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All sources NASA NTRS DOE OSTI

DOE OSTI2022

Enhanced Oblique Decision Tree Enabled Policy Extraction for Deep Reinforcement Learning in Power System Emergency Control

Deep reinforcement learning (DRL) algorithms have successfully solved many challenging problems in various power system control scenarios. However, their decision-making process is usually regarded as black-boxes. Furthermore, how DRL models interact with human intelligence remains an open problem. Thus, this paper proposes a policy extraction framework to extract a complex DRL model into an explainable policy. This framework includes three parts: 1) DRL training and data generation. We train an agent for a specific control task and generate data, which contains the control policy of the agent. 2) Policy extraction. We propose an information gain rate based weighted oblique decision tree (IGR-WODT) for DRL policy extraction. 3) Policy evaluation. We define three metrics to evaluate the performance of the proposed approach. A case study for the under-voltage load shedding problem shows that the IGR-WODT presents a performance enhancement compared with DRL, weighted oblique decision tree, and univariate decision tree. The proposed policy extraction method could provide an intuitive explanation of the neural network decision-making process to the dispatchers when making final decisions on power grid operation. Also, the resulted rule-based controller could replace the deep neural network-based controller in many field edge devices with limited computing resources, providing comparable performance.

deep reinforcement learning↗

DOE OSTI2020

Measure Utility, Gain Trust: Practical Advice for XAI Researchers

Research into explanation of machine learning models, i.e. explainable AI (XAI), has seen a sympathetic exponential growth alongside deep artificial neural networks throughout the past decade. For historical reasons explanation and trust have been intertwined. However this focus on trust is too narrow, and has led the research community astray from tried and true empirical methods that lead to more defensible scientific knowledge about people and explanations. To address this, we contribute a practical path forward for researchers in the XAI field. We recommend researchers focus on the utility and impact of their explanations instead of trust. We outline five broad use cases where explanations are useful and, for each, we describe pseudo-experiments that rely on objective empirical measurements and falsifiable hypotheses. We believe that this experimental rigor is necessary to contribute to scientific knowledge in the field of XAI.

Davis, Brittany F.↗

NASA NTRSDate not supplied

Off-Nominal Event Analysis in Autonomous Flights Based on Explainable Artificial Intelligence

A key objective in the Urban Air Mobility program at NASA is to intelligently perform an autonomous flight in a complex urban environment under all weather conditions with guaranteed levels of safety. To accomplish this, the mission manager (central decision-making module) of the vehicle needs to make informed decisions between various Courses of Action (CoA) based on its' interpretation of the inputs it receives. If an off-nominal event is detected either based on the amalgamation of sensor data or the use of machine learning models, the mission manager may greatly benefit from identification of the input features that most likely contributed to that specific event. Such an understanding is usually not possible to obtain from the classical machine learning models (deep learning) due to the inherent black box like structure. However, this understanding is achieved using eXplainable Artificial Intelligence (XAI) models that provide a human interpretable rationale for the predictions made. This work presents a game theory inspired XAI model for the off-nominal assessment of autonomous flights. The proposed approach based on Shapley values is model agnostic, provides local as well as global explanation and satisfies the four axioms (efficiency, symmetry, dummy, additivity) to achieve fair contribution. The versatility of the approach is first demonstrated on a simulated dataset in which the significance of each input to flight phase prediction is clearly identified. Subsequently, data from simulated flight trajectories are fed into the model which reveal the input features that most likely contributed to a rotor failure event thereby empowering the mission manager to take the appropriate CoA.

autonomy↗

NASA NTRSDate not supplied

Off-Nominal Event Analysis in Autonomous Flights Based on Explainable Artificial Intelligence

autonomy↗

DOE OSTI2024

Refining water and carbon fluxes modeling in terrestrial ecosystems via plant hydraulics integration

