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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

DeepUQ: Assessing the Aleatoric Uncertainties from two Deep Learning Methods

Assessing the quality of aleatoric uncertainty estimates from uncertainty quantification (UQ) deep learning methods is important in scientific contexts, where uncertainty is physically meaningful and important to characterize and interpret exactly. We systematically compare aleatoric uncertainty measured by two UQ techniques, Deep Ensembles (DE) and Deep Evidential Regression (DER). Our method focuses on both zero-dimensional (0D) and two-dimensional (2D) data, to explore how the UQ methods function for different data dimensionalities. We investigate uncertainty injected on the input and output variables and include a method to propagate uncertainty in the case of input uncertainty so that we can compare the predicted aleatoric uncertainty to the known values. We experiment with three levels of noise. The aleatoric uncertainty predicted across all models and experiments scales with the injected noise level. However, the predicted uncertainty is miscalibrated to $\rm{std}(\sigma_{\rm al})$ with the true uncertainty for half of the DE experiments and almost all of the DER experiments. The predicted uncertainty is the least accurate for both UQ methods for the 2D input uncertainty experiment and the high-noise level. While these results do not apply to more complex data, they highlight that further research on post-facto calibration for these methods would be beneficial, particularly for high-noise and high-dimensional settings.

Nevin, Rebecca↗
DOE OSTI2025

Data-driven organic solubility prediction at the limit of aleatoric uncertainty

Abstract Small molecule solubility is a critically important property which affects the efficiency, environmental impact, and phase behavior of synthetic processes. Experimental determination of solubility is a time- and resource-intensive process and existing methods for in silico estimation of solubility are limited by their generality, speed, and accuracy. This work presents two models derived from the FASTPROP and CHEMPROP architectures and trained on BigSolDB which are capable of predicting solubility at arbitrary temperatures for a wide range of small molecules in organic solvent. Both extrapolate to unseen solutes 2–3 times more accurately than the current state-of-the-art model and we demonstrate that they are approaching the aleatoric limit (0.5–1$$\log S$$ log S ) of available test data, suggesting that further improvements in prediction accuracy require more accurate datasets. The FASTPROP-derived model (called FASTSOLV) and the CHEMPROP-based model are open source, freely accessible via a Python package and web interface, highly reproducible, and up to 2 orders of magnitude faster than current alternatives.

Science & Technology - Other Topics↗
DOE OSTI2024

Sensitivity Analysis in the Presence of Intrinsic Stochasticity for Discrete Fracture Network Simulations

Abstract Large‐scale discrete fracture network (DFN) simulators are standard fare for studies involving the sub‐surface transport of particles since direct observation of real world underground fracture networks is generally infeasible. While these simulators have successfully been used in several engineering applications, estimates of output quantities of interest (QoI) — such as breakthrough time of particles reaching the edge of the system — suffer from two distinct types of uncertainty. A run of a DFN simulator requires several parameters to be set that dictate the placement and size of fractures, the density of fractures, and the overall permeability of the system; uncertainty on the proper parameters will lead to uncertainty in the QoI, called epistemic uncertainty. Furthermore, since these input settings to DFN simulators control the stochastic processes which place fractures and govern flow, understanding how this randomness affects the QoI requires several runs of the simulator at distinct random seeds. The uncertainty in the QoI attributed to different realizations (i.e., different seeds) of the same random process (i.e., identical input parameters) leads to a second type of uncertainty, called aleatoric uncertainty. In this paper, we perform a Sensitivity Analysis, which directly attributes the uncertainty observed in the QoI to the epistemic uncertainty from each input parameter and to the aleatoric uncertainty. Beyond the specific takeaways on which input variables influence uncertainty in the QoI the most, a major contribution of this paper is the introduction of a statistically rigorous workflow for characterizing the uncertainty in DFN flow simulations that exhibit heteroskedasticity.

