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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Explainable Artificial Intelligence Recommendation System by Leveraging the Semantics of Adverse Childhood Experiences: Proof-of-Concept Prototype Development

The study of adverse childhood experiences and their consequences has emerged over the past 20 years. Although the conclusions from these studies are available, the same is not true of the data. Accordingly, it is a complex problem to build a training set and develop machine-learning models from these studies. Classic machine learning and artificial intelligence techniques cannot provide a full scientific understanding of the inner workings of the underlying models. This raises credibility issues due to the lack of transparency and generalizability. Explainable artificial intelligence is an emerging approach for promoting credibility, accountability, and trust in mission-critical areas such as medicine by combining machine-learning approaches with explanatory techniques that explicitly show what the decision criteria are and why (or how) they have been established. Hence, thinking about how machine learning could benefit from knowledge graphs that combine “common sense” knowledge as well as semantic reasoning and causality models is a potential solution to this problem. In this study, we aimed to leverage explainable artificial intelligence, and propose a proof-of-concept prototype for a knowledge-driven evidence-based recommendation system to improve mental health surveillance. We used concepts from an ontology that we have developed to build and train a question-answering agent using the Google DialogFlow engine. In addition to the question-answering agent, the initial prototype includes knowledge graph generation and recommendation components that leverage third-party graph technology. To showcase the framework functionalities, we here present a prototype design and demonstrate the main features through four use case scenarios motivated by an initiative currently implemented at a children’s hospital in Memphis, Tennessee. Ongoing development of the prototype requires implementing an optimization algorithm of the recommendations, incorporating a privacy layer through a personal health library, and conducting a clinical trial to assess both usability and usefulness of the implementation. This semantic-driven explainable artificial intelligence prototype can enhance health care practitioners’ ability to provide explanations for the decisions they make.

adverse childhood experiences↗
DOE OSTI2025

Ca X ML: Chemistry‐informed machine learning explains mutual changes between protein conformations and calcium ions in calcium‐binding proteins using structural and topological features

Proteins' flexibility is a feature in communicating changes in cell signaling instigated by binding with secondary messengers, such as calcium ions, associated with the coordination of muscle contraction, neurotransmitter release, and gene expression. When binding with the disordered parts of a protein, calcium ions must balance their charge states with the shape of calcium-binding proteins and their versatile pool of partners depending on the circumstances they transmit. Accurately determining the ionic charges of those ions is essential for understanding their role in such processes. However, it is unclear whether the limited experimental data available can be effectively used to train models to accurately predict the charges of calcium-binding protein variants. Here, we developed a chemistry-informed, machine-learning algorithm that implements a game theoretic approach to explain the output of a machine-learning model without the prerequisite of an excessively large database for high-performance prediction of atomic charges. We used the ab initio electronic structure data representing calcium ions and the structures of the disordered segments of calcium-binding peptides with surrounding water molecules to train several explainable models. Network theory was used to extract the topological features of atomic interactions in the structurally complex data dictated by the coordination chemistry of a calcium ion, a potent indicator of its charge state in protein. Our design created a computational tool of Ca X ML, which provided a framework of explainable machine learning model to annotate ionic charges of calcium ions in calcium-binding proteins in response to the chemical changes in an environment. Our framework will provide new insights into protein design for engineering functionality based on the limited size of scientific data in a genome space.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Explaining word embeddings with perfect fidelity: a case study in predicting research impact

The best-performing approaches for scholarly document quality prediction are based on embedding models. In addition to their performance when used in classifiers, embedding models can also provide predictions even for words that were not contained in the labelled training data for the classification model, which is important in the context of the ever-evolving research terminology. Although model-agnostic explanation methods, such as Local interpretable model-agnostic explanations, can be applied to explain machine learning classifiers trained on embedding models, these produce results with questionable correspondence to the model. We introduce a new feature importance method, Self-Model Entities Rated (SMER), for logistic regression-based classification models trained on word embeddings. We show that SMER has theoretically perfect fidelity with the explained model, as the average of logits of SMER scores for individual words (SMER explanation) exactly corresponds to the logit of the prediction of the explained model. Quantitative and qualitative evaluation is performed through five diverse experiments conducted on 50,000 research articles (papers) from the CORD-19 corpus. In conclusion, through an AOPC curve analysis, we experimentally demonstrate that SMER produces better explanations than LIME, SHAP and global tree surrogates.