Plant hydraulics substantially affects terrestrial water and carbon cycles by modulating water transport and carbon assimilation. Despite improved drought simulations in certain ecosystems through their integration into land surface models (LSMs), the broader application of plant hydraulics in diverse ecosystems and hydroclimates is still underexplored. Here, in this study, we implemented the recently developed Noah-Multiparameterization Land Surface Model (Noah-MP LSM) equipped with a plant hydraulics scheme (Noah-MP-PHS) across 40 FLUXNET sites globally. Employing the Shuffled Complex Evolution-University of Arizona (SCE-UA) auto-calibration algorithm, we optimized key plant hydraulics parameters for these sites spanning eight vegetation types in both arid and humid climates. Noah-MP-PHS significantly improves the simulation of evapotranspiration (ET) and gross primary production (GPP) by better representing atmospheric and soil water stress compared to traditional soil hydraulic schemes (SHSs, such as Noah and CLM). The augmented Noah-MP-PHS models reduce surface flux overestimation and underestimation, exhibiting an average increase of 0.14 and 0.15 in Kling-Gupta Efficiency (KGE) compared to Noah and CLM, respectively. The explicit consideration of plant capacitance in PHS reveals substantial deep-layer and nocturnal root water uptake especially under dry conditions. We employed eXplainable Machine learning (XML) to quantify the model’s relative sensitivity to newly introduced leaf-, stem and root-related parameters in PHS. The sensitivity analysis reveals a rise in root parameter importance and a decline in leaf and stem parameters as conditions shift from humid to arid. These findings indicate that as aridity states vary, the most influential parameters affecting surface fluxes variation may change in parameter calibration for PHS applications. Our findings underscore the importance of incorporating plant hydraulics into LSMs to enhance simulations of terrestrial water and carbon dynamics. These findings are crucial for understanding ecosystem responses to global climate changes and guide the broader application of PHS at larger scales.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Learning Global Proliferation Expertise Evolution Using AI-Driven Analytics and Public Information

Detecting and anticipating global proliferation expertise and capability evolution from unstructured, noisy, and incomplete public data streams is a highly desired, but extremely challenging task. Here, in this article, we present our pioneering data-driven approach to support the non-proliferation mission to detect and explain the evolution of proliferation expertise and capability development globally from terabytes of publicly available information (PAI), focusing on our knowledge extraction pipeline and descriptive analytics. We first discuss how we fuse nine open-source data streams, including multilingual data, to convert 4 TB of unstructured data to structured knowledge and encode dynamically evolving proliferation expertise representations—content and context graphs. For this, we rely on natural language processing (NLP) and deep learning (DL) models to perform information extraction, topic modeling, and distributed text representation (aka embedding) learning. We then present interactive, usable, and explainable descriptive analytics to refine domain knowledge and present it in a human-understandable form. Finally, we introduce future work avenues that will leverage our dynamic knowledge representations and descriptive analytics to enable predictive and prescriptive inferences to achieve real-time domain understanding and contextual reasoning about global proliferation expertise and capability evolution.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗

