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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

DEPRECATED AI-Batt-OS (Autonomous Identification of Battery Life Models - Open Source) [SWR 21-17]

DEPRECATED. This repository was archived by the owner on Jun 30, 2026. It is now read-only. Open source implementation of some of the methods utilized by AI-Batt, a battery lifetime modeling and analysis toolkit provided by the National Laboratory of the Rockies (NLR). This software demonstrates the use of bi-level optimization and symbolic regression techniques to semi-autonomously identify algebraic models predicting the capacity fade of lithium-ion batteries during calendar aging. Modeling the degradation of batteries is a complex task, due to the difficulty in separating the time-dependent and time-independent factors impacting cell level degradation, across multiple data series with different numbers of measurements and/or data quality. Bi-level optimization enables model parameters to be optimized to either the entire data set or to individual data series, allowing statistical disambiguation of global behaviors (data series independent) and local behaviors (data series dependent). Symbolic regression is used to automatically search for optimal low-dimesional models predicting the variation of locally optimized parameters versus time-independent experimental variables from millions of possible models, resulting in a more accurate and repeatable model identification process than is possible by a manual search. The provided tools also implement cross-validation and bootstrap resampling schemes, empowering statistical model comparison/selection and quantification of model uncertainties. An example script replicates the results from the manuscript "Challenging Practices of Algebraic Battery Life Models through Statistical Validation and Model Identification via Machine-Learning", submitted to ECS. All code is written in MATLAB. Requires the Statistics and Machine Learning Toolbox. Contact Dr. Paul Gasper at Paul.Gasper@nlr.gov for any questions.

Gasper, Paul↗
DOE OSTI2023

Roadmap on artificial intelligence and big data techniques for superconductivity

This paper presents a roadmap to the application of AI techniques and big data (BD) for different modelling, design, monitoring, manufacturing and operation purposes of different superconducting applications. To help superconductivity researchers, engineers, and manufacturers understand the viability of using AI and BD techniques as future solutions for challenges in superconductivity, a series of short articles are presented to outline some of the potential applications and solutions. These potential futuristic routes and their materials/technologies are considered for a 10–20 yr time-frame.

machine learning, neural network↗
DOE OSTI2024

AGN-201 Digital Twin Concept of Operations

The AGN-201 is a nuclear reactor at Idaho State University (ISU) and is currently being used in the development of a digital twin (DT) with Idaho National Laboratory (INL). The goal is to create a DT (called the AGN-201 DT) which can monitor an operating nuclear reactor to determine when the reactor is being operated normally; normal operations are any operations that is declared by the ISU staff. To accomplish this, researchers at INL developed a DT ecosystem which can ingest data from the AGN-201 reactor. This data is fed into a series of machine learning (ML) and reactor physics models. The ML and reactor physics models assess the data and determine if the reactor is operating normally. Event(s) that are flagged as anomalies are investigated by the INL staff to determine if any undeclared experiments were conducted. The AGN-201 DT was verified in July/August 2023, when the ISU staff performed undeclared experiments and the INL staff were able to assess the anomalous events and determine what likely caused each event. This project was a steppingstone to promote the use of DTs for international safeguards and marks the first time a DT was able to monitor a nuclear reactor for this purpose. This document provides the concept of operations (CONOPS) for the AGN-201 digital twin (DT). The CONOPS describes how the AGN-201 and AGN-201 DT are expected to operate and details how each are established.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2025

GEPA: Reflective Prompt Evolution Can Outperform Reinforcement Learning

Large language models (LLMs) are increasingly adapted to downstream tasks via reinforcement learning (RL) methods like Group Relative Policy Optimization (GRPO), which often require thousands of rollouts to learn new tasks. We argue that the interpretable nature of language often provides a much richer learning medium for LLMs, compared to policy gradients derived from sparse, scalar rewards. To test this, we introduce GEPA (Genetic-Pareto), a prompt optimizer that thoroughly incorporates natural language reflection to learn high-level rules from trial and error. Given any AI system containing one or more LLM prompts, GEPA samples trajectories (e.g., reasoning, tool calls, and tool outputs) and reflects on them in natural language to diagnose problems, propose and test prompt updates, and combine complementary lessons from the Pareto frontier of its own attempts. As a result of GEPA's design, it can often turn even just a few rollouts into a large quality gain. Across six tasks, GEPA outperforms GRPO by 6% on average and by up to 20%, while using up to 35x fewer rollouts. GEPA also outperforms the leading prompt optimizer, MIPROv2, by over 10% (e.g., +12% accuracy on AIME-2025), and demonstrates promising results as an inference-time search strategy for code optimization. We release our code at https://github.com/gepa-ai/gepa.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Hybrid Recurrent Neural Network Modeling for Traffic Delay Prediction at Signalized Intersections Along an Urban Arterial

