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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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NASA NTRS2021

Unsupervised Deep Persistent Monocular Visual Odometry and Depth Estimation in Extreme Environments

In recent years, unsupervised deep learning ap-proaches have received a significant attention to estimate depthand visual odometry (VO) from unlabelled monocular imagesequences. However, their performance is limited in challengingenvironments due to perceptual degradation, occlusions andrapid motions. Moreover, the existing unsupervised methodssuffer from the lack of scale-consistency constraints acrossframes, which causes that the VO estimators fail to providepersistent trajectories over long sequences. In this study, wepropose a unsupervised monocular deep VO framework thatpredicts 6 degrees-of-freedom pose camera motion and depthmap of the scene from unlabelled RGB image sequences.We provide detailed quantitative and qualitative evaluationsof the proposed framework on a) a challenging dataset col-lected during the DARPA Subterranean challenge1; and b)the benchmark KITTI and Cityscapes datasets. The proposedapproach outperforms both traditional and state-of-the-artunsupervised deep VO methods providing better results for bothpose estimation and depth recovery. The presented approach ispart of the solution used by the COSTAR team participatingat the DARPA Subterranean Challenge

Agha-mohammadi, Ali-akbar↗
DOE OSTI2024

Respecting causality for training physics-informed neural networks

While the popularity of physics-informed neural networks (PINNs) is steadily rising, to this date PINNs have not been successful in simulating dynamical systems whose solution exhibits multi-scale, chaotic or turbulent behavior. In this work we attribute this shortcoming to the inability of existing PINNs formulations to respect the spatio-temporal causal structure that is inherent to the evolution of physical systems. We argue that this is a fundamental limitation and a key source of error that can ultimately steer PINN models to converge towards erroneous solutions. We address this pathology by proposing a simple re-formulation of PINNs loss functions that can explicitly account for physical causality during model training. We demonstrate that this simple modification alone is enough to introduce significant accuracy improvements, as well as a practical quantitative mechanism for assessing the convergence of a PINNs model. Here we provide state-of-the-art numerical results across a series of benchmarks for which existing PINNs formulations fail, including the chaotic Lorenz system, the Kuramoto–Sivashinsky equation in the chaotic regime, and the Navier–Stokes equations. To the best of our knowledge, this is the first time that PINNs have been successful in simulating such systems, introducing new opportunities for their applicability to problems of industrial complexity.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Nanosecond machine learning regression with deep boosted decision trees in FPGA for high energy physics

We present a novel application of the machine learning / artificial intelligence method called boosted decision trees to estimate physical quantities on field programmable gate arrays (FPGA). The software package fwXmachina features a new architecture called parallel decision paths that allows for deep decision trees with arbitrary number of input variables. It also features a new optimization scheme to use different numbers of bits for each input variable, which produces optimal physics results and ultraefficient FPGA resource utilization. Problems in high energy physics of proton collisions at the Large Hadron Collider (LHC) are considered. Estimation of missing transverse momentum (E T miss ) at the first level trigger system at the High Luminosity LHC (HL-LHC) experiments, with a simplified detector modeled by Delphes, is used to benchmark and characterize the firmware performance. The firmware implementation with a maximum depth of up to 10 using eight input variables of 16-bit precision gives a latency value of $\mathcal{O}$(10) ns, independent of the clock speed, and $\mathcal{O}$(0.1)% of the available FPGA resources without using digital signal processors.

Instruments & Instrumentation↗
DOE OSTI2023

Advancing energy storage through solubility prediction: leveraging the potential of deep learning

