Search NASA⌕ Search

SEARCH · Search NASA

Results for “computational intelligence”

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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Using Explainable Artificial Intelligence to Predict Perovskite Solar Cell Electrical Metastability from Operando Photoluminescence Images in Accelerated Stress Testing

Metal halide perovskite (MHP) solar cells exhibit a metastable response to bias governed by coupled ionic–electronic processes, complicating the conventional reciprocity relation between luminescence intensity and device open-circuit voltage (V oc ). This limits the use of luminescence as a diagnostic for device screening or accelerated stress testing, motivating new approaches that can interpret photoluminescence (PL) signals under nonequilibrium conditions. From the artificial intelligence perspective, we develop an explainable deep learning framework that integrates convolutional neural networks (CNN), long short-term memory (LSTM) layers, and an attention mechanism to learn spatiotemporal features from operando photoluminescence PL image sequences. The model achieves a mean absolute error of ±0.027 V in predicting open-circuit voltage transients and reduces extreme-tail errors by up to 78% compared to physics-based reciprocity calculations. Gradient-weighted Class Activation Mapping (Grad-CAM) provides interpretability by highlighting physically meaningful regions such as electrode edges and emergent defect features. From the engineering application perspective, this framework enables accurate, contactless prediction of device V oc and identification of degradation-relevant features during accelerated aging of perovskite solar cells. This approach demonstrates how explainable AI can enhance operando diagnostics and reliability analysis in photovoltaic devices under nonequilibrium conditions.

14 SOLAR ENERGY↗
DOE OSTI2024

2019 Budget Request for the DOE Computational Science Graduate Fellowship (CSGF) Grant

The Department of Energy Computational Science Graduate Fellowship (DOE CSGF) is necessary to meet the continual challenging national workforce needs that arise as computational science and engineering problems continue to grow in scope and complexity. Computational science and engineering (CSE) is a multidisciplinary approach that uses scientific computing to solve practical problems methods and to supply technical tools across the scientific discovery spectrum. In particular, the DOE CSGF emphasizes high-performance computing (HPC) that enables CSE that advances science and engineering in directions important to the DOE and the economy in general. Over the past half-century, HPC has been an essential tool for DOE’s success. During this period, important missions, such as nuclear stockpile stewardship, have turned to HPC as an essential technology. Entire science disciplines, such as biology and cosmology, have been transformed through the augmentation of scientific observation via HPC. At government laboratories and in industry, DOE CSGF alumni are helping push traditional HPC boundaries while contributing to discoveries in high-energy physics, renewable energy, fusion-reactor design, additive manufacturing, nanomaterials for next-generation batteries and transistors, and turbine and advanced nuclear reactor modeling. In addition, HPC is used to address national health needs that will eventually point to cures both by helping cancer researchers manage and analyze huge troves of data, by simulating biological mechanisms, and by accelerating drug development — including continuing to rise to the challenge of pandemic-related research. A 2023 report from the ASCAC Subcommittee on American Competitiveness and Innovation to the ASCR office, “Can the United States Maintain Its Leadership in High-Performance Computing?” says of the Program, “The CSGF program provides a barometer for disciplines that will be of interest to future DOE computing.” An explosion in scientific and technological data has driven the need for increasingly sophisticated HPC to transform those data into scientific understanding. With access to more and more data and the proliferation of HPC, Machine Learning and Artificial Intelligence are experiencing a renaissance, complementing the now well-established use of computational simulation. Indeed, in its September 2020 subcommittee report on “AI/ML, Data Intensive Science and High-Performance Computing”, the DOE Advanced Scientific Computing Advisory Committee (ASCAC) explicitly called for a fellowship program to train computational and data scientists to tackle exascale and data-intensive computing challenges. This collaboration of empirical and theory-based modeling will increasingly inform federal policymakers whose decisions affect American society and future generations, and it requires highly skilled and intellectually agile computational scientists who can support the fast-moving DOE National Laboratory research environment. In fact, the DOE CSGF program has explicitly and consistently addressed this need.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Uncertain quantum computing futures and potential energy and physical resource impacts at scale