This paper studies the traffic delay prediction modeling for multiple signalized intersections along the Ala Moana Boulevard and Nimitz Highway in Hawaii. Several machine learning (ML) based approaches have been studied in the literature, and most of them focused on prediction accuracy rather than the end use of real-time control and implementation. These ML models tend to be very complex and non-linear in nature, making it challenging to achieve fast inferences and are computationally heavy for real-time signal control implementation. As such, in this paper, a simple yet accurate hybrid modeling method is proposed to predict traffic delay one-step ahead with the model made suitable for real-time implementation to control traffic flow. Since real-time road-side measurements are recorded in unstructured form, the paper also discusses other issues related to data extraction and the pre-processing process. Finally, a simple signal control loop is developed to demonstrate the proposed modeling approach, which has shown advantages in model accuracy and computation efficiency compared against several existing modeling methods.

42 ENGINEERING↗
DOE OSTI2023

Perspectives for self-driving labs in synthetic biology

Self-driving labs (SDLs) combine fully automated experiments and data collection with artificial intelligence (AI) and control algorithms that decide not only the set of parameters for the next experiment, but also potentially which scientific hypotheses to test. Taken to their ultimate expression, SDLs could usher a new paradigm of scientific research, where the world is probed, interpreted, and explained by machines for human benefit. Whereas there are functioning SDLs in the fields of chemistry and materials science, we contend that synthetic biology provides a unique opportunity since the genome provides a single, easily accessible, target for affecting the incredibly wide repertoire of biological cell behavior. Since they can provide large amounts of high-quality data, SDLs can be a platform for AI to develop approaches to systematically convert data into scientific knowledge systems. These knowledge systems can be used both to understand the biological world and to design bioengineered systems to fit a desired specification (inverse design). However, the level of investment required for the creation of biological SDLs is only warranted if directed towards solving difficult and enabling biological questions. Here, we discuss challenges and opportunities in creating SDLs for synthetic biology.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

An Efficient Storage-Driven Machine Learning Model for Performance in the Era of Multimodal Scientific Data

Scientific workflows are increasingly relying on machine learning (ML), simulation, and hybrid techniques to predict, understand, and optimize the behavior of complex experiments. High-performance computing has greatly improved researchers’ ability to acquire diverse data modalities in these workflows. Recent studies suggest that the performance of machine learning models can be improved by integrating data from various sources. Unfortunately, these workloads pose unprecedent pressure on the network storage to meet the demands associated with accessing these multimodal data. To mitigate the impact of intensive IO, we propose a solution that utilizes a multi-tier High-Performance Computing (HPC) distributed storage and data processing framework, placing computation where the data resides for better performance. By adopting this project, the scientific community will gain new opportunities to explore multimodal storage-driven possibilities, integrating multiple scientific data sources with advanced streaming frameworks. Additionally, our framework effectively utilizes computing resources and bridges the gaps identified by HPC experts. Our proposed approach tackles scalability and persistence challenges by leveraging native persistency, which has posed difficulties in traditional approaches. Furthermore, we seek to enhance fault-tolerance and load-balance of computations by leveraging real-time streaming in diverse scientific computing environments, thereby propelling advanced scientific computing research into the next generation.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Argonne Leadership Computing Facility: 2021 Operational Assessment Report

