experiments at the National Ignition Facility have recently entered a new regime approaching ignition. Improved modeling and exploration of the experimental parameter space were essential to deepening our understanding of the mechanisms that degrade and amplify the neutron yield. The growing prevalence of machine learning in fusion studies opens a new avenue for investigation. Here in this paper, we have applied the Gradient-Boosted Decision Tree machine-learning architecture to further explore the parameter space and find correlations with the neutron yield, a key performance indicator. We find reasonable agreement between the measured and predicted yield, with a mean absolute percentage error on a randomly assigned test set of 35.5%. This model finds the characteristics of the laser pulse to be the most influential in prediction, as well as the hohlraum laser entrance hole diameter and an enhanced capsule fabrication technique. We used the trained model to scan over the design space of experiments from three different campaigns to evaluate the potential of this technique to provide design changes that could improve the resulting neutron yield. While these data-driven model cannot predict ignition without examples of ignited shots in the training set, it can be used to indicate that an unseen shot design will at least be in the upper range of previously observed neutron yields.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

‘Flux+Mutability’: a conditional generative approach to one-class classification and anomaly detection

Abstract Anomaly Detection is becoming increasingly popular within the experimental physics community. At experiments such as the Large Hadron Collider, anomaly detection is growing in interest for finding new physics beyond the Standard Model. This paper details the implementation of a novel Machine Learning architecture, called Flux+Mutability, which combines cutting-edge conditional generative models with clustering algorithms. In the ‘flux’ stage we learn the distribution of a reference class. The ‘mutability’ stage at inference addresses if data significantly deviates from the reference class. We demonstrate the validity of our approach and its connection to multiple problems spanning from one-class classification to anomaly detection. In particular, we apply our method to the isolation of neutral showers in an electromagnetic calorimeter and show its performance in detecting anomalous dijets events from standard QCD background. This approach limits assumptions on the reference sample and remains agnostic to the complementary class of objects of a given problem. We describe the possibility of dynamically generating a reference population and defining selection criteria via quantile cuts. Remarkably this flexible architecture can be deployed for a wide range of problems, and applications like multi-class classification or data quality control are left for further exploration.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Understanding the Interplay between Hardware Errors and User Job Characteristics on the Titan Supercomputer

Designing dependable supercomputers begins with an understanding of errors in real-world, large-scale systems. The Titan supercomputer at Oak Ridge National Laboratory provides a unique opportunity to investigate errors when an actual system is actively used by multiple concurrent users and workloads from diverse domains at varying scales. This study presents a thorough analysis of 6, 908, 497 hardware errors from 18, 688 compute nodes of Titan for 312, 215 user jobs over a 3-year time period. Through careful joining of two system logs – the Machine Check Architecture (MCA) log and the job scheduler log – we show the correlated pattern of hardware errors for each job and user, in addition to individual descriptive statistics of errors, jobs, and users. Since the majority of hardware errors are memory errors, this study also shows the importance of error correcting in memory systems.

Lim, Seung-Hwan↗
DOE OSTI2025

Agentic AI vs ML-Based Autotuning: A Comparative Study for Loop Reordering Optimization

High Performance Computing (HPC) applications rely heavily on code optimizations to achieve good performance on modern CPU and GPU architectures. Traditional Machine Learning auto-tuning approaches have demonstrated success in exploring high-dimensional spaces, but they often require expensive compile-run evaluations and lack adaptability for large HPC applications. The recent advances in Large Language Models (LLMs) and Agentic AI systems raise intriguing questions about the potential of these approaches to address specific optimization methodologies. This work aims to answer an essential question for the HPC community: “How Agentic AI Systems Compare to Traditional ML Autotuning Techniques?” To address this question, we present a comparative analysis between a traditional ML-based optimization approach and an Agentic AI system, evaluating their respective capabilities and limitations for loop-level optimization. In addition, we introduced a new Agentic AI system named LoopGen-AI using three different Large Language Models: GPT-4.1, Claude 4.0, and Gemini 2.5. A key finding is that LoopGen-AI achieves competitive per-formance with only a few program runs, the reasoning logs from the agents revealed that their decisions rely heavily on the combination of semantic understanding of the target kernel with dynamic feedback from the environment, highlighting a promising new dimension in performance tuning. In contrast, ML-based autotuners focus on statistical exploration, and require orders of magnitude more runs to reach peak performance. Additionally, our analysis shows that prompt engineering, particularly using Persona + Context Manager patterns, significantly impacts the effectiveness of Agentic AI. Our results indicate that while Agentic AI systems are not yet a complete replacement for ML-based autotuners, it can effectively complement traditional methods.

Rosas, Miguel Romero↗
DOE OSTI2024

Hyperparameter Studies for Vision Transformers Trained on High-Fidelity Simulations

This library is a collection of python modules that define, train, and analyze vision-transformer (ViT) machine learning models. The code implements, with mild modifications, ViT models that have been made publicly available through publication and GitHub code. The training data for these models is hydrodynamic simulation output in the form of numpy arrays. This library contains code to train these ViT models on the hydrodynamic simulation output with a variety of hyperparameters, and to compare the results of such models. Furthermore, the library contains definitions of simple convolutional neural network (CNN) machine learning architectures which can be trained on the same hydrodynamic simulation output. These are included as a reference point to compare the ViT models to. Additionally, the library includes trained ViT and CNN models and example input data for demonstration purposes. The code is based on the PyTorch python library.