Considerable attention has recently focused on the vast energy and water demands of supercomputing, namely large-scale data centers that underpin artificial intelligence (AI), one of the great disruptors of contemporary society. Looking ahead some years from now, quantum computing is poised to disrupt established computing paradigms once again. Scientists and engineers are now working intensely to bring this century-old dream of physicists to fruition. Yet, as quantum computers begin to be integrated with classical supercomputing architectures, the implications for energy and physical resource use also need to be understood, especially how they compare to today’s AI data centers. These impacts have not yet been quantified by the research community – a notable gap in the literature, even if commercial-scale deployment of Quantum-Accelerated Computing Infrastructure (QuACI) is not expected for a few more years. This study is the first to conduct such an assessment. Using publicly available information from academic sources and private industry, we characterize multiple configurations of superconducting qubit-based, fault-tolerant quantum computers (FTQC) that could plausibly be deployed at scale in the 2030s and into the 2040s. By parameterizing these FTQC systems at a process level, we conduct a prospective scenario analysis to quantify their energy and physical resource needs. While these estimates are uncertain, given the current state of quantum technologies and their unknown future trajectories, important insights can already be drawn. One key finding is that while the electricity needs for a fleet of FTQCs are within the bounds of previous modeling studies that have explored high electricity demand futures, the needs for certain physical resources, namely water and helium-3, could pose bottlenecks to QuACI scale-up.

Computing↗
DOE OSTI2024

Machine Learning-Enabled Image Classification for Automated Electron Microscopy

Abstract Traditionally, materials discovery has been driven more by evidence and intuition than by systematic design. However, the advent of “big data” and an exponential increase in computational power have reshaped the landscape. Today, we use simulations, artificial intelligence (AI), and machine learning (ML) to predict materials characteristics, which dramatically accelerates the discovery of novel materials. For instance, combinatorial megalibraries, where millions of distinct nanoparticles are created on a single chip, have spurred the need for automated characterization tools. This paper presents an ML model specifically developed to perform real-time binary classification of grayscale high-angle annular dark-field images of nanoparticles sourced from these megalibraries. Given the high costs associated with downstream processing errors, a primary requirement for our model was to minimize false positives while maintaining efficacy on unseen images. We elaborate on the computational challenges and our solutions, including managing memory constraints, optimizing training time, and utilizing Neural Architecture Search tools. The final model outperformed our expectations, achieving over 95% precision and a weighted F-score of more than 90% on our test data set. This paper discusses the development, challenges, and successful outcomes of this significant advancement in the application of AI and ML to materials discovery.

Materials Science↗
DOE OSTI2025

A deep learning and finite element approach for exploration of inverse structure–property designs of lightweight hybrid composites

Hybrid composites have important applications, such as high-performance and lightweight materials in aerospace and automotive industries. Hybrid composites utilize the synergy of diverse fillers to achieve desired material properties, but usually have more complicated microstructures. While topology optimization can optimize a particular property, designing hybrid composites for customized mechanical performances, e.g. full-range stress–strain curve, remains challenging. Here, a computational framework that integrated finite element analysis (FEA) and artificial intelligence (AI) methods of Conditional Generative Adversarial Networks (cGAN) deep learning and transfer learning was developed to establish inverse structure–property relationships and design tailor-made hybrid composites. Based on FEA-generated datasets of hybrid fiber-particle–matrix microstructures and their corresponding full-range stress–strain curves, a cGAN architecture was trained to generate tailored microstructures and establish structure–property relationships. Similarity in microstructural features and well-matched stress–strain curves based on the AI-generated composites were achieved. In conclusion, transfer learning was used to expand the pre-trained model for designing different materials systems.