DOE OSTI2024

Super Resolving Unrolled Neural Networks for Remote Sensing

In remote sensing systems, the capabilities of the system are constrained by the complex interactions between size, weight, and power (SWAP) of potential designs. In electro-optical (EO) systems, examples of these critical parameters include the system’s sensitivity and resolution. Those parameters can be increased by ever larger optical apertures and focal planes but at the cost of more SWAP. Multi-image super resolution (MISR) techniques allow resolution to be enhanced via computation rather than more sophisticated optical hardware. These algorithms combine multiple images together into a single, higher resolution image, trading temporal resolution and computation for spatial resolution. Fielded MISR techniques, such as Drizzle, can require several hundred images to create a single super resolved image, implying reduced temporal resolution, increased data acquisition load, and limiting mission applications. Iterative techniques, such as model-based image reconstruction and compressive sensing, have been shown to create super resolved images using fewer images than Drizzle. They do this by posing an optimization problem that balances accuracy between a highly accurate physical model and an image model. In the case of super resolution, the physical model is defined by the relation between low resolution input images and the desired high resolution output image. The image model encodes some assumptions about the super resolved image. These assumptions are meant to suppress reconstruction artifacts that arise due to deterministic physical model error, stochastic measurement noise, and potential undersampling. In practice, the performance of iterative methods are limited by imaging models compatible with optimization. Deep learning-based methods can effectively learn image models of arbitrary complexity, but lack the theoretical explainability and robustness of iterative techniques. Consensus equilibrium (CE) generalizes the iterative techniques beyond optimization, enabling blackbox algorithms such as traditional and neural image denoisers to be used as the image model. CE-based approaches retain much of the explainability and robustness of iterative techniques while allowing the expressiveness of machine learning image models to be used. Additionally, by unrolling iterations of CE with an embedded image denoiser, the image denoiser can be further trained and specialized to the specific application with potentially higher quality reconstructions. Under this project, we demonstrated the feasibility of training an unrolled neural network based upon CE. While we didn’t train one, we showed that the CE process is differentiable and its gradient can be tractably computed. We also explored the usage of a variants of CE akin to generative neural works. Most importantly, we applied the CE framework to a number of problems including non-blind deconvolution, upsampling, single-image super resolution, MISR, event-based sensing, and saturated deconvolution. Our MISR prototype creates high quality reconstructions with an order of magnitude fewer images than previous approaches and, critically, produces these reconstructions fast enough for practical usage.

47 OTHER INSTRUMENTATION↗

DOE OSTI2026

Arm and shoulder muscle segmentation in axial MRI with UNet deep learning model

Quantifying individual upper-limb muscle volumes from MRI provides key insight into muscle-specific strength, deficits, and adaptations. Manual delineation is the gold standard but time‑intensive, and the performance of current deep learning approaches, particularly for small or anatomically complex muscles, remains incompletely characterized. We evaluated a state‑of‑the‑art deep learning framework across the entire upper limb and analyzed factors governing segmentation performance, with attention to the forearm. Three previously published MRI datasets (1.5 T, 3D GRE T1‑weighted; total n = 39) spanning young, middle‑aged, and older adults were curated and quality‑checked, including expert manual segmentations for 31 muscles. Following multiclass mask reconstruction, we trained three 3D nnU‑Net multiclass models matched to the muscle subsets present across datasets, using five‑fold cross‑validation and a composite Dice Similarity Coefficient (DSC) + cross entropy loss. Segmentation accuracy was assessed with DSC. Performance varied across muscles (mean DSC = 0.806 ± 0.098), ranging from 0.920 (Deltoid) to 0.461 (Extensor pollicis brevis). In uncertainty‑weighted regressions, muscle volume was positively associated with DSC (R2 = 0.36, p < 0.001), whereas training segmentation count and muscle orientation showed negligible associations (R2 ≤ 0.06). A weighted mixed‑effects model identified volume as the strongest evaluated predictor, explaining 23.9% of variance in DSC; orientation and training count each contributed <1%, leaving 61.5% unexplained. These results indicate that deep learning–based segmentation can accurately quantify muscle volume for many upper‑limb muscles but remains constrained for small, low‑contrast forearm muscles.

Gillespie, Samuel↗

DOE OSTI2025

Explainable multi-fidelity Bayesian neural network for distribution system state estimation

Distribution System State Estimation (DSSE) is frequently constrained by limited real-time measurements, the uncertainties introduced by distributed energy resources, and the presence of bad data. To address them, this paper proposes an enhanced Multi-Fidelity Bayesian Neural Network (MFBNN) DSSE approach. A low-fidelity layer based on a Deep Neural Network (DNN) is first pre-trained on pseudo-measurement data to learn fundamental state features. Subsequently, a high-fidelity Bayesian Neural Network (BNN) layer leverages limited but high-quality real-time measurements to refine these features, thereby achieving accurate DSSE. Additionally, the deep SHapley Additive exPlanation (SHAP) is developed to quantify the influence of measurement data on DSSE through dual perspectives of global feature importance and local nodal contributions, establishing a hierarchical explainability framework for machine learning-based DSSE. Comparative studies conducted on the IEEE 13-bus system and a real-world 2135-node system from Dominion Energy demonstrate that the proposed method excels in estimation accuracy, even under situations of high noise levels, bad data, and missing data. Further comparisons with Weighted Least Squares (WLS) and other machine learning-based DSSE approaches verify that the proposed framework offers higher accuracy, improved interpretability, and enhanced robustness.