Coarse-grained models↗
DOE OSTI2021

Assessing Decadal Predictability in an Earth-System Model Using Explainable Neural Networks

We show that explainable neural networks can identify regions of oceanic variability that contribute predictability on decadal timescales in a fully coupled Earth-system model. The neural networks learn to use sea-surface temperature anomalies to predict future continental surface temperature anomalies. We then use a neural-network explainability method called layerwise relevance propagation to infer which oceanic patterns lead to accurate predictions made by the neural networks. In particular, regions within the North Atlantic Ocean and North Pacific Ocean lend the most predictability for surface temperature across continental North America. We apply the proposed methodology to decadal variability, although the concept is generalizable to other timescales of predictability. Furthermore, while our approach focuses on predictable patterns of internal variability within climate models, it should be generalizable to observational data as well. Our study contributes to the growing evidence that explainable neural networks are important tools for advancing geoscientific knowledge.

58 GEOSCIENCES↗
DOE OSTI2026

Violent mergers can explain the inflated state of some of the fastest stars in the Galaxy

A significant number of hypervelocity stars with velocities between 1500 − 2500 km s −1 have recently been observed. The only plausible explanation so far is that they were produced through thermonuclear supernovae in white dwarf binaries. Since these stars are thought to be surviving donors of Type Ia supernovae, a surprising finding was that these stars are inflated, with radii an order of magnitude higher than expected for Roche-lobe-filling donors. Recent attempts at explaining them have combined 3D hydrodynamical supernova explosion simulations with 1D stellar modelling to explain the impact of supernova shocks on runaway white dwarfs. However, only the hottest and most compact of those runaway stars can so far marginally be reproduced by detailed models of runaways from supernova explosions. In this and a companion paper, we introduce a new AREPO simulation of two massive CO white dwarfs that explode via a violent merger. During the merger, the primary white dwarf ignites when the secondary is on its last orbit and plunging towards the primary. In the corresponding aftermath, the core of the secondary white dwarf of 0.16 M ⊙ remains bound, moving at a velocity of ∼2800 km s −1 . We mapped this object into MESA and show that this runaway star can explain the observations of two hypervelocity stars that were dubbed D6-1 and D6-3 based on their original discovery motivated by the D6 scenario, though the violent merger scenario presented here is somewhat distinct from the D6 scenario.

Astronomy and AstroPhysics↗
DOE OSTI2026

Global Explainability of A Deep Abstaining Classifier for Cancer Pathology Reports

We present a global explainability method to characterize sources of errors in a real-world multitask deep abstaining classifier (DAC), in the context of cancer histology prediction. Our multitask classifier, currently deployed for automated annotation of cancer pathology reports from NCI-SEER registries, was trained and evaluated on 1.04 million hand-annotated samples and makes simultaneous predictions of cancer site, subsite, histology, laterality, and behavior for each report. The DAC framework enables the model to abstain on ambiguous reports and confusing classes to achieve the target accuracy on the retained (non-abstained) samples, but at the cost of decreased coverage. Requiring 97% accuracy on the histology task caused our model to retain only 22% of all samples, mostly the less ambiguous and common classes. Local explainability with the GradInp technique provided a computationally efficient way of obtaining contextual reasoning for hundreds of thousands of individual predictions. Our method, involving dimensionality reduction of approximately 13000 aggregated local explanations (ALE), offers a tractable path to true global explainability. It enabled identification of sources of errors in histology classification, globally, as hierarchical complexity among classes, label noise, insufficient information, and conflicting evidence. This suggests several strategies for iterative improvement of our DAC, including well-designed exclusion criteria, focused annotation, and reduced penalties for errors involving hierarchically related classes.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

SAGE Intrusion Detection System: Sensitivity Analysis Guided Explainability for Machine Learning.

