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At least 523 records · Page 29
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Overcoming small minirhizotron datasets using transfer learning

Minirhizotron technology is widely used to study root growth and development. Yet, standard approaches for tracing roots in minirhiztron imagery is extremely tedious and time consuming. Machine learning approaches can help to automate this task. However, lack of enough annotated training data is a major limitation for the application of machine learning methods. Transfer learning is a useful technique to help with training when available datasets are limited. In this paper, we investigated the effect of pre-trained features from the massives-cale, irrelevant ImageNet dataset and a relatively moderate-scale, but relevant peanut root dataset on switchgrass root imagery segmentation applications. We compiled two minirhizotron image datasets to accomplish this study: one with 17,550 peanut root images and another with 28 switchgrass root images. Both datasets were paired with manually labeled ground truth masks. Deep neural networks based on the U-net architecture were used with different pre-trained features as initialization for automated, precise pixel-wise root segmentation in minirhizotron imagery. We observed that features pre-trained on a closely related but relatively moderate size dataset like our peanut dataset were more effective than features pre-trained on the large but unrelated ImageNet dataset. Here, we achieved high quality segmentation on peanut root dataset with 99.04% accuracy at the pixel-level and overcame errors in human-labeled ground truth masks. By applying transfer learning technique on limited switchgrass dataset with features pre-trained on peanut dataset, we obtained 99% segmentation accuracy in switchgrass imagery using only 21 images for training (fine tuning). Furthermore, the peanut pre-trained features can help the model converge faster and have much more stable performance.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Liquid–Vapor Phase Equilibrium in Molten Aluminum Chloride (AlCl 3 ) Enabled by Machine Learning Interatomic Potentials

Molten salts are promising candidates in numerous clean energy applications, where knowledge of thermophysical properties and vapor pressure across their operating temperature ranges is critical for safe operations. Due to challenges in evaluating these properties using experimental methods, fast and scalable molecular simulations are essential to complement the experimental data. In this study, we developed machine learning interatomic potentials (MLIP) to study the AlCl 3 molten salt across varied thermodynamic conditions (T = 473–613 K and P = 2.7–23.4 bar), which allowed us to predict temperature-surface tension correlations and liquid–vapor phase diagram from direct simulations of two-phase coexistence in this molten salt. Two MLIP architectures, a Kernel-based potential and neural network interatomic potential (NNIP), were considered to benchmark their performance for AlCl 3 molten salt using experimental structure and density values. The NNIP potential employed in two-phase equilibrium simulations yields the critical temperature and critical density of AlCl 3 that are within 10 K (∼3%) and 0.03 g/cm 3 (∼7%) of the reported experimental values. An accurate correlation between temperature and viscosities is obtained as well. In doing so, we report that the inclusion of low-density configurations in their training is critical to more accurately represent the AlCl 3 system across a wide phase-space. The MLIP trained using PBE-D3 functional in the ab initio molecular dynamics (AIMD) simulations (120 atoms) also showed close agreement with experimentally determined molten salt structure comprising Al 2 Cl 6 dimers, as validated using Raman spectra and neutron structure factor. Furthermore, the PBE-D3 as well as its trained MLIP showed better liquid density and temperature correlation for AlCl 3 system when compared to several other density functionals explored in this work. Overall, the demonstrated approach to predict temperature correlations for liquid and vapor densities in this study can be employed to screen nuclear reactors-relevant compositions, helping to mitigate safety concerns.