Bad data↗

DOE OSTI2021

Semi-supervised Bayesian Low-shot Learning

Deep neural networks (NNs) typically outperform traditional machine learning (ML) approaches for complicated, non-linear tasks. It is expected that deep learning (DL) should offer superior performance for the important non-proliferation task of predicting explosive device configuration based upon observed optical signature, a task which human experts struggle with. However, supervised machine learning is difficult to apply in this mission space because most recorded signatures are not associated with the corresponding device description, or “truth labels.” This is challenging for NNs, which traditionally require many samples for strong performance. Semi-supervised learning (SSL), low-shot learning (LSL), and uncertainty quantification (UQ) for NNs are emerging approaches that could bridge the mission gaps of few labels and rare samples of importance. NN explainability techniques are important in gaining insight into the inferential feature importance of such a complex model. In this work, SSL, LSL, and UQ are merged into a single framework, a significant technical hurdle not previously demonstrated. Exponential Average Adversarial Training (EAAT) and Pairwise Neural Networks (PNNs) are chosen as the SSL and LSL methods of choice. Permutation feature importance (PFI) for functional data is used to provide explainability via the Variable importance Explainable Elastic Shape Analysis (VEESA) pipeline. A variety of uncertainty quantification approaches are explored: Bayesian Neural Networks (BNNs), ensemble methods, concrete dropout, and evidential deep learning. Two final approaches, one utilizing ensemble methods and one utilizing evidential learning, are constructed and compared using a well-quantified synthetic 2D dataset along with the DIRSIG Megascene.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Search for a new $Z$' gauge boson in 4$μ$ events with the ATLAS experiment

This paper presents a search for a new Z' vector gauge boson with the ATLAS experiment at the Large Hadron Collider using pp collision data collected at $\sqrt{s}$ = 13 TeV, corresponding to an integrated luminosity of 139 fb -1 . The new gauge boson Z' is predicted by Lμ - Lτ models to address observed phenomena that cannot be explained by the Standard Model. The search examines the four-muon (4μ) final state, using a deep learning neural network classifier to separate the Z' signal from the Standard Model background events. The di-muon invariant masses in the 4μ events are used to extract the Z' resonance signature. No significant excess of events is observed over the predicted background. Upper limits at a 95% confidence level on the Z' production cross-section times the decay branching fraction of pp → Z'μμ → 4μ are set from 0.31 to 4.3 fb for the Z' mass ranging from 5 to 81 GeV. The corresponding common coupling strengths, g Z' , of the Z' boson to the second and third generation leptons above 0.003 – 0.2 have been excluded.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2023

RX-ADS: Interpretable Anomaly Detection Using Adversarial ML for Electric Vehicle CAN Data

Recent year has brought considerable advancements in Electric Vehicles (EVs) and associated infrastructures/ communications. Intrusion Detection Systems (IDS) are widely deployed for anomaly detection in such critical infrastructures. This paper presents an Interpretable Anomaly Detection System (RX-ADS) for intrusion detection in CAN protocol communication in EVs. Contributions include: 1) window based feature extraction method; 2) deep Autoencoder based anomaly detection method; and 3) adversarial machine learning based explanation generation methodology. The presented approach was tested on two benchmark CAN datasets: OTIDS and Car Hacking. The anomaly detection performance of RX-ADS was compared against the state-of-the-art approaches on these datasets: HIDS and GIDS. The RX-ADS approach presented performance comparable to the HIDS approach (OTIDS dataset) and has outperformed HIDS and GIDS approaches (Car Hacking dataset). Further, the proposed approach was able to generate explanations for detected abnormal behaviors arising from various intrusions. Furthermore, these explanations were later validated by information used by domain experts to detect anomalies. Other advantages of RX-ADS include: 1) the method can be trained on unlabeled data; 2) explanations help experts in understanding anomalies and root course analysis, and also help with AI model debugging and diagnostics, ultimately improving user trust in AI systems.

