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All sources NASA NTRS DOE OSTI

DOE OSTI2024

Bayesian stability and force modeling for uncertain machining processes

Accurately simulating machining operations requires knowledge of the cutting force model and system frequency response. However, this data is collected using specialized instruments in an ex-situ manner. Bayesian statistical methods instead learn the system parameters using cutting test data, but to date, these approaches have only considered milling stability. This paper presents a physics-based Bayesian framework which incorporates both spindle power and milling stability. Initial probabilistic descriptions of the system parameters are propagated through a set of physics functions to form probabilistic predictions about the milling process. The system parameters are then updated using automatically selected cutting tests to reduce parameter uncertainty and identify more productive cutting conditions, where spindle power measurements are used to learn the cutting force model. The framework is demonstrated through both numerical and experimental case studies. Results show that the approach accurately identifies both the system natural frequency and cutting force model.

42 ENGINEERING↗

DOE OSTI2026

Throughput Estimation of Data Transport Networks From Digital Twin Measurements

Digital twins of networked infrastructures, known as Virtual Infrastructure Twins (VITs), are increasingly used for software development, pre-deployment testing, and design space exploration. While VITs avoid the costs and potential disruptions associated with experiments on operational networks, their throughput measurements are typically not sufficiently accurate for performance profiling of wide-area networks that they emulate. Here, machine learning (ML) methods are developed to transform these inaccurate VIT network throughput measurements to closely match in peak and overall profile of those from a physical testbed or production network. First, a micro kernel network reflecting a physical network is utilized to collect one-time measurements on a host to support this ML transformation. Then, a generic multi-modal ML method is developed to learn a map that transforms measurements from subsequent VITs on the same host to match past, current and follow-on testbed and cloud networks. ML generalization equations are derived to establish its correctness and probabilistically guarantee its generalization accuracy. Experimental results are presented for a variety of VIT hosts with target testbed and cloud networks; they include a case study of a four-site science ecosystem wherein inaccurate convex VIT measurement profiles are transformed into accurate concave profiles of target networks.

97 MATHEMATICS AND COMPUTING↗

NASA NTRSDate not supplied

LLMs and GenAI Tools to Depict Contributions of Human Systems to Spaceflight Tasks Execution

Recent advancements in Artificial Intelligence and Machine Learning (AI/ML) technologies, particularly Large Language Models (LLMs) capable of sophisticated syntax analysis, offer substantial potential in automating complex processes, thereby saving time and human resources. This study explores the development of an LLM-driven model designed to analyze and categorize a diverse set of Mars mission tasks into 18 predefined Human System Task Categories (HSTCs) based on their textual descriptions. As part of developing the Crew Health and Performance – Probabilistic Risk Assessment (CHP-PRA projects Performance Risk Model (PRisM) proof-of-concept, we established a framework to project performance scores from small-scale tests onto a preliminary list of Mars tasks. The foundation of our model was a comprehensive spreadsheet populated by NASA experts and clinicians, which detailed each Mars task alongside binary indicators of HSTC involvement. This dataset enabled the initial application of supervised ML, training and testing on existing HSTC labels. The HSTCs were originally defined from a medical system perspective, focusing on task impairments due to deteriorated human health. To expand our model's scope to include categories impacting performance, we face the challenge of generating binary labels (0 or 1) for new categories without pre-existing data. We address this by employing Generative AI (GenAI) software to determine whether a given task involved a new category by asking, "Does task A involve using category B?" We validate our approach by comparing the GenAI's binary classifications with the expert-provided labels for existing HSTCs. Notably, we utilize Ollama [4], a locally hosted GenAI tool that does not require cloud access, thus safeguarding NASA's proprietary data from unauthorized exposure. This study demonstrates the feasibility of leveraging cutting-edge AI tools to advance research, paving the way for automation and rapid decision-making in space exploration.

Mona Matar↗

DOE OSTI2024

Live cell imaging of cellular dynamics in poplar wood using computational cannula microscopy

This study presents significant advancements in computational cannula microscopy for live imaging of cellular dynamics in poplar wood tissues. Leveraging machine-learning models such as pix2pix for image reconstruction, we achieved high-resolution imaging with a field of view of 55µm using a 50µm-core diameter probe. Our method allows for real-time image reconstruction at 0.29 s per frame with a mean absolute error of 0.07. We successfully captured cellular-level dynamics in vivo , demonstrating morphological changes at resolutions as small as 3µm. We implemented two types of probabilistic neural network models to quantify confidence levels in the reconstructed images. This approach facilitates context-aware, human-in-the-loop analysis, which is crucial for in vivo imaging where ground-truth data is unavailable. Using this approach we demonstrated deep in vivo computational imaging of living plant tissue with high confidence (disagreement score ⪅0.2). This work addresses the challenges of imaging live plant tissues, offering a practical and minimally invasive tool for plant biologists.