This report details the results of a three-fold investigation of sensitivity analysis (SA) for machine learning (ML) explainability (MLE): (1) the mathematical assessment of the fidelity of an explanation with respect to a learned ML model, (2) quantifying the trustworthiness of a prediction, and (3) the impact of MLE on the efficiency of end-users through multiple users studies. We focused on the cybersecurity domain as the data is inherently non-intuitive. As ML is being using in an increasing number of domains, including domains where being wrong can elicit high consequences, MLE has been proposed as a means of generating trust in a learned ML models by end users. However, little analysis has been performed to determine if the explanations accurately represent the target model and they themselves should be trusted beyond subjective inspection. Current state-of-the-art MLE techniques only provide a list of important features based on heuristic measures and/or make certain assumptions about the data and the model which are not representative of the real-world data and models. Further, most are designed without considering the usefulness by an end-user in a broader context. To address these issues, we present a notion of explanation fidelity based on Shapley values from cooperative game theory. We find that all of the investigated MLE explainability methods produce explanations that are incongruent with the ML model that is being explained. This is because they make critical assumptions about feature independence and linear feature interactions for computational reasons. We also find that in deployed, explanations are rarely used due to a variety of reason including that there are several other tools which are trusted more than the explanations and there is little incentive to use the explanations. In the cases when the explanations are used, we found that there is the danger that explanations persuade the end users to wrongly accept false positives and false negatives. However, ML model developers and maintainers find the explanations more useful to help ensure that the ML model does not have obvious biases. In light of these findings, we suggest a number of future directions including developing MLE methods that directly model non-linear model interactions and including design principles that take into account the usefulness of explanations to the end user. We also augment explanations with a set of trustworthiness measures that measure geometric aspects of the data to determine if the model output should be trusted.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Exploring Whether Super-puffs can be Explained as Ringed Exoplanets

An intriguing, growing class of planets are the “super-puffs,” objects with exceptionally large radii for their masses and thus correspondingly low densities (≲0.3 g cm{sup −3}). Here we consider whether they could have large inferred radii because they are in fact ringed. This would naturally explain why super-puffs have thus far only shown featureless transit spectra. We find that this hypothesis can work in some cases but not all. The close proximity of the super-puffs to their parent stars necessitates rings with a rocky rather than icy composition. This limits the radius of the rings, and makes it challenging to explain the large size of Kepler 51b, 51c, 51d, and 79d unless the rings are composed of porous material. Furthermore, the short tidal locking timescales for Kepler 18d, 223d, and 223e mean that these planets may be spinning too slowly, resulting in a small oblateness and rings that are warped by their parent star. Kepler 87c and 177c have the best chance of being explained by rings. Using transit simulations, we show that testing this hypothesis requires photometry with a precision of somewhere between ∼10 ppm and ∼50 ppm, which roughly scales with the ratio of the planet and star’s radii. We conclude with a note about the recently discovered super-puff HIP 41378f.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Which Bow Shock Theory, Gasdynamic or Magnetohydrodynamic, Better Explains CME Stand-off Distance Ratios from LASCO-C2 Observations ?

It is generally believed that fast coronal mass ejections (CMEs) can generate their associated shocks, which are characterized by faint structures ahead of CMEs in white-light coronagraph images. In this study, we examine whether the observational stand-off distance ratio, defined as the CME stand-off distance divided by its radius, can be explained by bow shock theories. Of 535 SOHO /LASCO CMEs (from 1996 to 2015) with speeds greater than 1000 km s{sup −1} and angular widths wider than 60°, we select 18 limb CMEs with the following conditions: (1) their Alfvénic Mach numbers are greater than one under Mann’s magnetic field and Saito’s density distributions; and (2) the shock structures ahead of the CMEs are well identified. We determine observational CME stand-off distance ratios by using brightness profiles from LASCO-C2 observations. We compare our estimates with theoretical stand-off distance ratios from gasdynamic (GD) and magnetohydrodynamic (MHD) theories. The main results are as follows. Under the GD theory, 39% (7/18) of the CMEs are explained in the acceptable ranges of adiabatic gamma ( γ ) and CME geometry. Under the MHD theory, all the events are well explained when we consider quasi-parallel MHD shocks with γ = 5/3. When we use polarized brightness (pB) measurements for coronal density distributions, we also find similar results: 8% (1/12) under GD theory and 100% (12/12) under MHD theory. Our results demonstrate that the bow shock relationships based on MHD theory are more suitable than those based on GD theory for analyzing CME-driven shock signatures.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1993