42 ENGINEERING↗

NASA NTRS2022

TruePAL – An AI Assistant for First Responder Safety

This paper presents the development of an AI assistant, Trusted and Explainable Artificial Intelligence for Saving Lives (TruePAL), to provide real-time warning of risks of potential crashes to the first responders. The TruePAL system employs an AI and deep learning technology for saving first responders and roadside crews lives in and around active traffic. A deep neural network (DNN) and a Non-Axiomatic Reasoning System (NARS) are implemented as an AI system. A mobile app with AI interface is developed to perform verbal communication with the first responders. The TruePAL team has developed an explainable AI approach by opening up the DNN blackbox to extract the activation filters of various features and parts of the targeted objects. The combination of DNN and NARS makes the TruePAL system explainable to the users. TruePAL ingests on-board cameras, radar, and other sensor signals, analyzes the environment and traffic patterns to generate timely warning to drivers and roadside crews to avoid crashes. The TruePAL team, in collaboration with the Miami/Dade Police Dept., has designed five use cases and multiple sub-scenarios in a CARLA driving simulator to test the capability of TruePAL in timely warning to the first responder drivers in potential crash scenarios. We have successfully demonstrated its capability of timely warning in over a dozen scenarios based on the use cases. The preliminary test simulation results show that TruePAL could provide the drivers and crew members advanced warning before a crash occurs.

Chow, Edward↗

DOE OSTI2021

Explainable Neural Architecture Search (XNAS)

Code for the paper Learning Interpretable Models Through Multi-Objective Neural Architecture Search by Zachariah Carmichael, Tim Moon, and Sam Ade Jacobs. Monumental advances in deep learning have led to unprecedented achievements across a multitude of domains. While the performance of deep neural networks is indubitable, the architectural design and interpretability of such models are nontrivial. Research has been introduced to automate the design of neural network architectures through neural architecture search (NAS). Recent progress has made these methods more pragmatic by exploiting distributed computation and novel optimization algorithms. However, there is little work in optimizing architectures for interpretability. To this end, we propose a multiobjective distributed NAS framework that optimizes for both task performance and introspection. We leverage the non-dominated sorting genetic algorithm (NSGA-II) and explainable AI (XAI) techniques to reward architectures that can be better comprehended by humans. The framework is evaluated on several image classification datasets. We demonstrate that jointly optimizing for introspection ability and task error leads to more disentangled architectures that perform within tolerable error.

Carmichael, ZachariahJ↗

DOE OSTI2022

Deep learning-driven insights into super protein complexes for outer membrane protein biogenesis in bacteria

To reach their final destinations, outer membrane proteins (OMPs) of gram-negative bacteria undertake an eventful journey beginning in the cytosol. Multiple molecular machines, chaperones, proteases, and other enzymes facilitate the translocation and assembly of OMPs. These helpers usually associate, often transiently, forming large protein assemblies. They are not well understood due to experimental challenges in capturing and characterizing protein-protein interactions (PPIs), especially transient ones. Using AF2Complex, we introduce a high-throughput, deep learning pipeline to identify PPIs within the Escherichia coli cell envelope and apply it to several proteins from an OMP biogenesis pathway. Among the top confident hits obtained from screening ~1500 envelope proteins, we find not only expected interactions but also unexpected ones with profound implications. Subsequently, we predict atomic structures for these protein complexes. These structures, typically of high confidence, explain experimental observations and lead to mechanistic hypotheses for how a chaperone assists a nascent, precursor OMP emerging from a translocon, how another chaperone prevents it from aggregating and docks to a β-barrel assembly port, and how a protease performs quality control. This work presents a general strategy for investigating biological pathways by using structural insights gained from deep learning-based predictions.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2024