58 GEOSCIENCES↗
DOE OSTI2026

Benchmarking the performance of uncertainty quantification methods for neural network-based interatomic potentials

Machine-learned interatomic potentials (ML-IAPs) continue to gain popularity as accurate, computationally efficient replacements for traditional, physics-based interatomic potentials and expensive ab initio methods. Uncertainty quantification (UQ) of ML-IAPs is a growing area of research as UQ is critical in many applications of IAPs, such as developing curated datasets, active learning-based data augmentation, self-improving models, and estimating the uncertainty of molecular dynamics simulations. In this paper, we construct and benchmark a series of different neural network potentials (NNPs) with varying network architectures to determine the performance of these models with respect to both the mean and uncertainty calibration error. Each NNP method is specifically designed to predict either epistemic or aleatoric uncertainty with particular focus on the differences in behavior between the epistemic and aleatoric uncertainty estimates. We benchmark these methods using multiple datasets common in the ML-IAP literature. The results show that the aleatoric uncertainty from single-shot model architectures is a competitive alternative to ensemble-based epistemic uncertainty predictions in regions of sufficient data-density. However, in regions where the representative data is sparse, aleatoric uncertainty models tend to overpredict and epistemic methods tend to underpredict the actual model error. We conclude that the type of UQ is crucial when discussing performance of probabilistic model results as different methods have different performance characteristics depending on the regime in which they are evaluated. Therefore, the type of UQ method should be carefully evaluated against both the data characteristics and requirements for the intended application.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Predicting Li-Ion Battery Capacity Fade Using Early-Life Data and a Hybrid Data-Driven Gaussian Process-Bayesian Regression Approach

Accurately predicting Li-ion battery capacity trajectories using early-life data can dramatically improve battery-life understandings and be used to rapidly evaluate design/cost/performance trade-offs when developing new battery materials. Accurate early-life predictions enable researchers to quickly iterate over cell designs and material precursor properties without consistently cycling cells to failure. To this end, we present a toolbox that uses a combined Gaussian Process and Bayesian regression approach that capitalizes on signals other than just capacity (e.g., dQ/dV, voltage drops) to rapidly predict capacity-fade trajectories. The prediction tool uses Bayesian regression to fit functional forms, e.g., power law, sigmoids, etc., to predict capacity-fade dynamics. By fitting functional forms, the capacity fade can be interrogated at any point in the future, allowing for early cell-failure prediction. Additionally, Bayesian regression allows for accurate uncertainty estimates that account for cell-to-cell variability (aleatoric uncertainty) and the lack of observation data (epistemic uncertainty). By only using early cycle data to predict the capacity fade trajectory, uncertainty bounds at end-of-life can be extremely large. The large uncertainty bounds are further exacerbated because there is no systematic way to define the prior distribution of the functional forms' parameters. We improve our the predicted trajectory confidence interval of our predicted trajectory using two methods. First, we shows that a small amount of held-out cycling data is sufficientuse some train cells, that have been cycled to failure to derive information regarding the appropriate prior distributions for the functional forms' parameters of the functional form, effectively leading to data-driven priors.. We propose constructing the data-driven priors by first running a Bayesian regression starting with uninformed priors to generate intermediate cell-specific posterior parameter distributions. These posterior distributions are combined using a Ggaussian mixture model for each parameter to create the data-driven priors. These mixture models serve as the data-driven prior distributions for the parameters for. Second, we derive multiple features, e.g., C_dchg 0.5 DoD 0.5, log (|mean(dQ/dV_(w_3-w_0 ) (V)|), etc., from the train cellsheld-out cycling data, identify which the features are that best predicting capacity at early/mid-life cycles, and then create Ggaussian process regression models that are used for predicting capacity at early/mid-life cycles for the test cells (see blue dots with error bars in Fig 1b). Finally, these predicted data-points are used in addition to the actual early cycle data capacity fade to construct the Bayesian regression trajectory for the test cell s. Notably. We note that these two methods are complementary and can be combined with each other. We evaluate the performance of our proposed method on an testing open-source dataset from Iowa State University and Iowa Lakes Community College (ISU-ILCC). This dataset comprises of 251 nickel-manganese-cobalt/graphite Lithium-ion cells that are cycled under 63 different conditions. We compute the mean average percentage error (MAPE) and negative log predictive density (NLPD) to quantify the efficacy of our method. Our initial findings suggest that, when only few observations are available, for test cells, when using only Bayesian regression with uninformed priors, a power law functional provides the most accurate predictions. with very few data points. However, asHowever, a the number of data points increases, a twin sigmoidal function becomes more accurate as the number of observations further increases. We also find that using as little as 10% of the data set towards generating data-driven priors can lead to significant improvement in prediction accuracy when using early cycle data. Lastly, we found that augmenting early-cycle data with Gaussian process-predicted capacity data for Bayesian regression greatly improves the prediction accuracy. We will present a comprehensive comparison of our methods to other methods available in the literature and apply this method to additional battery datasets.