Solubility prediction plays a crucial role in energy storage applications, such as redox flow batteries, because it directly affects the efficiency and reliability. Researchers have developed various methods that utilize quantum calculations and descriptors to predict the aqueous solubilities of organic molecules. Notably, machine learning models based on descriptors have shown promise for solubility prediction. As deep learning tools, graph neural networks (GNNs) have emerged to capture complex structure–property relationships for material property prediction. Specifically, MolGAT, a type of GNN model, was designed to incorporate n-dimensional edge attributes, enabling the modeling of intricacies in molecular graphs and enhancing the prediction capabilities. In a previous study, MolGAT successfully screened 23 467 promising redox-active molecules from a database of over 500 000 compounds, based on redox potential predictions. This study focused on applying the MolGAT model to predict the aqueous solubility (log S) of a broad range of organic compounds, including those previously screened for redox activity. The model was trained on a diverse sample of 8494 organic molecules from AqSolDB and benchmarked against literature data, demonstrating superior accuracy compared with other state of the art graph-based and descriptor-based models. Subsequently, the trained MolGAT model was employed to screen redox-active organic compounds identified in the first phase of high-throughput virtual screening, targeting favorable solubility in energy storage applications. The second round of screening, which considered solubility, yielded 12 332 promising redox-active and soluble organic molecules suitable for use in aqueous redox flow batteries. Thus, the two-phase high-throughput virtual screening approach utilizing MolGAT, specifically trained for redox potential and solubility, is an effective strategy for selecting suitable intrinsically soluble redox-active molecules from extensive databases, potentially advancing energy storage through reliable material development. This indicates that the model is reliable for predicting the solubility of various molecules and provides valuable insights for energy storage, pharmaceutical, environmental, and chemical applications.

25 ENERGY STORAGE↗
DOE OSTI2025

Adaptive Interface-PINNs (AdaI-PINNs): An Efficient Physics-Informed Neural Networks Framework for Interface Problems

Here, we present an efficient physics-informed neural networks (PINNs) framework, termed Adaptive Interface-PINNs (AdaI-PINNs), to improve the modeling of interface problems with discontinuous coefficients and/or interfacial jumps. This framework is an enhanced version of its predecessor, Interface PINNs or I-PINNs (Sarma et al.; https://doi.org/10.1016/j.cma.2024.117135), which involves domain decomposition and assignment of different predefined activation functions to the neural networks in each subdomain across a sharp interface, while keeping all other parameters of the neural networks identical. In AdaI-PINNs, the activation functions vary solely in their slopes, which are trained along with the other parameters of the neural networks. This makes the AdaI-PINNs framework fully automated without requiring preset activation functions. Comparative studies on one-dimensional, two-dimensional, and three-dimensional benchmark elliptic interface problems reveal that AdaI-PINNs outperform I-PINNs, reducing computational costs by 2-6 times while producing similar or better accuracy.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Improving Oxygen Reduction Performance of Surface-Layer-Controlled Pt–Ni Nano-Octahedra via Gaseous Etching

This study demonstrates an atomic composition manipulation on Pt–Ni nano-octahedra to enhance their electrocatalytic performance. By selectively extracting Ni atoms from the {111} facets of the Pt–Ni nano-octahedra using gaseous carbon monoxide at an elevated temperature, a Pt-rich shell is formed, resulting in an ~2 atomic layer Pt-skin. The surface-engineered octahedral nanocatalyst exhibits a significant enhancement in both mass activity (~1.8-fold) and specific activity (~2.2-fold) toward the oxygen reduction reaction compared with its unmodified counterpart. After 20,000 potential cycles of durability tests, the surface-etched Pt–Ni nano-octahedral sample shows a mass activity of 1.50 A/mg Pt , exceeding the initial mass activity of the unetched counterpart (1.40 A/mg Pt ) and outperforming the benchmark Pt/C (0.18 A/mg Pt ) by a factor of 8. DFT calculations predict this improvement with the Pt surface layers and support these experimental observations. Therefore, this surface-engineering protocol provides a promising strategy for developing novel electrocatalysts with improved catalytic features.

36 MATERIALS SCIENCE↗
DOE OSTI2026

CAD-VAE: Leveraging Correlation-Aware Latents for Comprehensive Fair Disentanglement

While deep generative models have significantly advanced representation learning, they may inherit or amplify biases and fairness issues by encoding sensitive attributes alongside predictive features. Enforcing strict independence in disentanglement is often unrealistic when target and sensitive factors are naturally correlated. To address this challenge, we propose CAD-VAE(Correlation-Aware Disentangled VAE), which introduces a correlated latent code to capture the information shared between the target and sensitive attributes. Given this correlated latent, our method effectively separates over-lapping factors without extra domain knowledge by directly minimizing the conditional mutual information between target and sensitive codes. A relevance-driven optimization strategy refines the correlated code by efficiently capturing essential correlated features and eliminating redundancy. Extensive experiments on benchmark datasets demonstrate that CAD-VAE produces fairer representations, realistic counterfactuals, and improved fairness-aware image editing.