Exploring Li-Ion Transport Properties of Li 3 TiCl 6 : A Machine Learning Molecular Dynamics Study

We performed large-scale molecular dynamics simulations based on a machine-learning force field (MLFF) to investigate the Li-ion transport mechanism in cation-disordered Li 3 TiCl 6 cathode at six different temperatures, ranging from 25°C to 100°C. In this work, deep neural network method and data generated by ab − initio molecular dynamics (AIMD) simulations were deployed to build a high-fidelity MLFF. Radial distribution functions, Li-ion mean square displacements (MSD), diffusion coefficients, ionic conductivity, activation energy, and crystallographic direction-dependent migration barriers were calculated and compared with corresponding AIMD and experimental data to benchmark the accuracy of the MLFF. From MSD analysis, we captured both the self and distinct parts of Li-ion dynamics. The latter reveals that the Li-ions are involved in anti-correlation motion that was rarely reported for solid-state materials. Similarly, the self and distinct parts of Li-ion dynamics were used to determine Haven’s ratio to describe the Li-ion transport mechanism in Li 3 TiCl 6 . Obtained trajectory from molecular dynamics infers that the Li-ion transportation is mainly through interstitial hopping which was confirmed by intra- and inter-layer Li-ion displacement with respect to simulation time. Ionic conductivity (1.06 mS/cm) and activation energy (0.29eV) calculated by our simulation are highly comparable with that of experimental values. Overall, the combination of machine-learning methods and AIMD simulations explains the intricate electrochemical properties of the Li 3 TiCl 6 cathode with remarkably reduced computational time. Thus, our work strongly suggests that the deep neural network-based MLFF could be a promising method for large-scale complex materials.

Selvaraj, Selva Chandrasekaran (ORCID:000000029023↗

DOE OSTI2021

AI-Based Integrated Modeling and Observational Framework for Improving Seasonal to Decadal Prediction of Terrestrial Ecohydrological Extremes

Focal Areas: (1) Insight gleaned from complex data (both observed and simulated) using artificial intelligence(AI), big data analytics, and other advanced methods, including explainable AI and physics- or knowledge-guided AI (2) Data acquisition and assimilation enabled by machine learning, AI, and advanced methods including experimental/network design/optimization, unsupervised learning (including deep learning), and hardware-related efforts involving AI (e.g., edge computing).

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Elucidating and predicting the dynamic evolution of water and land systems due to natural and energy-related forcings

Focal Area(s): 3. Insight gleaned from complex data (both observed and simulated) using AI, big data analytics, and other advanced methods, including explainable AI and physics- or knowledge-guided AI; & 1. Data acquisition and assimilation enabled by machine learning, AI, and advanced methods including experimental/network design/optimization, unsupervised learning (including deep learning), and hardware-related efforts involving AI (e.g., edge computing). Science Challenge: Interactions between water, land, and energy systems are complex and occur on a variety of scales, ranging from local to basinal to regional. Accurately predicting the behavior of ground water and surface water systems for 5-10 years and beyond requires an understanding of the current system and the ability to model both the natural system at scale and human-induced forcings related to energy and other activities. Artificial intelligence and machine learning (AI/ML) combined with modern compilation and integration efforts for U.S. groundwater and surface water systems present potential solutions to bolstering detailed physics-based models of these systems. Big data tied with ML and physics-based modeling can drive breakthroughs in understanding the earth system, but research is often impeded by data access (e.g., privacy issues), quality, formats, gaps, multi-source, multi-scale, integration, and spatiotemporal challenges. Effective integration of real data and simulated (synthetic) data that fill gaps is critical. Overcoming these complex data and model integration challenges will enable a transformational approach to acquiring enhanced understanding of environmental systems.

54 ENVIRONMENTAL SCIENCES↗