This Operational Assessment Report describes how the Argonne Leadership Computing Facility (ALCF) met or exceeded every one of its goals for calendar year (CY) 2021 as an advanced scientific computing center. In CY 2021, the ALCF operated its production resource, Theta, an Intel-based Cray XC40 system (11.7-petaflops) augmented with 24 NVIDIA DGX A100-based nodes (3.9-petaflops) that supports diverse workloads, integrating data analytics with artificial intelligence (AI) training and learning in a single platform. In 2021, we began deploying Polaris, our newest 40- petaflops system, and augmented this powerful testbed system with an additional 28 nodes to support the integration of real-time experiments and HPC resources. We also deployed our two largest storage systems yet, named Grand and Eagle, that will bring new services to our users and will power data-driven research for years to come. Last year, Theta delivered a total of 20.8 million node-hours to 16 Innovative and Novel Computational Impact on Theory and Experiment (INCITE) projects and 7.2 million node-hours to ASCR Leadership Computing Challenge (ALCC) projects (32 awarded during the 2020–2021 ALCC year and 17 awarded during the 2021–2022 ALCC year), as well as substantial support to Director’s Discretionary (DD) projects (5.5 million node-hours). As Table ES.1 shows, Theta performed exceptionally well in terms of overall availability (95.1 percent), scheduled availability (99.4 percent), and utilization (98.1 percent; Table 2.1). As of the submission date of this document, ALCF’s user community has published 249 papers in high-quality, peer-reviewed journals and technical proceedings. At the 2021 International Conference for High Performance Computing, Networking, Storage and Analysis (SC’21), Argonne researchers won two HPCwire Readers’ Choice Awards and were part of a Gordon Bell Prize finalist team recognized for developing an AI-enabled, multi-resolution simulation framework for studying complex biomolecular machines. Their framework was used to observe the SARS-CoV-2 replication-transcription machinery in action, by directly integrating experimental data. ALCF also provided a comprehensive program of high-performance computing (HPC) support services to help our community make productive use of the facility’s diverse and growing collection of resources. We are now entering the exascale era, with exascale machines being planned for national laboratories across the country, including Aurora at Argonne National Laboratory (Argonne) in 2023. ALCF researchers have been leading and guiding numerous strategic activities that will push the boundaries of what’s possible in computational science and engineering and allow us to deliver science on day one.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Leveraging AI and Spatial Data to Unlock Pipeline Integrity Insights: NETL’s Advanced Infrastructure Integrity Model (AIIM)

Maintaining the integrity of natural gas infrastructure plays a critical role in ensuring energy security. Robust, data-driven foundational AI models for pipeline integrity can help address risk management and mitigation issues. Trusted foundational models can help with industry adoption and accelerate innovation by enhancing integrity predictions, reduce costs, and informing infrastructure build-out. The AIIM dashboard was released in 2022 and utilizes multi-ML models for ensemble-type insights. It was expanded to include analytics on reported incidents. It was developed as an ESRI Dashboard to support data visualization & interrogation and contains pipeline data and model results.

Advanced Infrastructure Integrity Model (AIIM)↗
DOE OSTI2021

Search for R-parity-violating supersymmetry in a final state containing leptons and many jets with the ATLAS experiment using $\sqrt{s}=13\hbox{TeV}$ proton–proton collision data

A search for R-parity-violating supersymmetry in final states characterized by high jet multiplicity, at least one isolated light lepton and either zero or at least three b-tagged jets is presented. The search uses 139fb –1 of $\sqrt{s}=13\hbox{TeV}$ proton–proton collision data collected by the ATLAS experiment during Run 2 of the Large Hadron Collider. The results are interpreted in the context of R-parity-violating supersymmetry models that feature gluino production, top-squark production, or electroweakino production. The dominant sources of background are estimated using a data-driven model, based on observables at medium jet multiplicity, to predict the b-tagged jet multiplicity distribution at the higher jet multiplicities used in the search. Machine-learning techniques are used to reach sensitivity to electroweakino production, extending the data-driven background estimation to the shape of the machine-learning discriminant. No significant excess over the Standard Model expectation is observed and exclusion limits at the 95% confidence level are extracted, reaching as high as 2.4 TeV in gluino mass, 1.35 TeV in top-squark mass, and 320 (365) GeV in higgsino (wino) mass.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