Ab initio molecular dynamics↗
DOE OSTI2020

A Moist Physics Parameterization Based on Deep Learning

Abstract Current moist physics parameterization schemes in general circulation models (GCMs) are the main source of biases in simulated precipitation and atmospheric circulation. Recent advances in machine learning make it possible to explore data‐driven approaches to developing parameterization for moist physics processes such as convection and clouds. This study aims to develop a new moist physics parameterization scheme based on deep learning. We use a residual convolutional neural network (ResNet) for this purpose. It is trained with 1‐year simulation from a superparameterized GCM, SPCAM. An independent year of SPCAM simulation is used for evaluation. In the design of the neural network, referred to as ResCu, the moist static energy conservation during moist processes is considered. In addition, the past history of the atmospheric states, convection, and clouds is also considered. The predicted variables from the neural network are GCM grid‐scale heating and drying rates by convection and clouds, and cloud liquid and ice water contents. Precipitation is derived from predicted moisture tendency. In the independent data test, ResCu can accurately reproduce the SPCAM simulation in both time mean and temporal variance. Comparison with other neural networks demonstrates the superior performance of ResNet architecture. ResCu is further tested in a single‐column model for both continental midlatitude warm season convection and tropical monsoonal convection. In both cases, it simulates the timing and intensity of convective events well. In the prognostic test of tropical convection case, the simulated temperature and moisture biases with ResCu are smaller than those using conventional convection and cloud parameterizations.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Recurrent convolutional neural networks for modeling nonadiabatic dynamics of quantum-classical systems

Recurrent neural networks (RNNs) have recently been extensively applied to model the time evolution in fluid dynamics, weather predictions, and even chaotic systems due to their ability to capture temporal dependencies and sequential patterns in data. Here we present an RNN model based on convolutional neural networks for modeling the nonlinear nonadiabatic dynamics of hybrid quantum-classical systems. The dynamical evolution of the hybrid systems is governed by equations of motion for classical degrees of freedom and von Neumann equation for electrons. The Physics-Aware Recurrent Convolution (PARC) neural network structure incorporates a differentiator-integrator architecture that inductively models the spatiotemporal dynamics of generic physical systems. Here, we apply our RNN approach to learn the space-time evolution of a one-dimensional semiclassical Holstein model after an interaction quench. For shallow quenches (small changes in electron-lattice coupling), the deterministic dynamics can be accurately captured using a single-CNN-based recurrent network. In contrast, deep quenches induce chaotic evolution, making long-term trajectory prediction significantly more challenging. Nonetheless, we demonstrate that the PARC-CNN architecture can effectively learn the statistical climate of the Holstein model under deep-quench conditions.

Holstein model↗
DOE OSTI2025

Classifying thermodynamic cloud phase using machine learning models

Vertically resolved thermodynamic cloud-phase classifications are essential for studies of atmospheric cloud and precipitation processes. The Department of Energy (DOE) Atmospheric Radiation Measurement (ARM) Thermodynamic Cloud Phase (THERMOCLDPHASE) value-added product (VAP) uses a multi-sensor approach to classify the thermodynamic cloud phase by combining lidar backscatter and depolarization, radar reflectivity, Doppler velocity, spectral width, microwave-radiometer-derived liquid water path, and radiosonde temperature measurements. The measured pixels are classified as ice, snow, mixed phase, liquid (cloud water), drizzle, rain, and liq_driz (liquid+drizzle). We use this product as the ground truth to train three machine learning (ML) models to predict the thermodynamic cloud phase from multi-sensor remote sensing measurements taken at the ARM North Slope of Alaska (NSA) observatory: a random forest (RF), a multi-layer perceptron (MLP), and a convolutional neural network (CNN) with a U-Net architecture. Evaluations against the outputs of the THERMOCLDPHASE VAP with 1 year of data show that the CNN outperforms the other two models, achieving the highest test accuracy, F1 score, and mean intersection over union (IOU). Analysis of ML confidence scores shows that ice, rain, and snow have higher confidence scores, followed by liquid, while mixed, drizzle, and liq_driz have lower scores. Feature importance analysis reveals that the mean Doppler velocity and vertically resolved temperature are the most influential data streams for ML thermodynamic cloud-phase predictions. Lidar measurements exhibit lower feature importance due to rapid signal attenuation caused by the frequent presence of persistent low-level clouds at the NSA site. The ML models' generalization capacity is further evaluated by applying them at another Arctic ARM site in Norway using data taken during the ARM Cold-Air Outbreaks in the Marine Boundary Layer Experiment (COMBLE) field campaign. The models demonstrated similar performance to that observed at the NSA site. Finally, we evaluate the ML models' response to simulated instrument outages and signal degradation and show that a CNN U-Net model trained with input channel dropouts performs better when input fields are missing.