Ma, Chenrui [University of California Irvine]↗
DOE OSTI2020

Automated detection of part quality during two-photon lithography via deep learning

Two-photon lithography (TPL) is an additive manufacturing technique for fabricating three-dimensional objects with nanoscale features. A main challenge of TPL is the routine and labor-intensive task of finding suitable light dosage parameters, i.e. writing speed and laser intensity that induce photo-polymerization within a wide variety of candidate photo-curing polymers. Another challenge is the monitoring required during fabrication. In this work, we apply machine learning (ML) models to accelerate the process of identifying optimal light dosage parameters and automate the detection of part quality. We curate TPL videos of different parts fabricated under a range of light dosage parameters using different resins and train spatial-temporal ML models on this data. Our results show that ML models can detect TPL part quality with a 95.1% accuracy in milliseconds. We also evaluate classification failures and identify two operating modes: parameter optimization and part quality detection. Last but not least, we publicly release this labelled dataset so that it may serve as a useful benchmark to the community. Our approach to process optimization and part quality detection addresses important aspects of TPL industrialization, is applicable beyond TPL and should benefit other additive manufacturing techniques with similar barriers to operating at industrial scale.

36 MATERIALS SCIENCE↗
DOE OSTI2022

ASDFL: An adaptive super‐pixel discriminative feature‐selective learning for vehicle matching

Abstract There are a large number of cameras in modern transportation system that capture numerous vehicle images continuously. Therefore, automatic analysis of these vehicle images is helpful for traffic flow management, criminal investigations and vehicle inspections. Vehicle matching, which aims to determine whether two input images depict an identical vehicle, is one of the core tasks in vehicle analysis. Recent relevant studies have focused on local feature extraction instead of global extraction, since local details can provide crucial cues to distinguish between cars. However, these methods do not select local features; that is, they do not assign weights to local features. Therefore, in this research, we systematically study the vehicle matching task, and present a novel annotation‐free local‐based deep learning method called Adaptive super‐pixel discriminative feature‐selective learning (ASDFL) to address this issue. In ASDFL, vehicle images are segmented into clusters of super‐pixels of similar size by considering the location and colour similarities of pixels without using any component‐level annotation. These super‐pixels are deemed to be the virtual components of vehicles. Moreover, a convolutional neural network is used to extract the deep features of these virtual components. Thereafter, an instance‐specific mask generation module driven by the extracted global features is enhanced to produce a mask to select the most distinctive virtual components of each vehicle image pair in the feature space. Finally, the vehicle matching task is accomplished by classifying the selected virtual component features of each imaged vehicle pair. Extensive experiments on two popular vehicle identification benchmarks demonstrate that our method is 1.57% and 0.8% more accurate than the previous baselines in a vehicle matching task on the VeRi and VehicleID datasets, respectively, which demonstrates the effectiveness of our method.

Qin, Rong↗
DOE OSTI2024

QC-GN 2 oMS 2 : a Graph Neural Net for High Resolution Mass Spectra Prediction

Predicting the mass spectrum of a molecular ion is often accomplished via three generalized approaches: rules-based methods for bond breaking, deep learning, or quantum chemical (QC) modeling. Rules-based approaches are often limited by the conditions for different chemical subspaces and perform poorly under chemical regimes with few defined rules. QC modeling is theoretically robust but requires significant amounts of computational time to produce a spectrum for a given target. Among deep learning techniques, graph neural networks (GNNs) have performed better than previous work with fingerprint-based neural networks in mass spectra prediction. To explore this technique further, we investigate the effects of including quantum chemically derived information as edge features in the GNN to increase predictive accuracy. The models we investigated include categorical bond order, bond force constants derived from extended tight-binding (xTB) quantum chemistry, and acyclic bond dissociation energies. Throughout this work, we evaluated these models against a control GNN with no edge features in the input graphs. Bond dissociation enthalpies yielded the best improvement with a cosine similarity score of 0.462 relative to the baseline model (0.437). In this work we also apply dynamic graph attention which improves performance on benchmark problems and supports the inclusion of edge features. Between implementations, we investigate the nature of the molecular embedding for spectra prediction and discuss the recognition of fragment topographies in distinct chemistries for further development in tandem mass spectrometry prediction.