42 ENGINEERING↗
DOE OSTI2024

a priori uncertainty quantification of reacting turbulence closure models using Bayesian neural networks

While many physics-based closure model forms have been posited for the sub-filter scale (SFS) in large eddy simulation (LES), vast amounts of data available from direct numerical simulations (DNS) create opportunities to leverage data-driven modeling techniques. Albeit flexible, data-driven models still depend on the dataset and the functional form of the model chosen. Increased adoption of such models requires reliable uncertainty estimates both in the data-informed and out-of-distribution regimes. Here, in this work, we employ Bayesian neural networks (BNNs) to capture both epistemic and aleatoric uncertainties in a reacting flow model. In particular, we model the filtered progress variable scalar dissipation rate which plays a key role in the dynamics of turbulent premixed flames. We demonstrate that BNN models can provide unique insights about the structure of uncertainty of the data-driven closure models. We also propose a method for the incorporation of out-of-distribution information in a BNN, which can be used for out-of-distribution query detection. The efficacy of the model is demonstrated by a priori evaluation on a dataset consisting of a variety of flame conditions and fuels.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Finite elements for Matérn-type random fields: Uncertainty in computational mechanics and design optimization

This work highlights an approach for incorporating realistic uncertainties into scientific computing workflows based on finite elements, focusing on prevalent applications in computational mechanics and design optimization. We leverage Matérn-type Gaussian random fields (GRFs) generated using the SPDE method to model aleatoric uncertainties, including environmental influences, variating material properties, and geometric ambiguities. Our focus lies on delivering practical GRF realizations that accurately capture imperfections and variations and understanding how they impact the predictions of computational models as well as the shape and topology of optimized designs. Here we describe a numerical algorithm based on solving a generalized SPDE to sample GRFs on arbitrary meshed domains. The algorithm leverages established techniques and integrates seamlessly with the open-source finite element library MFEM and associated scientific computing workflows, like those found in industrial and national laboratory settings. Our solver scales efficiently for large-scale problems and supports various domain types, including surfaces and embedded manifolds. We showcase its versatility through biomechanics and topology optimization applications, emphasizing the potential to influence these domains. The flexibility and efficiency of SPDE-based GRF generation empowers us to run large-scale optimization problems on 2D and 3D domains, including finding optimized designs on embedded surfaces, and to generate design features and topologies beyond the reach of conventional techniques. Moreover, these capabilities allow us to model and quantify geometric uncertainties on reconstructed submanifolds, such as the interpolated surfaces of cerebral aneurysms provided by postprocessing CT scans. In addition to offering benefits in these specific domains, the proposed techniques transcend specific applications and generalize to arbitrary forward and backward problems in uncertainty quantification involving finite elements.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Bayesian Optimized Deep Ensemble for Uncertainty Quantification of Deep Neural Networks: a System Safety Case Study on Sodium Fast Reactor Thermal Stratification Modeling

Deep neural networks (DNNs) are increasingly important to scientific computing and engineering system simulations. Accurate uncertainty quantification (UQ) for DNNs is critical in safety-sensitive engineering domains. Traditional Deep Ensemble (DE) methods, while easy to implement, frequently suffer from poorly calibrated uncertainty estimates and limited predictive accuracy due to reliance on fixed architectures with varied weight initializations. To address these issues, we introduce a workflow that combines Bayesian Optimization (BO) and DE. The workflow is modular, scalable, and integrates parallel BO initialized with Sobol sequences to individually optimize the hyperparameters of each ensemble member. This method enhances ensemble diversity, improves predictive accuracy, and provides reliable uncertainty estimates. We evaluate the proposed BODE approach in a sodium fast reactor thermal stratification modeling case study, where we used a densely connected convolutional neural network to predict turbulent viscosity during the reactor transient with consideration of data noise. We benchmark its performance against several optimization approaches, including baseline deep ensemble, evolutionary algorithm-optimized ensemble, ensemble formed via random search combined with greedy selection, and a BO ensemble using random initialization. Here, our results demonstrate superior performance of the developed BODE approach. In noise-free scenarios, BODE notably reduces incorrect aleatoric uncertainty and significantly enhances predictive accuracy. Under conditions of 5% and 10% Gaussian noise, BODE adaptively quantifies uncertainty proportional to data noise, achieving up to an 80% reduction in root mean square error compared to baseline methods and producing well-calibrated prediction intervals.