ARM Aerial Facility↗
DOE OSTI2025

Thermodynamic Cloud Phase Classifications Using Machine Learning at NSA and ANX

Vertically resolved thermodynamic cloud phase classifications are essential for studies of atmospheric cloud and precipitation processes. The Department of Energy (DOE) Atmospheric Radiation Measurement (ARM) THERMOCLDPHASE Value-Added Product (VAP) uses a multi-sensor approach to classify thermodynamic cloud phase by combining lidar backscatter and depolarization, radar reflectivity, Doppler velocity, spectral width, microwave radiometer-derived liquid water path, and radiosonde temperature measurements. The measured voxels are classified as ice, snow, mixed-phase, liquid (cloud water), drizzle, rain, and liq_driz (liquid+drizzle). We use this product as the ground truth to train three machine learning (ML) models to predict the thermodynamic cloud phase from multi-sensor remote sensing measurements taken at the ARM North Slope of Alaska (NSA) observatory: a random forest (RF), a multilayer perceptron (MLP), and a convolutional neural network (CNN) with a U-Net architecture. Evaluations against the outputs of the THERMOCLDPHASE VAP with one year of data show that the CNN outperforms the other two models, achieving the highest test accuracy, F1-score, and mean Intersection over Union (IOU). Analysis of ML confidence scores shows ice, rain, and snow have higher confidence scores, followed by liquid, while mixed, drizzle, and liq_driz have lower scores. Feature importance analysis reveals that the mean Doppler velocity and vertically resolved temperature are the most influential datastreams for ML thermodynamic cloud phase predictions. The ML models’ generalization capacity is further evaluated by applying them at another Arctic ARM site in Norway using data taken during the ARM Cold-Air Outbreaks in the Marine Boundary Layer Experiment (COMBLE) field campaign. Finally, we evaluate the ML models’ response to simulated instrument outages and signal degradation.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1989

Cloud field classification based on textural features

An essential component in global climate research is accurate cloud cover and type determination. Of the two approaches to texture-based classification (statistical and textural), only the former is effective in the classification of natural scenes such as land, ocean, and atmosphere. In the statistical approach that was adopted, parameters characterizing the stochastic properties of the spatial distribution of grey levels in an image are estimated and then used as features for cloud classification. Two types of textural measures were used. One is based on the distribution of the grey level difference vector (GLDV), and the other on a set of textural features derived from the MaxMin cooccurrence matrix (MMCM). The GLDV method looks at the difference D of grey levels at pixels separated by a horizontal distance d and computes several statistics based on this distribution. These are then used as features in subsequent classification. The MaxMin tectural features on the other hand are based on the MMCM, a matrix whose (I,J)th entry give the relative frequency of occurrences of the grey level pair (I,J) that are consecutive and thresholded local extremes separated by a given pixel distance d. Textural measures are then computed based on this matrix in much the same manner as is done in texture computation using the grey level cooccurrence matrix. The database consists of 37 cloud field scenes from LANDSAT imagery using a near IR visible channel. The classification algorithm used is the well known Stepwise Discriminant Analysis. The overall accuracy was estimated by the percentage or correct classifications in each case. It turns out that both types of classifiers, at their best combination of features, and at any given spatial resolution give approximately the same classification accuracy. A neural network based classifier with a feed forward architecture and a back propagation training algorithm is used to increase the classification accuracy, using these two classes of features. Preliminary results based on the GLDV textural features alone look promising.

Sengupta, Sailes Kumar↗
NASA NTRS1996

Adaptive Fuzzy Systems in Computational Intelligence

In recent years, the interest in computational intelligence techniques, which currently includes neural networks, fuzzy systems, and evolutionary programming, has grown significantly and a number of their applications have been developed in the government and industry. In future, an essential element in these systems will be fuzzy systems that can learn from experience by using neural network in refining their performances. The GARIC architecture, introduced earlier, is an example of a fuzzy reinforcement learning system which has been applied in several control domains such as cart-pole balancing, simulation of to Space Shuttle orbital operations, and tether control. A number of examples from GARIC's applications in these domains will be demonstrated.