Hybrid composites↗
DOE OSTI2024

JARVIS-Leaderboard: a large scale benchmark of materials design methods

Abstract Lack of rigorous reproducibility and validation are significant hurdles for scientific development across many fields. Materials science, in particular, encompasses a variety of experimental and theoretical approaches that require careful benchmarking. Leaderboard efforts have been developed previously to mitigate these issues. However, a comprehensive comparison and benchmarking on an integrated platform with multiple data modalities with perfect and defect materials data is still lacking. This work introduces JARVIS-Leaderboard, an open-source and community-driven platform that facilitates benchmarking and enhances reproducibility. The platform allows users to set up benchmarks with custom tasks and enables contributions in the form of dataset, code, and meta-data submissions. We cover the following materials design categories: Artificial Intelligence (AI), Electronic Structure (ES), Force-fields (FF), Quantum Computation (QC), and Experiments (EXP). For AI, we cover several types of input data, including atomic structures, atomistic images, spectra, and text. For ES, we consider multiple ES approaches, software packages, pseudopotentials, materials, and properties, comparing results to experiment. For FF, we compare multiple approaches for material property predictions. For QC, we benchmark Hamiltonian simulations using various quantum algorithms and circuits. Finally, for experiments, we use the inter-laboratory approach to establish benchmarks. There are 1281 contributions to 274 benchmarks using 152 methods with more than 8 million data points, and the leaderboard is continuously expanding. The JARVIS-Leaderboard is available at the website: https://pages.nist.gov/jarvis_leaderboard/

36 MATERIALS SCIENCE↗
DOE OSTI2024

Enabling dynamic 3D coherent diffraction imaging via adaptive latent space tuning of generative autoencoders

Abstract Coherent diffraction imaging (CDI) is an advanced non-destructive 3D X-ray imaging technique for measuring a sample’s electron density. The main challenge of CDI is loss of phase information in diffraction intensity measurements, resulting in lengthy iterative reconstruction processes that can return non-unique solutions, which pose challenges for experiments attempting to track dynamic sample evolution through multiple states. As the increased brightness of fourth-generation light sources enables faster sample measurements and drives operando experiments with Bragg CDI, there is a growing need for faster reconstruction techniques that can keep pace. We have developed an adaptive generative autoencoder approach for uniquely tracking a sample’s electron density as it dynamically evolves. Our approach adaptively tunes the low-dimensional latent embedding of a generative autoencoder, enabling a computationally efficient manner to account for time-varying shifting distributions in real-time. Analytic proof of convergence is provided as well as numerical demonstration of sample tracking with noisy measurements.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

From sequence to protein structure and conformational dynamics with artificial intelligence/machine learning

The 2024 Nobel Prize in Chemistry was awarded in part for de novo protein structure prediction using AlphaFold2, an artificial intelligence/machine learning (AI/ML) model trained on vast amounts of sequence and three-dimensional structure data. AlphaFold2 and related models, including RoseTTAFold and ESMFold, employ specialized neural network architectures driven by attention mechanisms to infer relationships between sequence and structure. At a fundamental level, these AI/ML models operate on the long-standing hypothesis that the structure of a protein is determined by its amino acid sequence. More recently, AlphaFold2 has been adapted for the prediction of multiple protein conformations by subsampling multiple sequence alignments. Herein, we provide an overview of the deterministic relationship between sequence and structure, which was hypothesized over half a century ago with profound implications for the biological sciences ever since. We postulate that protein conformational dynamics are also determined, at least in part, by amino acid sequence and that this relationship may be leveraged for construction of AI/ML models dedicated to predicting protein conformational ensembles. Accordingly, we describe a conceptual model architecture, which may be trained on sequence data in combination with conformationally sensitive structural information, coming primarily from nuclear magnetic resonance (NMR) spectroscopy. Notwithstanding certain limitations in this context, NMR offers abundant structural heterogeneity conducive to conformational ensemble prediction. As NMR and other data continue to accumulate, sequence-informed prediction of protein structural dynamics with AI/ML has the potential to emerge as a transformative capability across the biological sciences.

