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At least 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Structural differences between human and mouse neurons and their implementation in generative AIs

Mouse and human brains have different functions that depend on their neuronal networks. We analyzed nanometer-scale three-dimensional structures of brain tissues of the mouse medial prefrontal cortex and compared them with structures of the human anterior cingulate cortex. The obtained results indicated that mouse neuronal somata are smaller and neurites are thinner than those of human neurons. We implemented these characteristics of mouse neurons in convolutional layers of a generative adversarial network (GAN) and a denoising diffusion implicit model (DDIM), which were then subjected to image generation tasks using photo datasets of cat faces, cheese, human faces, birds, and automobiles. The mouse-mimetic GAN outperformed a standard GAN in the image generation task using the cat faces and cheese photo datasets, but underperformed for human faces and birds. The mouse-mimetic DDIM gave similar results, suggesting that the nature of the datasets affected the results. Analyses of the five datasets indicated differences in their image entropy, which should influence the number of parameters required for image generation. The preferences of the mouse-mimetic AIs coincided with the impressions commonly associated with mice. The relationship between the neuronal network and brain function should be investigated by implementing other biological findings in artificial neural networks.

generative AI↗
DOE OSTI2026

Synthetic Atmospheric River Ensembles Generated by Deep-AR

This dataset contains 35,850 synthetic landfalling atmospheric river (AR) realizations generated by the Deep-AR two-stage deep-learning framework over the Northeast Pacific and U.S. West Coast. The archive contains 25 stochastic ensemble members for each of 1,434 held-out observed seed events. Each synthetic realization is initialized from conditions 48 hours before the corresponding observed AR landfall and is generated autoregressively at 6-hour intervals over a 144-hour period. Deep-AR combines a deterministic residual network (ResNet) that advances the large-scale atmospheric state with a Wasserstein generative adversarial network (WGAN) that produces stochastic, high-resolution fields. Each HDF5 file contains 0.25° gridded synthetic integrated vapor transport components (qu, qv), 10 m wind components (u10, v10), and 6-hour accumulated precipitation on a common 200 × 480 grid. The files also include coordinate and datetime arrays. This dataset supports AR hazard analysis, ensemble-based uncertainty characterization, precipitation-extremes research, and regional stress testing. Synthetic files follow the naming convention deepar.model.YYYYMMDD.HHMMSS.vNN.h5. YYYYMMDD.HHMMSS identifies the UTC initial-condition timestamp, which occurs 48 hours before the diagnosed observed landfall, and vNN identifies the zero-padded ensemble member, ranging from v01 through v25. Each synthetic file can be paired with its corresponding observed file by matching the initial-condition timestamp. The paired observed file follows the naming convention deepar.obs.YYYYMMDD.HHMMSS.h5 and is available in the separately registered oracle/deepar.obs dataset at https://wdh.energy.gov/ds/oracle/deepar.obs (DOI: https://doi.org/10.21947/3377671).

17 WIND ENERGY↗
DOE OSTI2025

Integrating particle flavor into deep learning models for hadronization

Hadronization models used in event generators are physics-inspired functions with many tunable parameters. Since we do not understand hadronization from first principles, there have been multiple proposals to improve the accuracy of hadronization models by utilizing more flexible parametrizations based on neural networks. These recent proposals have focused on the kinematic properties of hadrons, but a full model must also include particle flavor. In this paper, we show how to build a deep learning-based hadronization model that includes both kinematic (continuous) and flavor (discrete) degrees of freedom. Our approach is based on generative adversarial networks and we show the performance within the context of the cluster hadronization model within the erwig event generator.

Chan, Jay↗
DOE OSTI2022

Explainable machine learning of the underlying physics of high-energy particle collisions

We present an implementation of an explainable and physics-aware machine learning model capable of inferring the underlying physics of high-energy particle collisions using the information encoded in the energy-momentum four-vectors of the final state particles. We demonstrate the proof-of-concept of our White Box AI approach using a Generative Adversarial Network (GAN) which learns from a DGLAP-based parton shower Monte Carlo event generator. The constrained generator network architecture mimics the structure of a parton shower exhibiting similarities with Recurrent Neural Networks (RNNs). We show, for the first time, that our approach leads to a network that is able to learn not only the final distribution of particles, but also the underlying parton branching mechanism, i.e. the Altarelli-Parisi splitting function, the ordering variable of the shower, and the scaling behavior. While the current work is focused on perturbative physics of the parton shower, we foresee a broad range of applications of our framework to areas that are currently difficult to address from first principles in QCD. Examples include nonperturbative and collective effects, factorization breaking and the modification of the parton shower in heavy-ion, and electron-nucleus collisions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Induced Generative Adversarial Particle Transformers