Berenji, Hamid R.↗
NASA NTRS2003

Training Data Requirement for a Neural Network to Predict Aerodynamic Coefficients

Basic aerodynamic coefficients are modeled as functions of angle of attack, speed brake deflection angle, Mach number, and side slip angle. Most of the aerodynamic parameters can be well-fitted using polynomial functions. We previously demonstrated that a neural network is a fast, reliable way of predicting aerodynamic coefficients. We encountered few under fitted and/or over fitted results during prediction. The training data for the neural network are derived from wind tunnel test measurements and numerical simulations. The basic questions that arise are: how many training data points are required to produce an efficient neural network prediction, and which type of transfer functions should be used between the input-hidden layer and hidden-output layer. In this paper, a comparative study of the efficiency of neural network prediction based on different transfer functions and training dataset sizes is presented. The results of the neural network prediction reflect the sensitivity of the architecture, transfer functions, and training dataset size.

Korsmeyer, David↗
DOE OSTI2021

hippynn Python Package

hippynn is a python package for defining, training, and applying neural networks to atomistic systems. In particular, it focuses on Hierarchical Interacting Particle Neural Networks (HIP-NNs), a deep learning architecture for atomistic systems. HIP-NNs take input data describing the properties of atomistic systems (often generated using ab-initio quantum mechanics) to learn fast and accurate models. A trained HIP-NN can predict potential energy surfaces, atomic charges, and more. hippynn uses PyTorch for portable high-performance code, including both CPU and GPU support. hippynn allows for extensive customization, including user-defined models and loss functions, to facilitate future research into extensions of HIP-NN as well as other atomistic deep learning models.

Lubbers, Nicolas↗
DOE OSTI2023

Investigating permafrost carbon dynamics in Alaska with artificial intelligence

Abstract Positive feedbacks between permafrost degradation and the release of soil carbon into the atmosphere impact land–atmosphere interactions, disrupt the global carbon cycle, and accelerate climate change. The widespread distribution of thawing permafrost is causing a cascade of geophysical and biochemical disturbances with global impacts. Currently, few earth system models account for permafrost carbon feedback (PCF) mechanisms. This research study integrates artificial intelligence (AI) tools and information derived from field-scale surveys across the tundra and boreal landscapes in Alaska. We identify and interpret the permafrost carbon cycling links and feedback sensitivities with GeoCryoAI, a hybridized multimodal deep learning (DL) architecture of stacked convolutionally layered, memory-encoded recurrent neural networks (NN). This framework integratesin-situmeasurements and flux tower observations for teacher forcing and model training. Preliminary experiments to quantify, validate, and forecast permafrost degradation and carbon efflux across Alaska demonstrate the fidelity of this data-driven architecture. More specifically, GeoCryoAI logs the ecological memory and effectively learns covariate dynamics while demonstrating an aptitude to simulate and forecast PCF dynamics—active layer thickness (ALT), carbon dioxide flux (CO 2 ), and methane flux (CH 4 )—with high precision and minimal loss (i.e. ALT RMSE : 1.327 cm [1969–2022]; CO 2 RMSE : 0.697µmolCO 2 m −2 s −1 [2003–2021]; CH 4 RMSE : 0.715 nmolCH 4 m −2 s −1 [2011–2022]). ALT variability is a sensitive harbinger of change, a unique signal characterizing the PCF, and our model is the first characterization of these dynamics across space and time.

Environmental Sciences & Ecology↗
DOE OSTI2024

Invariant Features for Accurate Predictions of Quantum Chemical UV-vis Spectra of Organic Molecules