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

CholecTriplet2021: A benchmark challenge for surgical action triplet recognition

Context-aware decision support in the operating room can foster surgical safety and efficiency by leveraging real-time feedback from surgical workflow analysis. Most existing works recognize surgical activities at a coarse-grained level, such as phases, steps or events, leaving out fine-grained interaction details about the surgical activity; yet those are needed for more helpful AI assistance in the operating room. Recognizing surgical actions as triplets of ‹ instrument, verb, target › combination delivers more comprehensive details about the activities taking place in surgical videos. This paper presents CholecTriplet2021: an endoscopic vision challenge organized at MICCAI 2021 for the recognition of surgical action triplets in laparoscopic videos. Here, the challenge granted private access to the large-scale CholecT50 dataset, which is annotated with action triplet information. In this paper, we present the challenge setup and the assessment of the state-of-the-art deep learning methods proposed by the participants during the challenge. Here, a total of 4 baseline methods from the challenge organizers and 19 new deep learning algorithms from the competing teams are presented to recognize surgical action triplets directly from surgical videos, achieving mean average precision (mAP) ranging from 4.2% to 38.1%. This study also analyzes the significance of the results obtained by the presented approaches, performs a thorough methodological comparison between them, in-depth result analysis, and proposes a novel ensemble method for enhanced recognition. Our analysis shows that surgical workflow analysis is not yet solved, and also highlights interesting directions for future research on fine-grained surgical activity recognition which is of utmost importance for the development of AI in surgery.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

End-to-end jet classification of boosted top quarks with the CMS open data

Here we describe a novel application of the end-to-end deep learning technique to the task of discriminating top quark-initiated jets from those originating from the hadronization of a light quark or a gluon. The end-to-end deep learning technique uses low-level detector representation of high-energy collision event as inputs to deep learning algorithms. In this study, we use low-level detector information from the simulated Compact Muon Solenoid (CMS) open data samples to construct the top jet classifiers. To optimize classifier performance we progressively add low-level information from the CMS tracking detector, including pixel detector reconstructed hits and impact parameters, and demonstrate the value of additional tracking information even when no new spatial structures are added. Relying only on calorimeter energy deposits and reconstructed pixel detector hits, the end-to-end classifier achieves an area under the receiver operator curve (AUC) score of 0.975 ± 0.002 for the task of classifying boosted top quark jets. After adding derived track quantities, the classifier AUC score increases to 0.9824 ± 0.0013, serving as the first performance benchmark for these CMS open data samples.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Barrier Function-based Reinforcement Learning for Emergency Control of Power Systems

Under voltage load shedding has been considered as a standard and effective measure to recover the voltage stability of the electric power grid under emergency and severe conditions. However, this scheme usually trips a massive amount of load which can be unnecessary and harmful to customers. Recently, deep reinforcement learning (RL) has been regarded and adopted as a promising approach that can significantly reduce the amount of load shedding. However, like most existing machine learning (ML)-based control techniques, RL control usually cannot guarantee the safety of the systems under control. In this paper, we introduce a novel safe RL method for load shedding of power systems, that can enhance the safe voltage recovery of the electric power grid after experiencing faults. Unlike standard RL method, the safe RL method integrates a Barrier function into the reward function. Consequently, the optimal control policy can render the power system to avoid the safety bounds. This method is general and can be applied to other safety-critical control problems. Numerical simulations on the 39-bus IEEE benchmark is performed to demonstrate the effectiveness of the proposed safe RL emergency control, as well as its adaptive capability to faults not seen in the training.