Artificial intelligence↗
DOE OSTI2024

Privacy-Preserving Artificial Intelligence on Edge Devices: A Homomorphic Encryption Approach

Recent advancements in privacy-preserving artificial intelligence (AI) have paved the way for enhanced privacy in computational processes. A standing challenge, however, is the robust privacy preservation in AI algorithms, especially when integrated into edge devices and Internet-of-Thing (IoT) infrastructures. Most prevailing solutions have adopted traditional encryption methods which, though secure, often introduce significant overhead and potential dips in accuracy. In this study, we put forth an innovative approach, utilizing the CKKS encryption scheme, aiming to harmoniously balance computational efficiency with stringent data privacy. By harnessing the capabilities of Full Homomorphic Encryption (FHE) under the CKKS scheme, we ensure the preservation of privacy, successfully curbing the inherent noise traditionally linked with accuracy reductions in similar encryption-oriented solutions. Through comprehensive experiments, our approach showcased its potential as a strong contender for privacy preservation, demonstrating commendable performance across all tests, affirming that FHE is indeed viable for devices with constrained computational power and energy resources.

Khan, Muhammad Jahanzeb↗
DOE OSTI2024

Universal Fourier Attack for Time Series

A wide variety of adversarial attacks have been proposed and explored using image and audio data. These attacks are notoriously easy to generate digitally when the attacker can directly manipulate the input to a model, but are much more difficult to implement in the real world. In this paper we present a universal, time invariant attack for general time series data such that the attack has a frequency spectrum primarily composed of the frequencies present in the original data. The universality of the attack makes it fast and easy to implement as no computation is required to add it to an input, while time invariance is useful for real world deployment. Additionally, the frequency constraint ensures the attack can withstand filtering defenses. We demonstrate the effectiveness of the attack on two different classification tasks through both digital and real world experiments, and show that the attack is robust against common transform-and-compare defense pipelines.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

BOSC 2025, the 26th Bioinformatics Open Source Conference

The 26th annual Bioinformatics Open Source Conference (BOSC 2025, open-bio.org/events/bosc-2025) brought its community-driven focus on open-source bioinformatics and open science to the 2025 conference on Intelligent Systems for Molecular Biology and the European Conference on Computational Biology (ISMB/ECCB 2025). Since its launch in 2000, BOSC has been the premier annual meeting covering open-source bioinformatics and open science. Framed by two keynote addresses and a thought-provoking panel discussion, the two-day conference included sessions dedicated to open data, analytic tools and pipelines, workflow platforms, knowledge representation, and the application of AI/ML. The first keynote talk was delivered by Christine Orengo: “Working together to develop, promote and protect our data resources: Lessons learnt developing CATH and TED.” A joint session with the Bio-Ontologies and Knowledge Representation (BOKR) track the second day of BOSC started with a keynote talk by Chris Mungall entitled “Open Knowledge Bases in the Age of Generative AI”. A closing panel on Data Sustainability, moderated by Mónica Muñoz Torres, featured panelists Scott Edmunds, Varsha Khodiyar, Tony Burdett, Nicky Mulder, and Chris Mungall. This year, the CollaborationFest collaborative work event that typically precedes or follows ISMB was incorporated as part of the main conference and organized by BOSC with help from the Function and 3D-SIG tracks.

bioinformatics↗
DOE OSTI2024

AI/ML Expo Boosting Job Performance with AI: Innovative Approaches and Success Stories

Our technology leverages artificial intelligence (AI) to enhance the user experience in High Performance Computing (HPC) environments. By analyzing user behavior and providing personalized recommendations, our AI system helps HPC users optimize their workflows and improve productivity. Additionally, we offer an advanced image similarity search feature, which utilizes AI algorithms to identify and retrieve visually similar images, saving users valuable time and effort in their research and analysis.