Bayesian optimization↗
DOE OSTI2024

Deep probabilistic direction prediction in 3D with applications to directional dark matter detectors

Abstract We present the first method to probabilistically predict 3D direction in a deep neural network model. The probabilistic predictions are modeled as a heteroscedastic von Mises-Fisher distribution on the sphere S 2 , giving a simple way to quantify aleatoric uncertainty. This approach generalizes the cosine distance loss which is a special case of our loss function when the uncertainty is assumed to be uniform across samples. We develop approximations required to make the likelihood function and gradient calculations stable. The method is applied to the task of predicting the 3D directions of electrons, the most complex signal in a class of experimental particle physics detectors designed to demonstrate the particle nature of dark matter and study solar neutrinos. Using simulated Monte Carlo data, the initial direction of recoiling electrons is inferred from their tortuous trajectories, as captured by the 3D detectors. For 40 keV electrons in a 70% He 30% CO 2 gas mixture at STP, the new approach achieves a mean cosine distance of 0.104 (26 ∘ ) compared to 0.556 (64 ∘ ) achieved by a non-machine learning algorithm. We show that the model is well-calibrated and accuracy can be increased further by removing samples with high predicted uncertainty. This advancement in probabilistic 3D directional learning could increase the sensitivity of directional dark matter detectors.

Computer Science↗
DOE OSTI2025

A Neural Optimizer With Decision-Focused Learning for Optimal Energy Storage Operation

Here, this article introduces a neural optimizer-based framework for optimizing battery energy storage system (BESS) control for grid services, including demand charge and energy cost reduction. By leveraging decision-focused learning (DFL), the proposed framework ensures seamless integration and adaptation, significantly enhancing control performance. A patch time-series transformer is employed for peak load forecasting, incorporating aleatoric uncertainty quantification to account for forecasting uncertainties within the decision-making process. The framework utilizes a solver-in-the-loop approach to generate optimal BESS actions, which are then used to train the neural optimizer-based agent. By co-optimizing both BESS operational modes and output power within the NN, the system achieves improved performance and robustness. After initial training, the forecasting and control models are jointly fine-tuned to account for forecasting errors, further improving decision precision and efficiency through DFL. Case studies are performed to validate the performance of the framework using multiple real-world datasets, demonstrating superior performance in monthly peak load forecasting compared to state-of-the-art models. In addition, the results are compared against existing decision-making approaches. The results demonstrate a reduction in monthly peak forecasting error by approximately 15% across various performance measures and achieve an optimization gap for BESS operation that is about three times smaller compared to existing methods.

Kim, Hyeonjin [Pacific Northwest National Laborato↗
DOE OSTI2025

A Digital Twin Framework Utilizing Machine Learning for Robust Predictive Maintenance: Enhancing Tire Health Monitoring

We introduce a novel digital twin (DT) framework for the predictive maintenance of long-term physical systems. Using monitoring tire health as an application, we show how the DT framework can be used to enhance automotive safety and efficiency, and how the technical challenges can be overcome using a three-step approach. First, to manage the data complexity over a long operation span, we employ data reduction techniques to concisely represent physical tires using historical performance and usage data. Relying on these data, for fast real-time prediction, we train a transformer-based model offline on our concise dataset to predict future tire health over time, represented as remaining casing potential (RCP). Based on our architecture, our model quantifies both epistemic and aleatoric uncertainties, providing reliable confidence intervals around predicted RCP. Second, to incorporate real-time data, we update the predictive model in the DT framework, ensuring its accuracy throughout its lifespan with the aid of hybrid modeling and the use of the discrepancy function. Third, to assist decision-making in predictive maintenance, we implement a tire state decision algorithm, which strategically determines the optimal timing for tire replacement based on RCP forecasted by our transformer model. This approach ensures that our DT accurately predicts system health, continually refines its digital representation, and supports predictive maintenance decisions. Furthermore, our framework effectively embodies a physical system, leveraging big data and machine learning (ML) for predictive maintenance, model updates, and decision-making.

advanced computing infrastructure↗
DOE OSTI2024

Neural Network Prediction of Strong Lensing Systems with Domain Adaptation and Uncertainty Quantification