Explainable expert systems: A research program in information processing

Our work in Explainable Expert Systems (EES) had two goals: to extend and enhance the range of explanations that expert systems can offer, and to ease their maintenance and evolution. As suggested in our proposal, these goals are complementary because they place similar demands on the underlying architecture of the expert system: they both require the knowledge contained in a system to be explicitly represented, in a high-level declarative language and in a modular fashion. With these two goals in mind, the Explainable Expert Systems (EES) framework was designed to remedy limitations to explainability and evolvability that stem from related fundamental flaws in the underlying architecture of current expert systems.

Paris, Cecile L.↗
NASA NTRS2001

An Electrochemical Framework to Explain Intergranular Stress Corrosion Cracking in an Al-5.4%Cu-0.5%Mg-0.5%Ag Alloy

A modified version of the Cu-depletion electrochemical framework was used to explain the metallurgical factor creating intergranular stress corrosion cracking susceptibility in an aged Al-Cu-Mg-Ag alloy, C416. This framework was also used to explain the increased resistance to intergranular stress corrosion cracking in the overaged temper. Susceptibility in the under aged and T8 condition is consistent with the grain boundary Cu-depletion mechanism. Improvements in resistance of the T8+ thermal exposure of 5000 h at 225 F (T8+) compared to the T8 condition can be explained by depletion of Cu from solid solution.

Little, D. A.↗
NASA NTRS2018

Towards Explainability of UAV-Based Convolutional Neural Networks for Object Classification

f autonomous systems using trust and trustworthiness is the focus of Autonomy Teaming and TRAjectories for Complex Trusted Operational Reliability (ATTRACTOR), a new NASA Convergent Aeronautical Solutions (CAS) Project. One critical research element of ATTRACTOR is explainability of the decision-making across relevant subsystems of an autonomous system. The ability to explain why an autonomous system makes a decision is needed to establish a basis of trustworthiness to safely complete a mission. Convolutional Neural Networks (CNNs) are popular visual object classifiers that have achieved high levels of classification performances without clear insight into the mechanisms of the internal layers and features. To explore the explainability of the internal components of CNNs, we reviewed three feature visualization methods in a layer-by-layer approach using aviation related images as inputs. Our approach to this is to analyze the key components of a classification event in order to generate component labels for features of the classified image at different layers of depths. For example, an airplane has wings, engines, and landing gear. These could possibly be identified somewhere in the hidden layers from the classification and these descriptive labels could be provided to a human or machine teammate while conducting a shared mission and to engender trust. Each descriptive feature may also be decomposed to a combination of primitives such as shapes and lines. We expect that knowing the combination of shapes and parts that create a classification will enable trust in the system and insight into creating better structures for the CNN.

Dolph, Chester V.↗
NASA NTRS2020

Using Explainable Scheduling for the Mars 2020 Rover Mission

Understanding the reasoning behind the behavior of an auto- mated scheduling system is essential to ensure that it will be trusted and consequently used to its full capabilities in critical applications. In cases where a scheduler schedules activities in an invalid location, it is usually easy for the user to infer the missing constraint by inspecting the schedule with the in- valid activity to determine the missing constraint. If a sched- uler fails to schedule activities because constraints could not be satisfied, determining the cause can be more challenging. In such cases it is important to understand which constraints caused the activities to fail to be scheduled and how to al- ter constraints to achieve the desired schedule. In this pa- per, we describe such a scheduling system for NASA’s Mars 2020 Perseverance Rover, as well as Crosscheck, an explain- able scheduling tool that explains the scheduler behavior. The scheduling system and Crosscheck are the baseline for oper- ational use to schedule activities for the Mars 2020 rover. As we describe, the scheduler generates a schedule given a set of activities and their constraints and Crosscheck: (1) provides a visual representation of the generated schedule; (2) analyzes and explains why activities failed to schedule given the con- straints provided; and (3) provides guidance on potential con- straint relaxations to enable the activities to schedule in future scheduler runs.