Ingold, Alexander (ORCID:0009000752380016)↗

DOE OSTI2022

Hypothesis Learning in Automated Experiment: Application to Combinatorial Materials Libraries

Machine learning is rapidly becoming an integral part of experimental physical discovery via automated and high-throughput synthesis, and active experiments in scattering and electron/probe microscopy. This, in turn, necessitates the development of active learning methods capable of exploring relevant parameter spaces with the smallest number of steps. In this work, an active learning approach based on conavigation of the hypothesis and experimental spaces is introduced. This is realized by combining the structured Gaussian processes containing probabilistic models of the possible system's behaviors (hypotheses) with reinforcement learning policy refinement (discovery). This approach closely resembles classical human-driven physical discovery, when several alternative hypotheses realized via models with adjustable parameters are tested during an experiment. This approach is demonstrated for exploring concentration-induced phase transitions in combinatorial libraries of Sm-doped BiFeO 3 using piezoresponse force microscopy, but it is straightforward to extend it to higher-dimensional parameter spaces and more complex physical problems once the experimental workflow and hypothesis generation are available.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Estimating building occupancy: a machine learning system for day, night, and episodic events

Building occupancy research increasingly emphasizes understanding the social and physical dynamics of how people occupy space. Opportunities in the open source domain including social media, Volunteered Geographic Information, crowdsourcing, and sensor data have proliferated, resulting in the exploration of building occupancy dynamics at varying spatiotemporal scales. At Oak Ridge National Laboratory, research into building occupancies through the development of a global learning framework that accommodates exploitation of open source authoritative sources, including governmental census and surveys, journal articles, real estate databases, and more, to report national and subnational building occupancies across the world continues through the Population Density Tables (PDT) project. This probabilistic learning system accommodates expert knowledge, experience, and open-source data to capture local, socioeconomic, and cultural information about human activity. It does so through a systematic process of data harmonization techniques in the development of observation models for over 50 building types to dynamically update baseline estimates and report probabilistic diurnal and episodic building occupancy estimates. This discussion will explore how PDT is implemented at scale and expanded based on the development of observation model classes and will explain how to interpret and spatially apply the reported probability occupancy estimates and uncertainty.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

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 OSTI2025

Enhancing Gaussian Process Surrogates for Optimization and Posterior Approximation via Random Exploration

This paper proposes novel noise-free Bayesian optimization strategies that rely on a random exploration step to enhance the accuracy of Gaussian process surrogate models. The new algorithms retain the ease of implementation of the classical GP-UCB algorithm, but the additional random exploration step accelerates their convergence, nearly achieving the optimal convergence rate. Furthermore, to facilitate Bayesian inference with intractable likelihoods, we propose to utilize optimization iterates for maximum a posteriori estimation to build a Gaussian process surrogate model for the unnormalized log-posterior density. We provide bounds for the Hellinger distance between the true and the approximate posterior distributions in terms of the number of design points. We demonstrate the effectiveness of our Bayesian optimization algorithms in nonconvex benchmark objective functions, in a machine learning hyperparameter tuning problem, and in a black-box engineering design problem. The effectiveness of our posterior approximation approach is demonstrated in two Bayesian inference problems for parameters of dynamical systems.

Bayesian inference↗

DOE OSTI2022

Stochastic Learning Approach for Binary Optimization: Application to Bayesian Optimal Design of Experiments

Here, we present a novel stochastic approach to binary optimization suited for optimal experimental design (OED) for Bayesian inverse problems governed by mathematical models such as partial differential equations. The OED utility function, namely, the regularized optimality criterion, is cast into a stochastic objective function in the form of an expectation over a multivariate Bernoulli distribution. The probabilistic objective is then solved by using a stochastic optimization routine to find an optimal observational policy. This formulation (a) is generally applicable to binary optimization problems with soft constraints and is ideal for OED and sensor placement problems; (b) does not require differentiability of the original objective function (e.g., a utility function in OED applications) with respect to the design variable, and thus it enables direct employment of sparsity-enforcing penalty functions such as $\ell_0$, without needing to utilize a continuation procedure or apply a rounding technique; (c) exhibits much lower computational cost than traditional gradient-based relaxation approaches; and (d) can be applied to both linear and nonlinear OED problems with proper choice of the utility function. The proposed approach is analyzed from an optimization perspective with detailed convergence analysis of the optimization approach and is also analyzed from a machine learning perspective with correspondence to policy gradient reinforcement learning. The approach is demonstrated numerically by using an idealized two-dimensional Bayesian linear inverse problem and validated by extensive numerical experiments carried out for sensor placement in a parameter identification setup.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

COVID-19 dynamics across the US: A deep learning study of human mobility and social behavior