97 - MATHEMATICS AND COMPUTING↗
DOE OSTI2026

FAIR Data and Interpretable AI Framework for Architectured Metamaterials

Our interdisciplinary effort successfully generated FAIR (Findable, Accessible, Interoperable, and Reusable) benchmark datasets for mechanical metamaterials while introducing a novel Artificial Intelligence (AI) framework known as Learning Refined Compositional Rules (LRCR). This framework was specifically designed to bridge the gap across varying computational length scales and extract the underlying physical mechanisms that connect a material's structural geometry to its bulk acoustic properties. Historically, the discovery of such structured materials relied heavily on human intuition or opaque, black-box optimization algorithms that were difficult to generalize. By combining interpretable machine learning techniques with rigorous experimental validation, this project established clear, generalizable design guidelines for tuning wave dispersion and controlling vibrations. Ultimately, the public availability of these structured datasets and algorithms will significantly reduce computational costs and accelerate the design of advanced multi-functional acoustic devices, offering broad societal impacts across fields like aerospace engineering, telecommunications, and biomedical implant design.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Neutrons in Structural Biology: Challenges and Opportunities (Workshop Report)

Gaining a thorough understanding of biological systems requires building our knowledge about biological processes from the level of atoms and electrons, and up to whole organisms. Such comprehensive knowledge will allow for a predictive understanding of complex biological systems behavior. It will guide us in the design and development of novel therapeutics and vaccines to tackle existing health threats and to prepare for future pandemics, and it will provide information necessary to create new biomaterials and bio-inspired technologies through manipulation of biological macromolecules, their assemblies, single cells and even microorganisms. Reaching these goals will require a synergistic combination of multiple experimental techniques with molecular calculations and predictive simulations, and the design and development of new techniques and capabilities that bridge current knowledge and technology gaps. Neutron scattering provides unique information about the biomacromolecular structure and function and can play a major role in achieving these goals. A workshop was held to engage the scientific community in identifying pressing challenges in biochemistry, structural biology, enzymology and structure-guided drug design not solved with the current neutron scattering technologies or utilizing other structural biology techniques such as X-ray crystallography, NMR, and cryo-EM. The workshop brought together structural biology, biochemistry and computational experts, as well as early career researchers and students, creating a forum for discussing scientific advancement and collaboration. The workshop included a one-day satellite training workshop where graduate students and postdoctoral researchers were educated in the application of neutron crystallography and small-angle scattering in structural biology. Furthermore, the Instrument Scientific Advisory Board (ISAB) for the development of a macromolecular neutron diffractometer at ORNL’s Second Target Station was introduced at the workshop. The major outcome was that neutrons can provide atomic-level understanding of biomacromolecular structure, function and dynamics which is of paramount importance for addressing the identified challenges. Neutron crystallography, in particular, can resolve long-standing biochemical issues regarding enzyme function by delineating the underlying chemistry and can have a major impact on the design of small-molecule therapeutics, especially in combination with molecular computation (quantum chemistry and molecular dynamics simulations) and the emerging artificial intelligence (AI)-assisted drug design technologies. The unique properties of neutrons, including their high sensitivity to hydrogen and their non-destructive nature, make them ideal probes of biological matter. There is a palpable need in the scientific community to expand and enhance the impact of neutron sciences on biology. Neutron crystallography is the only structural biology method capable of determining positions of all hydrogen atoms in proteins, nucleic acids and their complexes at near-physiological temperatures and of unstable species at cryogenic temperatures. Moreover, neutron analysis is non-ionizing, non-destructive and does not perturb the structure or redox chemistry of active site metal centers and clusters in proteins, which can be invaluable for studying radiation-sensitive metalloprotein complexes. Further, neutron energies used in scattering applications are similar to atomic motions, permitting neutron spectroscopies to characterize the dynamics of biomacromolecules on the picosecond to microsecond timescales. The different sensitivities of neutrons to protium (H) and deuterium (D) isotopes of hydrogen allow enhanced visibility of specific parts of biological complexes through isotopic labeling. The impact of neutrons will be most powerful when neutron scattering is combined with complementary experimental techniques that use photons and electrons, and with high-performance computing. The interconnection and mutuality of the experimental and theoretical capabilities will drive discoveries in biological and health sciences to generate more complete picture of complex biological systems. The major limitation in the field of biological neutron crystallography has been signal-to-noise, demanding large samples that are difficult to produce for the majority of biomacromolecules and limiting the applicability of this technique in biological sciences. A neutron crystallography instrument at the Second Target Station will revolutionize biological science with neutrons by engaging a large scientific community of structural biologists, enabling successful neutron diffraction experiments from radically smaller biomacromolecular crystals, resolving unanswered biochemical questions, and meaningfully contributing to rational drug design. The meeting highlighted 10 grand challenges that will be addressed with this advanced capability over the next decade and beyond, and the recommendations required to help address them are given below.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