Chien, Steve↗
DOE OSTI2026

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

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

14 SOLAR ENERGY↗
DOE OSTI2023

Explainable machine learning model for multi-step forecasting of reservoir inflow with uncertainty quantification

We propose an explainable machine learning (ML) model with uncertainty quantification (UQ) to improve multi-step reservoir inflow forecasting. Traditional ML methods have challenges in forecasting inflows multiple days ahead, and lack explainability and UQ. To address these limitations, we introduce an encoder–decoder long short-term memory (ED-LSTM) network for multi-step forecasting, employ the SHapley Additive exPlanation (SHAP) technique for understanding the influence of hydrometeorological factors on inflow prediction, and develop a novel UQ method for prediction trustworthiness. We apply these methods to forecast 7-day inflow in snow-dominant and rain-driven reservoirs. The results demonstrate the effectiveness of the ED-LSTM model, with high forecasting accuracy for short lead times. Our UQ method provides reliable uncertainty estimates, covering 90% of data with a 90% confidence level. The SHAP analysis reveals the importance of historical inflow and precipitation as influential factors. These findings and methods may support reservoir operators in optimizing water resources management decisions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Aerosol Influences on Cloud Water: Insights From ARM EPCAPE Observations With Explainable Machine Learning

This study employs an explainable machine learning (ML) framework (XGBoost-SHapley Additive exPlanations analysis) to investigate controlling factors on cloud liquid water path (LWP) using EPCAPE observations near the California coast. Aerosols are found to be the dominant factor explaining LWP variability, surpassing meteorological factors (MFs). By isolating aerosol effects from meteorological influences, the ML reveals a negative linear relationship between LWP and cloud droplet number concentration (Nd) in log space, likely driven by entrainment drying via evaporation-entrainment feedback. This aligns with the negative regime of the inverted-V relationship reported in previous studies, while no positive LWP responses are found due to a limited number of precipitating cases in EPCAPE. Furthermore, the sensitivity of LWP to Nd shows a non-linear dependence on MFs like moisture contrast between surface and free troposphere and lower-tropospheric stability. This occurs due to the interplay between the MFs' direct effects on entrainment drying and indirect effects through LWP adjustments.

EPCAPE observations↗
DOE OSTI2021

EXPLAINABLE AND TRUSTWORTHY DIAGNOSTICS ACHIEVABLE THROUGH PROCESS-BASED AUTOMATED REASONING

An approach has been developed that incorporates domain knowledge to obtain a more explainable and trustworthy equipment health monitoring diagnosis than might otherwise be obtained from a purely data-driven method. Physics-based models serve to constrain the realizable solution space and render a more trusted diagnosis. An automated reasoning algorithm performs backward chaining to infer a diagnosis that is consistent with logic statements that have been evaluated as true. This diagnosis is made explainable to an operator by providing the forward chaining path that elucidates for inspection and validity testing those truths implied by the diagnosis.

automated reasoning↗
DOE OSTI2024

TCR-H: explainable machine learning prediction of T-cell receptor epitope binding on unseen datasets

Artificial-intelligence and machine-learning (AI/ML) approaches to predicting T-cell receptor (TCR)-epitope specificity achieve high performance metrics on test datasets which include sequences that are also part of the training set but fail to generalize to test sets consisting of epitopes and TCRs that are absent from the training set, i.e., are ‘unseen’ during training of the ML model. We present TCR-H, a supervised classification Support Vector Machines model using physicochemical features trained on the largest dataset available to date using only experimentally validated non-binders as negative datapoints. TCR-H exhibits an area under the curve of the receiver-operator characteristic (AUC of ROC) of 0.87 for epitope ‘hard splitting’ (i.e., on test sets with all epitopes unseen during ML training), 0.92 for TCR hard splitting and 0.89 for ‘strict splitting’ in which neither the epitopes nor the TCRs in the test set are seen in the training data. Furthermore, we employ the SHAP (Shapley additive explanations) eXplainable AI (XAI) method for post hoc interrogation to interpret the models trained with different hard splits, shedding light on the key physiochemical features driving model predictions. TCR-H thus represents a significant step towards general applicability and explainability of epitope:TCR specificity prediction.

60 APPLIED LIFE SCIENCES↗