Modeling strong gravitational lenses is computationally expensive for the complex data from modern and next-generation cosmic surveys. Deep learning has emerged as a promising approach for finding lenses and predicting lensing parameters, such as the Einstein radius. Mean-variance Estimators (MVEs) are a common approach for obtaining aleatoric (data) uncertainties from a neural network prediction. However, neural networks have not been demonstrated to perform well on out-of-domain target data successfully - e.g., when trained on simulated data and applied to real, observational data. In this work, we perform the first study of the efficacy of MVEs in combination with unsupervised domain adaptation (UDA) on strong lensing data. The source domain data is noiseless, and the target domain data has noise mimicking modern cosmology surveys. We find that adding UDA to MVE increases the accuracy on the target data by a factor of about two over an MVE model without UDA. Including UDA also permits much more well-calibrated aleatoric uncertainty predictions. Advancements in this approach may enable future applications of MVE models to real observational data.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

Finding Real Uncertainties From Physical Simulations

Modeling strong gravitational lenses is computationally expensive for the complex data from modern and next-generation cosmic surveys. Deep learning has emerged as a promising approach for finding lenses and predicting lensing parameters, such as the Einstein radius. Mean-variance Estimators (MVEs) are a common approach for obtaining aleatoric (data) uncertainties from a neural network prediction. However, neural networks have not been demonstrated to perform well on out-of-domain target data successfully - e.g., when trained on simulated data and applied to real, observational data. In this work, we perform the first study of the efficacy of MVEs in combination with unsupervised domain adaptation (UDA) on strong lensing data. The source domain data is noiseless, and the target domain data has noise mimicking modern cosmology surveys. We find that adding UDA to MVE increases the accuracy on the target data by a factor of about two over an MVE model without UDA. Including UDA also permits much more well-calibrated aleatoric uncertainty predictions. Advancements in this approach may enable future applications of MVE models to real observational data.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Probabilistic flux limiters

The stable numerical integration of shocks in compressible flow simulations relies on the reduction or elimination of Gibbs phenomena (unstable, spurious oscillations). A popular method to virtually eliminate Gibbs oscillations caused by numerical discretization in under-resolved simulations is to use a flux limiter. A wide range of flux limiters have been studied in the literature, with recent interest in their optimization via machine learning methods trained on high-resolution datasets. The common use of flux limiters in numerical codes as plug-and-play blackbox components makes them key targets for design improvement. Even for deterministic dynamical models, numerical uncertainty is introduced via coarse-graining required by insufficient computational power to solve all scales of motion. Conventional flux limiters are deterministic and lack the capacity to address uncertainties, both aleatoric (inherent randomness) and epistemic (modeling uncertainty due to limited knowledge), which arise in coarse-grained numerical simulations. Here, we introduce a conceptually distinct type of flux limiter that is designed to handle the effects of randomness in the model and uncertainty in model parameters. Unlike traditional single-function flux limiters, these new probabilistic flux limiters incorporate multiple flux limiting functions, each applied with a learned probability drawn from high-resolution data to mitigate the effects of uncertainty in numerical simulations. This approach departs from traditional single-function limiters by explicitly modeling and incorporating uncertainty into the shock capturing process. Using the example of Burgers' equation as a testbed, we show that a machine learned, probabilistic flux limiter may be used in a shock capturing code to more accurately capture shock profiles. In particular, we show that our probabilistic flux limiter outperforms standard limiters and can be successively improved upon (up to a point) by expanding the set of probabilistically chosen flux limiting functions.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Evidential Deep Learning: Enhancing Predictive Uncertainty Estimation for Earth System Science Applications

Abstract Robust quantification of predictive uncertainty is a critical addition needed for machine learning applied to weather and climate problems to improve the understanding of what is driving prediction sensitivity. Ensembles of machine learning models provide predictive uncertainty estimates in a conceptually simple way but require multiple models for training and prediction, increasing computational cost and latency. Parametric deep learning can estimate uncertainty with one model by predicting the parameters of a probability distribution but does not account for epistemic uncertainty. Evidential deep learning, a technique that extends parametric deep learning to higher-order distributions, can account for both aleatoric and epistemic uncertainties with one model. This study compares the uncertainty derived from evidential neural networks to that obtained from ensembles. Through applications of the classification of winter precipitation type and regression of surface-layer fluxes, we show evidential deep learning models attaining predictive accuracy rivaling standard methods while robustly quantifying both sources of uncertainty. We evaluate the uncertainty in terms of how well the predictions are calibrated and how well the uncertainty correlates with prediction error. Analyses of uncertainty in the context of the inputs reveal sensitivities to underlying meteorological processes, facilitating interpretation of the models. The conceptual simplicity, interpretability, and computational efficiency of evidential neural networks make them highly extensible, offering a promising approach for reliable and practical uncertainty quantification in Earth system science modeling. To encourage broader adoption of evidential deep learning, we have developed a new Python package, Machine Integration and Learning for Earth Systems (MILES) group Generalized Uncertainty for Earth System Science (GUESS) (MILES-GUESS) ( https://github.com/ai2es/miles-guess ), that enables users to train and evaluate both evidential and ensemble deep learning. Significance Statement This study demonstrates a new technique, evidential deep learning, for robust and computationally efficient uncertainty quantification in modeling the Earth system. The method integrates probabilistic principles into deep neural networks, enabling the estimation of both aleatoric uncertainty from noisy data and epistemic uncertainty from model limitations using a single model. Our analyses reveal how decomposing these uncertainties provides valuable insights into reliability, accuracy, and model shortcomings. We show that the approach can rival standard methods in classification and regression tasks within atmospheric science while offering practical advantages such as computational efficiency. With further advances, evidential networks have the potential to enhance risk assessment and decision-making across meteorology by improving uncertainty quantification, a longstanding challenge. This work establishes a strong foundation and motivation for the broader adoption of evidential learning, where properly quantifying uncertainties is critical yet lacking.