Vu, Thanh Long↗
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 OSTI2026

V-HAMSTeR v1.0.0

V-HAMSTeR is a bioinformatics software tool designed to predict the hosts of viruses directly from genomic sequences. It can be used by researchers to predict animal, prokaryotic, plant, protist or fungal viral hosts including viruses that may be fragmented or discovered in environmental metagenomic datasets. Features & Uses: The software employs a novel dual-stream deep learning architecture that dynamically fuses implicit sequence embeddings from a genomic foundation model with 13 explicit, handcrafted biological features (e.g., coding density and strand switch rates). To ensure maximum reliability, V=HAMSTeR deploys a 5-fold deep ensemble calibrated via Joint Temperature Scaling, providing users with statistically rigorous confidence probabilities. It also features an automated sequence chunking and mean-pooling module to seamlessly process variable-length contigs. Advantages Over Similar Technologies: Existing tools (e.g., IPEV, RNAVirHost) typically rely on either basic k-mers or isolated neural networks. V-HAMSTeR's hybrid architecture captures both broad genomic context and specific biological motifs that standalone foundation models often miss. Furthermore, unlike competitor tools that struggle with incomplete data or exhibit extreme overconfidence, V-HAMSTeR is explicitly benchmarked and mathematically calibrated for fragmented assemblies (1kb–10kb). This makes it uniquely robust, accurate, and trustworthy for the messy reality of real-world environmental viromics.

Grigson, Susie [Lawrence Berkeley National Laborat↗
DOE OSTI2021

End-to-End Jet Classification of Boosted Top Quarks with CMS Open Data

We describe a novel application of the end-to-end deep learning technique to the task of discriminating top quark-initiated jets from those originating from the hadronization of a light quark or a gluon. The end-to-end deep learning technique combines deep learning algorithms and low-level detector representation of the high-energy collision event. In this study, we use lowlevel detector information from the simulated CMS Open Data samples to construct the top jet classifiers. To optimize classifier performance we progressively add low-level information from the CMS tracking detector, including pixel detector reconstructed hits and impact parameters, and demonstrate the value of additional tracking information even when no new spatial structures are added. Relying only on calorimeter energy deposits and reconstructed pixel detector hits, the end-to-end classifier achieves a ROC-AUC score of 0.975±0.002 for the task of classifying boosted top quark jets. After adding derived track quantities, the classifier ROC-AUC score increases to 0.9824±0.0013, serving as the first performance benchmark for these CMS Open Data samples.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

An investigation on machine learning predictive accuracy improvement and uncertainty reduction using VAE-based data augmentation

The confluence of ultrafast computers with large memory, rapid progress in Machine Learning (ML) algorithms, and the availability of large datasets place multiple engineering fields at the threshold of dramatic progress. However, a unique challenge in nuclear engineering is data scarcity because experimentation on nuclear systems is usually more expensive and time-consuming than most other disciplines. One potential way to resolve the data scarcity issue is deep generative learning, which uses certain ML models to learn the underlying distribution of existing data and generate synthetic samples that resemble the real data. In this way, one can significantly expand the dataset to train more accurate predictive ML models. In this study, our objective is to evaluate the effectiveness of data augmentation using variational autoencoder (VAE)-based deep generative models. We investigated whether the data augmentation leads to improved accuracy in the predictions of a deep neural network (DNN) model trained using the augmented data. Additionally, the DNN prediction uncertainties are quantified using Bayesian Neural Networks (BNN) and conformal prediction (CP) to assess the impact on predictive uncertainty reduction. To test the proposed methodology, we used TRACE simulations of steady-state void fraction data based on the NUPEC Boiling Water Reactor Full-size Fine-mesh Bundle Test (BFBT) benchmark. Here, we found that augmenting the training dataset using VAEs has improved the DNN model’s predictive accuracy, improved the prediction confidence intervals, and reduced the prediction uncertainties.

Bayesian neural network↗
DOE OSTI2021

A Data-Driven Framework for Automated Detection of Aircraft-Generated Signals in Seismic Array Data Using Machine Learning

Abstract Ground motions associated with aircraft overflights can cover a significant portion of the seismic data collected by shallowly emplaced seismometers, such as new nodal and Distributed Acoustic Sensing systems. This article describes the first published framework for automated detection of aircraft on single channel and multichannel seismic data. The seismic data are converted to spectrograms in a sliding time window and classified as aircraft or nonaircraft in each window using a deep convolutional neural network trained with analyst-labeled data. A majority voting scheme is used to convert the output from the sequence of sliding time windows onto a decision time sequence for each channel and to combine the binary classifications on the decision time sequences across multiple channels. Precision, recall, and F-score are used to quantify the detection performance of the algorithm on nodal data using fourfold time-series cross validation. By applying our framework to data from the Sage Brush Flats nodal array in Southern California, we provide a benchmark performance and demonstrate the advantage of using an array of sensors.

Geochemistry & Geophysics↗