In-pixel AI for lossy data compression at source for X-ray detectors

Integrating neural networks for data compression directly in the Read-Out Integrated Circuits (ROICs), i.e. the pixelated front-end, would result in a significant reduction in off-chip data transfer, overcoming the I/O bottleneck. Our ROIC test chip (AI-In-Pixel-65) is designed in a 65 nm Low Power CMOS process for the readout of pixelated X-ray detectors. Each pixel consists of an analog front-end for signal processing and a 10b analog-to-digital converter operating at 100KSPS. Here, we compare two non-reconfigurable techniques, Principal Component Analysis (PCA) and an AutoEncoder (AE) as lossy data compression engines implemented within the pixelated area. The PCA algorithm achieves 50$×$ compression, adds one clock cycle latency, and results in a 21% increase in the pixel area. The AE achieves 70$×$ compression, adds 30 clock cycle latency, and results in a similar area increase.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2026

Crowdsourcing the Frontier: Advancing Hybrid Physics‐ML Climate Simulation via a $\$$50,000 Kaggle Competition

Subgrid machine-learning (machine learning [ML]) parameterizations have the potential to introduce a new generation of climate models that incorporate the effects of higher-resolution physics without incurring the prohibitive computational cost associated with more explicit physics-based simulations. However, important issues, ranging from online instability to inconsistent online performance, have limited their operational use for long-term climate projections. To more rapidly drive progress in solving these issues, domain scientists and ML researchers opened up the offline aspect of this problem to the broader ML and data science community with the release of ClimSim, a NeurIPS Data sets and Benchmarks publication, and an associated Kaggle competition. This paper reports on the downstream results of the Kaggle competition by coupling emulators inspired by the winning teams' architectures to an interactive climate model (including full cloud microphysics, a regime historically prone to online instability) and systematically evaluating their online performance. Our results demonstrate that online stability in the low-resolution real-geography setting is reproducible across multiple diverse architectures, which we consider a key milestone. All tested architectures exhibit strikingly similar offline and online biases, though their responses to architecture-agnostic design choices (e.g., expanding the list of input variables) can differ significantly. Multiple Kaggle-inspired architectures achieve state-of-the-art results on certain metrics such as zonal mean bias patterns and global Root Mean Squared Error, indicating that crowdsourcing the essence of the offline problem is one path to improving online performance in hybrid physics-AI climate simulation.

Environmental sciences↗
DOE OSTI2024

Simultaneous Unbinned Differential Cross-Section Measurement of Twenty-Four Z+jets Kinematic Observables with the ATLAS Detector

Z boson events at the Large Hadron Collider can be selected with high purity and are sensitive to a diverse range of QCD phenomena. As a result, these events are often used to probe the nature of the strong force, improve Monte Carlo event generators, and search for deviations from standard model predictions. All previous measurements of Z boson production characterize the event properties using a small number of observables and present the results as differential cross sections in predetermined bins. In this analysis, a machine learning method called omnifold is used to produce a simultaneous measurement of twenty-four Z +jets observables using 139 fb -1 of proton-proton collisions at √s =13 TeV collected with the ATLAS detector. Unlike any previous fiducial differential cross-section measurement, this result is presented unbinned as a dataset of particle-level events, allowing for flexible reuse in a variety of contexts and for new observables to be constructed from the twenty-four measured observables.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Explainable AI classification for parton density theory

Quantitatively connecting properties of parton distribution functions (PDFs, or parton densities) to the theoretical assumptions made within the QCD analyses which produce them has been a longstanding problem in HEP phenomenology. To confront this challenge, we introduce an ML-based explainability framework, XAI4PDF, to classify PDFs by parton flavor or underlying theoretical model using ResNet-like neural networks (NNs). By leveraging the differentiable nature of ResNet models, this approach deploys guided backpropagation to dissect relevant features of fitted PDFs, identifying x-dependent signatures of PDFs important to the ML model classifications. By applying our framework, we are able to sort PDFs according to the analysis which produced them while constructing quantitative, human-readable maps locating the x regions most affected by the internal theory assumptions going into each analysis. This technique expands the toolkit available to PDF analysis and adjacent particle phenomenology while pointing to promising generalizations.