Schreck, John S.↗
DOE OSTI2026

Multidimensional Distributional Neural Network Output Demonstrated in Super‐Resolution of Surface Wind Speed

Accurate quantification of uncertainty in neural network predictions remains a central challenge for scientific applications involving high-dimensional, correlated data. While existing methods capture either aleatoric or epistemic uncertainty, few offer closed-form, multidimensional distributions that preserve spatial correlation while remaining computationally tractable. In this work, we present a framework for training neural networks with a multidimensional Gaussian loss, generating a closed-form predictive distribution over outputs informed by non-identically distributed training data. Our approach captures aleatoric uncertainty by iteratively estimating the means and covariance matrices, and is demonstrated on a super-resolution example out-of-training-sample. We leverage a Fourier representation of the covariance matrix to stabilize network training and preserve spatial correlation. We introduce a novel regularization strategy—referred to as information sharing—that interpolates between image-specific and global covariance estimates, enabling convergence of the super-resolution downscaling network trained on image-specific distributional loss functions. This framework allows for efficient sampling, explicit correlation modeling, and extensions to more complex distribution families all without disrupting prediction performance. We demonstrate the method on a surface wind speed downscaling task and discuss its broader applicability to uncertainty-aware prediction in scientific models.

17 WIND ENERGY↗
DOE OSTI2025

Stochastic room temperature creep of 316 L stainless steel

The creep behavior of 316 L stainless steel at room temperature was evaluated as a function of time and applied stress using a new high-throughput approach. Several common creep models were evaluated against the observations, leading to deeper analysis of a stress-dependent modified logarithmic creep model. Within this model, multiple sources of uncertainty were compared. Aleatoric stochastic variation between samples under nominally identical conditions was identified as the primary contributor to uncertainty in creep response. Under any particular set of conditions, the sample-to-sample variability in creep strain was as high as a factor of two, highlighting the engineering importance of characterizing large statistical datasets. The model's extrapolation capabilities were assessed by comparing predictions derived from calibration on partial, shorter-duration subsets of the data. In conclusion, these findings underscore the importance of accounting for stochastic effects in predictive modeling of aging phenomena.

High-throughput↗
DOE OSTI2024

Uncertainty quantification for molecular property predictions with graph neural architecture search

Graph Neural Networks (GNNs) have emerged as a prominent class of data-driven methods for molecular property prediction. However, a key limitation of typical GNN models is their inability to quantify uncertainties in the predictions. This capability is crucial for ensuring the trustworthy use and deployment of models in downstream tasks. To that end, we introduce AutoGNNUQ, an automated uncertainty quantification (UQ) approach for molecular property prediction. AutoGNNUQ leverages architecture search to generate an ensemble of high-performing GNNs, enabling the estimation of predictive uncertainties. Our approach employs variance decomposition to separate data (aleatoric) and model (epistemic) uncertainties, providing valuable insights for reducing them. In our computational experiments, we demonstrate that AutoGNNUQ outperforms existing UQ methods in terms of both prediction accuracy and UQ performance on multiple benchmark datasets, and generalizes well to out-of-distribution datasets. Additionally, we utilize t-SNE visualization to explore correlations between molecular features and uncertainty, offering insight for dataset improvement. AutoGNNUQ has broad applicability in domains such as drug discovery and materials science, where accurate uncertainty quantification is crucial for decision-making.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