iDDS: intelligent distributed dispatch and scheduling for workflow orchestration

The intelligent distributed dispatch and scheduling (iDDS) service is a versatile workflow orchestration system designed for large-scale, distributed scientific computing. iDDS extends traditional workload and data management by integrating data-aware execution, conditional logic, and programmable workflows, enabling automation of complex and dynamic processing pipelines. Originally developed for the ATLAS experiment at the large hadron collider, iDDS has evolved into an experiment-agnostic platform that supports both template-driven workflows and a Function-as-a-Task model for Python-based orchestration. This paper presents the architecture and core components of iDDS, highlighting its scalability, modular message-driven design, and integration with systems such as PanDA and Rucio. We demonstrate its versatility through real-world use cases: fine-grained tape resource optimization for ATLAS, orchestration of large Directed Acyclic Graph (DAG) workflows for the Rubin Observatory, distributed hyperparameter optimization for machine learning applications, active learning for physics analyses, and AI-assisted detector design at the electron–ion collider. By unifying workload scheduling, data movement, and adaptive decision-making, iDDS reduces operational overhead and enables reproducible, high-throughput workflows across heterogeneous infrastructures. We conclude with current challenges and future directions, including interactive, cloud-native, and serverless workflow support.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Performance analysis and data reduction for exascale scientific workflows

Chimbuko is the first in situ, scalable, workflow-level performance analysis tool for trace-level analysis and visualization of application performance. This tool was developed by the Co-design Center for Online Data Analysis and Reduction and funded by the U.S. Department of Energy’s Exascale Computing Project. We provide a detailed description of Chimbuko’s architecture and illustrate our online and offline visualization with multiple use cases. We also present results for the deployment and scalability of the tool as applied to a high-energy physics workflow running at large scale on the Frontier supercomputer.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

The Sensor Dilemma in Intelligent Transportation Systems

Intelligent Transportation Systems (ITS) are at the forefront in advancing the way we interact and perceive with the transportation network. This revolution is fueled by the significant advancement in sensor perception technologies such as Radar, LiDAR and Video Imaging which are the most popular modalities for ITS. Real-time perception data from these sensors allows intelligent infrastructure side decision making to improve the energy, efficiency and safety at traffic intersections. As traffic departments across the United States are transitioning from traditional loop detectors / emulators and embracing newer technologies, they are often left with a dilemma in choosing a sensor technology for infrastructure-based perception which is reliable, inexpensive, easy to setup and has robust performance in varying weather conditions. However, choosing a sensor which checks all boxes is not straightforward as every sensor type has unique benefits and drawbacks. Radar is excellent at detecting long range vehicles and weather resistance but lacks high resolution. LiDAR is expensive and weather-sensitive, while cameras provide rich visual data at a low cost but are constrained by lighting and visibility. This study examines Radar, LiDAR and camera sensors capabilities to ascertain whether any of these qualifies as the "best" sensor for ITS perception. Through this evaluation, we hope to draw attention to the necessity of National Renewable Energy Laboratory's (NREL) Infrastructure Perception and Control (IPC) framework which presents a multi-sensor track data fusion engine to assimilate multiple data streams in order to provide robust and reliable perception. While no single sensor can meet all the demands of ITS, a hybrid approach combining multiple sensor modalities like Radar, LiDAR and cameras, offers the most robust solution for enhancing the safety and efficiency in intelligent transportation systems.

33 ADVANCED PROPULSION SYSTEMS↗