Callis, Skylar↗
DOE OSTI2025

Moltensaltpropnet

MoltenSaltPropnet is a physics-informed machine learning framework that aims to predict the thermophysical properties of molten fluoride and chloride salt mixtures, which are crucial for the design and safety of Generation IV molten salt reactors. The code processes data from the Molten-Salt Thermal Properties Database (MSTDB-TP) and the Janz compendium, converting critically evaluated correlations into fast, differentiable surrogate models for density, viscosity, thermal conductivity, and heat capacity across 448 distinct salt systems. The implementation consists of several key components: 1. Data Curation: The code parses and cleans the raw data, normalizing elemental mole fractions and extracting relevant regression coefficients for various thermophysical properties. 2. Feature Engineering: It generates fixed-length numerical descriptors that encapsulate the composition and temperature, incorporating polynomial interaction terms and dimensionality-reduction techniques to optimize model performance. 3. Coefficient Learning: Four different machine learning architectures are employed: a deep residual network (ResNet), a Kolmogorov–Arnold network (KAN), a sparsity-inducing neural network (SNN), and classical regression models. Each model learns to predict coefficients that define the temperature-dependent correlations for the thermophysical properties. 4. Property Reconstruction: The predicted coefficients are used to compute temperature-dependent property values, ensuring positivity and monotonic trends through a composite loss function that enforces physical constraints. 5. User Interface: An open-source web application enables users to filter the database, train task-specific models, and visualize the results, allowing for rapid exploration of candidate salt mixtures. MoltenSaltPropnet bridges the gap between limited experimental data and high-fidelity reactor simulations, providing a powerful tool for researchers in the field of molten salt reactors and advanced nuclear energy systems.

Retamales, Mauricio Eduardo Tano [Idaho National L↗
DOE OSTI2026

Machine Protection Studies of Fast Instability-Driven Beam Losses in the EIC Electron Storage Ring

Fast transverse beam instabilities represent one of the most challenging protection scenarios for the Electron-Ion Collider (EIC) electron storage ring (ESR). Coherent betatron oscillations driven by collective effects can grow rapidly and lead to substantial beam losses within only a few tens of turns, posing a threat to collimators, superconducting (SC) magnets, cryogenic systems, and detector components. A dedicated simulation framework based on distributed transverse excitations was developed to evaluate instability-driven beam losses in the ESR. A conservative instability rise time on the order of 10 turns was used to define a bounding protection scenario. Simulations show that the original two-collimator configuration is insufficient to localize losses under all operating conditions, whereas an optimized four-collimator configuration reduces loss leakage into protected regions by more than two orders of magnitude. Nevertheless, the most severe instability scenarios produce catastrophic beam impacts, with nearly half of the stored beam being intercepted by the collimators within a single turn, exceeding the preliminary estimated survivability limits of the baseline collimator design. The results demonstrate that collimation alone is insufficient to guarantee safe ESR operation and must be complemented by a fast machine-protection system. Dedicated turn-by-turn beam-position monitors and fast beam-loss monitors provide sufficient advance warning to detect instability growth and initiate a beam abort before equipment-damaging loss levels are reached. These findings establish quantitative requirements for the ESR machine-protection architecture and support the implementation of a multilayer protection strategy for both accelerator and detector systems.

43 PARTICLE ACCELERATORS↗
NASA NTRS1975

A Structured Microprogram Set for the SUMC Computer to Emulate the IBM System/360, Model 50

Similarities between regular and structured microprogramming were examined. An explanation of machine branching architecture (particularly in the SUMC computer), required for ease of structured microprogram implementation is presented. Implementation of a structured microprogram set in the SUMC to emulate the IBM System/360 is described and a comparison is made between the structured set with a nonstructured set previously written for the SUMC.

Gimenez, Cesar R.↗
NASA NTRS1995

CaseMIDAS - A reactive planning architecture for the man-machine integration design and analysis system

MIDAS is a set of tools which allow a designer to specify the physical and functional characteristics of a complex system such as an aircraft cockpit, and analyze the system with regard to human performance. MIDAS allows for a number of static analyses such as military standard reach and fit analysis, display legibility analysis, and vision polars. It also supports dynamic simulation of mission segments with 3d visualization. MIDAS development has incorporated several models of human planning behavior. The CaseMIDAS effort has been to provide a simplified and unified approach to modeling task selection behavior. Except for highly practiced, routine procedures, a human operator exhibits a cognitive effort while determining what step to take next in the accomplishment of mission tasks. Current versions of MIDAS do not model this effort in a consistent and inclusive manner. CaseMIDAS also attempts to address this issue. The CaseMIDAS project has yielded an easy to use software module for case creation and execution which is integrated with existing MIDAS simulation components.

Pease, R. Adam↗