In high energy physics (HEP), machine learning methods have emerged as an effective way to accurately simulate particle collisions at the Large Hadron Collider (LHC). The message-passing generative adversarial network (MPGAN) was the first model to simulate collisions as point, or ``particle'', clouds, with state-of-the-art results, but suffered from quadratic time complexity. Recently, generative adversarial particle transformers (GAPTs) were introduced to address this drawback; however, results did not surpass MPGAN. We introduce induced GAPT (iGAPT) which, by integrating ``induced particle-attention blocks'' and conditioning on global jet attributes, not only offers linear time complexity but is also able to capture intricate jet substructure, surpassing MPGAN in many metrics. Our experiments demonstrate the potential of iGAPT to simulate complex HEP data accurately and efficiently.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Stochastic representation and conditioning of process-based geological model by deep generative and recognition networks

Accurate and realistic geological modeling is the core of oil and gas development and production. In recent years, process-based methods are developed to produce highly realistic geological models by simulating the physical processes that reproduce the sedimentary events and develop the geometry. However, the complex dynamic processes are extremely expensive to simulate, making process-based models difficult to be conditioned to field data. In this work, we propose a comprehensive generative adversarial network framework as a machine-learning-assisted approach for mimicking the outputs of process-based geological models with fast generation. The main objective of our work is to obtain a continuous parametrization of the highly realistic process-based geological models which enables us to calibrate the models and condition the models to data. Numerical results are presented to illustrate the capability of our proposed methodology.

58 GEOSCIENCES↗
DOE OSTI2021

Fast and accurate learned multiresolution dynamical downscaling for precipitation

Abstract. This study develops a neural-network-based approach for emulating high-resolution modeled precipitation data with comparable statistical properties but at greatly reduced computational cost. The key idea is to use combination of low- and high-resolution simulations (that differ not only in spatial resolution but also in geospatial patterns) to train a neural network to map from the former to the latter. Specifically, we define two types of CNNs, one that stacks variables directly and one that encodes each variable before stacking, and we train each CNN type both with a conventional loss function, such as mean square error (MSE), and with a conditional generative adversarial network (CGAN), for a total of four CNN variants. We compare the four new CNN-derived high-resolution precipitation results with precipitation generated from original high-resolution simulations, a bilinear interpolater and the state-of-the-art CNN-based super-resolution (SR) technique. Results show that the SR technique produces results similar to those of the bilinear interpolator with smoother spatial and temporal distributions and smaller data variabilities and extremes than the original high-resolution simulations. While the new CNNs trained by MSE generate better results over some regions than the interpolator and SR technique do, their predictions are still biased from the original high-resolution simulations. The CNNs trained by CGAN generate more realistic and physically reasonable results, better capturing not only data variability in time and space but also extremes such as intense and long-lasting storms. The new proposed CNN-based downscaling approach can downscale precipitation from 50 to 12 km in 14 min for 30 years once the network is trained (training takes 4 h using 1 GPU), while the conventional dynamical downscaling would take 1 month using 600 CPU cores to generate simulations at the resolution of 12 km over the contiguous United States.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Uncertainties associated with GAN-generated datasets in high energy physics

Recently, Generative Adversarial Networks (GANs) trained on samples of traditionally simulated collider events have been proposed as a way of generating larger simulated datasets at a reduced computational cost. In this paper we point out that data generated by a GAN cannot statistically be better than the data it was trained on, and critically examine the applicability of GANs in various situations, including a) for replacing the entire Monte Carlo pipeline or parts of it, and b) to produce datasets for usage in highly sensitive analyses or sub-optimal ones. We present our arguments using information theoretic demonstrations, a toy example, as well as in the form of a formal statement, and identify some potential valid uses of GANs in collider simulations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Machine Learning-based Prediction of Departure from Nucleate Boiling Power for the PSBT Benchmark

Machine Learning (ML) has seen an exponential growth in its applications due to its advanced data driven prediction capabilities. The study presents a data-driven approach as a preliminary attempt to predict the power at which departure from nucleate boiling (DNB) occurs in pressurized water reactors (PWRs) by constructing an advanced ML algorithm that takes outlet pressure, inlet temperature and inlet mass flux as the input features. DNB is a critical heat flux (CHF) phenomenon seen in PWRs. The experimental data from the PWR subchannel and bundle tests (PSBT) benchmark is first used to train an artificial neural network (ANN) to predict the DNB power, which produces a root mean square error (RMSE) of 6.89 kW/m when tested on a blind subset of the PSBT data. Since the PSBT dataset is relatively small to train an accurate ANN, a data augmentation methodology based on generative adversarial networks (GANs) is used to expand the training dataset. By assuming that the real data follows a certain distribution, GANs try to learn that underlying distribution to generate similar synthetic data to augment the database and to improve the predictive capabilities of the ANN. The data generated from GANs are validated using 1-nearest neighbor and kernel maximum mean discrepancy. To further ensure data from GAN is similar to PSBT, the data is tested and filtered out using the sub-channel thermal-hydraulic code CTF. The results indicate that with the addition of 120 data points from GAN the RMSE reduces to 4.84 kW/m showing promising results for future developments.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Wind Resource Data for Southeast Asia Using a Hybrid Numerical Weather Prediction with Machine Learning Super Resolution Approach