Including invariance of global properties of a phys-ical system as an intrinsic feature in graph neural networks (GNNs) enhances the model's robustness and generalizability and reduces the amount of training data required to obtain a desired accuracy for predictions of these properties. Existing open source GNN libraries construct invariant features only for specific GNN architectures. This precludes the generalization of invariant features to arbitrary message passing neural network (MPNN) layers which, in turn, precludes the use of these libraries for new, user-specified predictive tasks. To address this limitation, we implement invariant MPNNs into the flexible and scalable HydraGNN architecture. HydraGNN enables a seamless switch between various MPNNs in a unified layer sequence and allows for a fair comparison between the predictive performance of different MPNNs. We trained this enhanced HydraGNN archi-tecture on the ultraviolet-visible (UV-vis) spectrum of GDB-9 molecules, a feature that describes the molecule's electronic exci-tation modes, computed with time-dependent density functional tight binding (TD-DFTB) and available open source through the GDB-9-Ex dataset. We assess the robustness (i.e., accuracy and generalizability) of the predictions obtained using different invariant MPNNs with respect to different values of the full width at half maximum (FWHM) for the Gaussian smearing of the theoretical peaks. Our numerical results show that incorporating invariance in the HydraGNN architecture significantly enhances both accuracy and generalizability in predicting UV-vis spectra of organic molecules.

Baker, Justin↗
DOE OSTI2022

Segmentation of tomography datasets using 3D convolutional neural networks

Dendritic microstructures are ubiquitous in nature and are the primary solidification morphologies in metallic materials. Techniques such as X-ray computed tomography (XCT) have provided new insights into dendritic phase transformation phenomena. However, manual identification of dendritic morphologies in microscopy data can be both labor intensive and potentially ambiguous. The analysis of 3D datasets is particularly challenging due to their large sizes (terabytes) and the presence of artifacts scattered within the imaged volumes. Here, in this study, we trained 3D convolutional neural networks (CNNs) to segment 3D datasets. Three CNN architectures were investigated, including a new version of FCDenseNet which we extended to 3D. We show that using hyperparameter optimization (HPO) and fine-tuning techniques, both 2D and 3D CNN architectures outperform the previous state of the art. The 3D U-Net architecture trained in this study produced the best segmentations according to quantitative metrics (intersection-over-union of 95.56% and a boundary displacement error of 0.58 pixels), while 3D FCDense produced the smoothest boundaries and best segmentations according to visual inspection. The trained 3D CNNs are able to segment entire 852 × 852 × 250 voxel 3D volumes in only ~60 s, thus hastening the progress towards a deeper understanding of phase transformation phenomena such as dendritic solidification.

36 MATERIALS SCIENCE↗
DOE OSTI2021

O3BNN-R: An Out-Of-Order Architecture for High-Performance and Regularized BNN Inference

Binarized Neural Networks (BNN) have drawn tremendous attention due to significantly reduced computational complexity and memory demand. They have especially shown great potential in cost- and power-restricted domains, such as IoT and smart edge-devices, where reaching a certain accuracy bar is often sufficient, and real-time is highly desired.In this work, we demonstrate that the highly-condensed BNN model can be shrunk significantly further by dynamically pruning irregular redundant edges. Based on two new observations on BNN-specific properties, an out-of-order (OoO) architecture – O3BNN-R, can curtail edge evaluation in cases where the binary output of a neuron can be determined early. Similar to Instruction-Level-Parallelism(ILP), these fine-grained, irregular, runtime pruning opportunities are traditionally presumed to be difficult to exploit. In order to increase the pruning opportunities, we also optimize the training process by adding 2 regularization items in the loss function (1) for pooling pruning and (2) for threshold pruning. We evaluate our design on an FPGA platform using three well-known networks, including VggNet-16, AlexNet for ImageNet, and a VGG-like network for Cifar-10.

Geng, Tong↗
NASA NTRS1991

Proceedings of the Second Joint Technology Workshop on Neural Networks and Fuzzy Logic, volume 2

Documented here are papers presented at the Neural Networks and Fuzzy Logic Workshop sponsored by NASA and the University of Texas, Houston. Topics addressed included adaptive systems, learning algorithms, network architectures, vision, robotics, neurobiological connections, speech recognition and synthesis, fuzzy set theory and application, control and dynamics processing, space applications, fuzzy logic and neural network computers, approximate reasoning, and multiobject decision making.