Artificial Intelligence↗
DOE OSTI2023

Assessing decadal variability of subseasonal forecasts of opportunity using explainable AI

Abstract Identifying predictable states of the climate system allows for enhanced prediction skill on the generally low-skill subseasonal timescale via forecasts with higher confidence and accuracy, known as forecasts of opportunity. This study takes a neural network approach to explore decadal variability of subseasonal predictability, particularly during forecasts of opportunity. Specifically, this work quantifies subseasonal prediction skill provided by the tropics within the Community Earth System Model Version 2 (CESM2) Large Ensemble and assesses how this skill evolves on decadal timescales. Utilizing the networks’ confidence and explainable artificial intelligence, physically meaningful sources of predictability associated with periods of enhanced skill are identified. Using these networks, we find that tropically-driven subseasonal predictability varies on decadal timescales during forecasts of opportunity. Further, we investigate the drivers of the low frequency modulation of the tropical-extratropical teleconnection and discuss the implications. Analysis is extended to ECMWF Reanalysis v5 data, revealing that the relationships learned within the CESM2-Large Ensemble holds in modern reanalysis data. These results indicate that the neural networks are capable of identifying predictable decadal states of the climate system within CESM2 that are useful for making confident, accurate subseasonal precipitation predictions in the real world.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Search for New Phenomena in Two-Body Invariant Mass Distributions Using Unsupervised Machine Learning for Anomaly Detection at s = 13 TeV with the ATLAS Detector

Searches for new resonances are performed using an unsupervised anomaly-detection technique. Events with at least one electron or muon are selected from 140 fb − 1 of p p collisions at s = 13 TeV recorded by ATLAS at the Large Hadron Collider. The approach involves training an autoencoder on data, and subsequently defining anomalous regions based on the reconstruction loss of the decoder. Studies focus on nine invariant mass spectra that contain pairs of objects consisting of one light jet or b jet and either one lepton ( e , μ ) , photon, or second light jet or b jet in the anomalous regions. No significant deviations from the background hypotheses are observed. Limits on contributions from generic Gaussian signals with various widths of the resonance mass are obtained for nine invariant masses in the anomalous regions. © 2024 CERN, for the ATLAS Collaboration 2024 CERN

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Stochastic machine learning via sigma profiles to build a digital chemical space

This work establishes a different paradigm on digital molecular spaces and their efficient navigation by exploiting sigma profiles. To do so, the remarkable capability of Gaussian processes (GPs), a type of stochastic machine learning model, to correlate and predict physicochemical properties from sigma profiles is demonstrated, outperforming state-of-the-art neural networks previously published. The amount of chemical information encoded in sigma profiles eases the learning burden of machine learning models, permitting the training of GPs on small datasets which, due to their negligible computational cost and ease of implementation, are ideal models to be combined with optimization tools such as gradient search or Bayesian optimization (BO). Gradient search is used to efficiently navigate the sigma profile digital space, quickly converging to local extrema of target physicochemical properties. While this requires the availability of pretrained GP models on existing datasets, such limitations are eliminated with the implementation of BO, which can find global extrema with a limited number of iterations. A remarkable example of this is that of BO toward boiling temperature optimization. Holding no knowledge of chemistry except for the sigma profile and boiling temperature of carbon monoxide (the worst possible initial guess), BO finds the global maximum of the available boiling temperature dataset (over 1,000 molecules encompassing more than 40 families of organic and inorganic compounds) in just 15 iterations (i.e., 15 property measurements), cementing sigma profiles as a powerful digital chemical space for molecular optimization and discovery, particularly when little to no experimental data is initially available.

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

New techniques for jet calibration with the ATLAS detector

A determination of the jet energy scale is presented using proton–proton collision data with a centre-of-mass energy of $\sqrt{s}$ = 13 TeV, corresponding to an integrated luminosity of 140 fb -1 collected using the ATLAS detector at the LHC. Jets are reconstructed using the ATLAS particle-flow method that combines charged-particle tracks and topo-clusters formed from energy deposits in the calorimeter cells. The anti-k t jet algorithm with radius parameter R = 0.4 is used to define the jet. Novel jet energy scale calibration strategies developed for the LHC Run 2 are reported that lay the foundation for the jet calibration in Run 3. Jets are calibrated with a series of simulation-based corrections, including state-of-the-art techniques in jet calibration such as machine learning methods and novel in situ calibrations to achieve better performance than the baseline calibration derived using up to 81 fb -1 of Run 2 data. The performance of these new techniques is then examined in the in situ measurements by exploiting the transverse momentum balance between a jet and a reference object. The b -quark jet energy scale using particle flow jets is measured for the first time with around 1% precision using $\gamma$+jet events.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