In this work we develop and present a machine learning based downscaling approach using generative adversarial networks (GANs). GANs learn to distinguish the relationships between low-resolution and high-resolution simulations and generate accurate high-resolution output from low-resolution input (Stengel, Glaws, Hettinger, & King, 2020). Low-resolution numerical weather prediction (NWP) simulations at 9-km spatial and 60-minute temporal resolution were executed over Southeast Asia to provide input to the GANs model. GANs for wind, temperature, and pressure were trained on coarsened WIND Toolkit data with a diverse sampling of terrain and meteorological conditions. After training, the NWP simulations over Southeast Asia were enhanced by 3x along each horizontal spatial dimension and 4x along the temporal dimension. This novel downscaling approach generated 15-year high-resolution wind, temperature, and pressure data from January 2007 through December 2021 at multiple hub heights over Southeast Asia at 3-km spatial and 15-minute temporal resolution with a 16x reduction in compute time over standard dynamical downscaling.

17 WIND ENERGY↗
DOE OSTI2026

Generative AI in Supply Chain Management: Applications, Challenges, and Future Directions

Supply chain management (SCM) is undergoing rapid transformation due to increasing global complexity, demand volatility, and operational disruptions. Generative Artificial Intelligence (GenAI) has emerged as a powerful paradigm capable of synthesizing data, simulating operational scenarios, and enabling adaptive decision-making across supply chain networks. This paper presents a survey of GenAI’s role in SCM, focusing on its applications in predictive analytics, autonomous logistics, and fraud detection. Unlike traditional AI systems that rely primarily on predictive analytics, GenAI models, including large language models, generative adversarial networks, and diffusion-based architectures, enable the creation of synthetic supply chain scenarios and autonomous optimization strategies. This survey provides (1) a taxonomy of GenAI techniques for supply chain applications, (2) a comparative analysis of generative AI approaches with traditional machine learning, reinforcement learning, and blockchain-based methods, and (3) a discussion of key challenges such as data privacy, interpretability, and integration with legacy enterprise systems. Furthermore, we outline open research problems and propose directions for future research toward autonomous, resilient, and sustainable AI-driven supply chains.

15 - GEOTHERMAL ENERGY↗
DOE OSTI2026

Flow matching meets biology and life science: a survey

Over the past decade, advances in generative modeling, such as generative adversarial networks, masked autoencoders, and diffusion models, have significantly transformed biological research and discovery, enabling breakthroughs in molecule design, protein generation, catalysis discovery, drug discovery, and beyond. At the same time, biological applications have served as valuable testbeds for evaluating the capabilities of generative models. Recently, flow matching has emerged as a powerful and efficient alternative to diffusion-based generative modeling, with growing interest in its application to problems in biology and life sciences. This paper presents the first comprehensive survey of recent developments in flow matching and its applications in biological domains. We begin by systematically reviewing the foundations and variants of flow matching, and then categorize its applications into three major areas: biological sequence modeling, molecule generation and design, and peptide and protein generation. For each, we provide an in-depth review of recent progress. We also summarize commonly used datasets and software tools, and conclude with a discussion of potential future directions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Generative AI for design of nanoporous materials: review and future prospects

Generative artificial intelligence (AI) is emerging as a powerful tool for advancing the design of nanoporous materials such as metal–organic frameworks, covalent–organic frameworks, and zeolites. These materials have potential application in important areas such as carbon capture, catalysis, gas storage, chemical separation, and drug delivery due to their modular, tunable structures, and their performance in these areas depends on precise control over their structure, chemical functionalities, and properties. Herein, we provide a review of generative AI algorithms that are emerging as powerful tools for the design of nanoporous materials, namely generative adversarial networks, variational autoencoders, diffusion models, genetic algorithms, reinforcement learning, and large language models. Some models are particularly good at generating diverse and high-quality designs, while others excel at exploring large design spaces or optimizing materials with desired properties. Certain algorithms also allow for efficient transitions between different designs, and some offer versatility in generating materials based on textual input. We discuss the advantages, limitations, and applications of these algorithms in porous material design and emphasize the future potential of integrating AI with experimental workflows to accelerate the development and validation of AI-generated materials.