Lea, Robert N.↗
DOE OSTI2020

Artificial neural network based isotopic analysis of airborne radioactivity measurement for radiological incident detection

Responders need tools to rapidly detect and identify airborne alpha radioactivity during consequence management scenarios. Traditional continuous air monitor systems used for this purpose compute the net counts in various energy windows to determine the presence of specified isotopes, such as 235U, 239Pu, and 241Am. These calculations rely on having a well-calibrated detector, which is challenging in low-background environments. Here an alternative approach of using artificial neural networks to classify alpha spectra is presented. Two network architectures, fully connected and convolutional networks, were trained to classify alpha spectra into four categories: background and background plus the three isotopes above. Sources were injected into measured background at various fractions of the derived response level (DRL) corresponding to early-phase Protective Action Guides. The convolutional network identifies all sources at 1% of the DRL with average probability of detection of 95% and false alarm probability of 1%. Further, the network identifies sources ranging between 0.25% and 1% of the DRL with higher than 80% probability of detection and lower than 7% false alarm probability. Most significantly, the network performance improves in low-count background conditions, increasing its minimum probability of detection to 93% and reducing the false alarm probabilities to lower than 0.25%. These results show that, once trained on datasets representing a range of detection scenarios, artificial neural networks can accurately identify alpha isotopes of interest without the need for detector calibration.

Woldegiorgis, Surafel F.↗
NASA NTRSDate not supplied

Enhancing Neural Network Explainability with Variational Autoencoders

Machine intelligence has been used to tackle increasingly complex problems and deep learning solutions are at the forefront of tackling these problems. In general, these architectures have a great number of parameters that are methodically updated in training. The vast number and complexity of deep neural networks makes it very difficult to decipher the inner workings of the neurons and layers that make up the network. This paper posits that trustworthiness and trust in autonomous systems are increased through eXplainable Artificial Intelligence (XAI) and presents a method that enhances the explainability and understanding of a neural network decision. We leverage variational autoencoders to produce human interpretable features from complex data sets. We show that the explainable features can then be used for machine learning applications. Explainability inspires trust in autonomous systems that use deep learning, which is necessary for safety critical systems.

Loc Tran↗
DOE OSTI2025

wa-hls4ml and lui-gnn: A benchmark and GNN-based surrogate model for hls4ml resource and latency estimation

As machine learning (ML) increasingly serves as a tool for addressing real-time challenges in scientific applications, the development of advanced tooling has significantly reduced the time required to iterate on various designs. These advancements have solved major obstacles, but also exposed new challenges. For example, processes that were not previously considered bottlenecks, such as model synthesis, are now becoming limiting factors in the rapid iteration of designs. To reduce these emerging constraints, multiple efforts are being launched toward designing an ML-based surrogate model that estimates resource usage of synthesized accelerator architectures. This model would reduce the design iteration time, especially when designing within a set of given hardware constraints. This approach shows considerable potential, but as it stands, the effort is early and would benefit from coordination and standardization to assist future work as it emerges. We introduce wa-hls4ml, a benchmark for ML accelerator resource and latency estimation, and its corresponding initial dataset of more than 100,000 fully connected neural networks, all synthesized using hls4ml and targeting Xilinx FPGAs. In addition to the resource utilization and latency data provided, the dataset includes generated artifacts and log files for many of the synthesized neural networks, in order to support future research in ML-based code generation. The benchmark evaluates the performance of resource and latency predictors against several common ML model architectures, primarily originating from scientific domains, as exemplar models, as well as the average performance across a subset of the dataset. We measure the performance of a given predictor model through multiple metrics, including $R^2$ score and SMAPE on regression tasks, as well as inference time to further characterize the estimator under test. Additionally, we introduce the latency/utilization inference graph neural network (lui-gnn), a surrogate model that uses a graph neural network to represent input architectures in the form of a directed graph. This graph representation allows for a diverse set of model architectures to all be effectively handled by a surrogate model. We present the architecture and performance of the model, as evaluated by the new proposed benchmark, including SMAPE, $R^2$ score, and inference times, and find that lui-gnn generally predicts latency and utilization for the 75\% quantile within several percent of the synthesized resources on the synthetic test dataset, indicating that this approach of estimating resource and latency via a surrogate models has promise and warrants further research.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