36 MATERIALS SCIENCE↗
DOE OSTI2025

CaloChallenge 2022: a community challenge for fast calorimeter simulation

Here, we present the results of the ‘Fast Calorimeter Simulation Challenge 2022’—the CaloChallenge. We study state-of-the-art generative models on four calorimeter shower datasets of increasing dimensionality, ranging from a few hundred voxels to a few tens of thousand voxels. The 31 individual submissions span a wide range of current popular generative architectures, including variational autoencoders (VAEs), generative adversarial networks (GANs), normalizing flows, diffusion models, and models based on conditional flow matching. We compare all submissions in terms of quality of generated calorimeter showers, as well as shower generation time and model size. To assess the quality we use a broad range of different metrics including differences in one-dimensional histograms of observables, KPD/FPD scores, AUCs of binary classifiers, and the log-posterior of a multiclass classifier. The results of the CaloChallenge provide the most complete and comprehensive survey of cutting-edge approaches to calorimeter fast simulation to date. In addition, our work provides a uniquely detailed perspective on the important problem of how to evaluate generative models. As such, the results presented here should be applicable for other domains that use generative AI and require fast and faithful generation of samples in a large phase space.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
NASA NTRS2019

Developing a Machine-Learning-Based Processing Framework for Twitter and Other Crowdsourced Data

Crowdsourced data streams such as Twitter and other social media are important sources of real-time and historical global information for Earth science applications. At the NASA Goddard Earth Sciences Data and Information Services Center (GES DISC), we have been exploring the Twitter data stream for its potential in augmenting the validation program of NASA's Global Precipitation Measurement (GPM) mission. To realize this potential, we need to increase the information density and enhance the quality of filtered precipitation tweets. We have implemented various components of a machine learning (ML)-based processing infrastructure for crowdsourced data that outputs, in this instance, useful and usable information derived from precipitation tweets. We have test enriched the Twitter stream with higher quality active tweets from those knowingly contributing to our effort and from existing crowdsourced programs (e.g., mPING, CoCoRaHS). We have experimented with various algorithms for processing tweets, including Naà ve Bayes, Convolutional Neural Network (CNN), Hierarchical Attention Network (HAN), and semi-supervised learning (with tri-training). Our current work focuses on (1) automated review of Earth science-related publications to determine relationships between discipline research needs and ML algorithms; (2) investigating Sequential Generative Adversarial Network (SeqGAN) for processing precipitation tweets for anomaly detection; and (3) managing crowdsourced data in a way that is compatible with existing NASA satellite data archives and using the data for ML applications. Key results include (1) network visualization of NLP-processed publications in various Earth science disciplines; (2) difference between GPM-linked, generated tweets and collected actual tweets that is small for GPM-determined light to moderate rain cases and high for GPM-determined heavy rain cases; and (3) identification of MongoDB for storing raw tweets and Zarr format for gridded tweets (compatible with GPM data). Our results have taken us a step closer to an operational ML-based tweet processing infrastructure and have already demonstrated that tweet-derived precipitation information is potentially useful for validation of Earth science satellite data.

Teng, William↗
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 OSTI2023

EPiC-GAN: Equivariant point cloud generation for particle jets

With the vast data-collecting capabilities of current and future high-energy collider experiments, there is an increasing demand for computationally efficient simulations. Generative machine learning models enable fast event generation, yet so far these approaches are largely constrained to fixed data structures and rigid detector geometries. In this paper, we introduce EPiC-GAN - equivariant point cloud generative adversarial network - which can produce point clouds of variable multiplicity. This flexible framework is based on deep sets and is well suited for simulating sprays of particles called jets. The generator and discriminator utilize multiple EPiC layers with an interpretable global latent vector. Crucially, the EPiC layers do not rely on pairwise information sharing between particles, which leads to a significant speed-up over graph- and transformer-based approaches with more complex relation diagrams. We demonstrate that EPiC-GAN scales well to large particle multiplicities and achieves high generation fidelity on benchmark jet generation tasks.

Buhmann, Erik↗
DOE OSTI2023

Fast and accurate simulations of calorimeter showers with normalizing flows

In this study, we introduce caloflow, a fast detector simulation framework based on normalizing flows. For the first time, we demonstrate that normalizing flows can reproduce many-channel calorimeter showers with extremely high fidelity, providing a fresh alternative to computationally expensive geant4 simulations, as well as other state-of-the-art fast simulation frameworks based on generative adversarial networks (GANs) or variational autoencoders (VAEs). In addition to the usual histograms of physical features and images of calorimeter showers, we introduce a new metric for judging the quality of generative modeling: the performance of a classifier trained to differentiate real from generated images. We show that GAN-generated images can be identified by the classifier with nearly 100% accuracy, while images generated from caloflow are better able to fool the classifier. More broadly, normalizing flows offer several advantages compared to other state-of-the-art approaches (GANs and VAEs), including tractable likelihoods, stable and convergent training, and principled model selection. Normalizing flows also provide a bijective mapping between data and the latent space, which could have other applications beyond simulation, for example, to detector unfolding.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