This paper presents a deep learning framework for epidemiology system identification from noisy and sparse observations with quantified uncertainty. The proposed approach employs an ensemble of deep neural networks to infer the time-dependent reproduction number of an infectious disease by formulating a tensor-based multi-step loss function that allows us to efficiently calibrate the model on multiple observed trajectories. The method is applied to a mobility and social behavior-based SEIR model of COVID-19 spread. The model is trained on Google and Unacast mobility data spanning a period of 66 days, and is able to yield accurate future forecasts of COVID-19 spread in 203 US counties within a time-window of 15 days. Interestingly, a sensitivity analysis that assesses the importance of different mobility and social behavior parameters reveals that attendance of close places, including workplaces, residential, and retail and recreational locations, has the largest impact on the effective reproduction number. Furthermore, the model enables us to rapidly probe and quantify the effects of government interventions, such as lock-down and re-opening strategies. Taken together, the proposed framework provides a robust workflow for data-driven epidemiology model discovery under uncertainty and produces probabilistic forecasts for the evolution of a pandemic that can judiciously provide information for policy and decision making. All codes and data accompanying this manuscript are available at https://github.com/PredictiveIntelligenceLab/DeepCOVID19.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2025

Emulation With Uncertainty Quantification of Regional Sea‐Level Change Caused by the Antarctic Ice Sheet

Abstract Projecting regional sea‐level change under various climate‐change scenarios typically involves running forward simulations of the Earth's gravitational, rotational and deformational (GRD) response to ice‐mass change, which requires substantial computational cost if applied to probabilistic frameworks requiring thousands to millions of samples. Here we build emulators of regional sea‐level change at 27 coastal locations, due to the GRD effects associated with future Antarctic Ice Sheet mass change over the 21st century. The emulators are evaluated against a numerical sea‐level model applied to an ensemble of ice‐sheet model simulations of the Antarctic Ice Sheet through 2100. We build a physics‐based emulator using a recent sensitivity kernel approach and compare it to machine learning based emulators (neural network and conditional variational autoencoder methods). In order to quantify uncertainty, we derive well‐calibrated prediction intervals for regional sea‐level change via split‐conformal inference and linear regression, and show that Monte Carlo dropout does not yield well‐calibrated uncertainties in this instance. We also demonstrate substantial gains in computational efficiency using both the physics‐based emulator and neural networks in comparison to the numerical model for the complete regional sea‐level solution. Overall, we find the physics‐based emulator modestly outperforms the machine learning emulators for this problem.

58 GEOSCIENCES↗

DOE OSTI2025

SAXS Assistant: Automated SAXS analysis for structural discovery in biologics and polymeric nanoparticles

Small-angle x-ray scattering (SAXS) is a powerful technique for assessing macromolecular structure. High-throughput SAXS is limited by the time-consuming and, at times, subjective nature of SAXS data interpretation. Here, we present SAXS Assistant, a Python-based script that streamlines SAXS data analysis to extract features for machine learning (ML) and key structural parameters, including the Guinier radius of gyration (R g ), pair distance distribution function (PDDF)-derived R g , maximum particle dimension (D max ), and Kratky plots. The script builds upon BioXTAS RAW and validates reliability via Guinier/PDDF R g agreement, an important indicator of well-measured data sets. For assistance in D max estimation, a multilayer perceptron regressor was trained with 1940 data files from the Small Angle Scattering Biological Data Bank. The model achieved a test set performance R 2 = 0.90 and mean absolute error = 11.7 Å. Training exclusively with experimental data translates analyses from researchers, including experts in the field, to the ML model, which helps assess D max estimations from PDDF. Gaussian mixture model clustering was implemented to classify profiles into structural classes based on entries in the Small Angle Scattering Biological Data Bank. Users may therefore assess the similarity between experimental samples and known biomolecular shapes within the mapped repository entries. This probabilistic clustering aids in quantifying information from Kratky and generating shape-descriptive features. SAXS Assistant accelerates SAXS data analysis through enforced quality control, ML-ready outputs, and flags for low-confidence results. In addition to providing the ability to analyze large data sets at high throughput, this tool is versatile and may serve researchers in both biological and synthetic polymer research fields.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Insights into Cation Ordering of Double Perovskite Oxides from Machine Learning and Causal Relations

This work investigates origins of cation ordering in double perovskites using first-principles theory computations combined with machine learning (ML) and causal relations. We have considered various oxidation states of A, A', B, and B' from the family of transition metal ions to construct a diverse compositional space. A conventional framework employing traditional ML classification algorithms such as Random Forest (RF) coupled with appropriate features including geometry-driven and key structural modes leads to accurate prediction (~98%) of A-site cation ordering. We have evaluated the accuracy of ML models by employing analyses of decision paths, assignments of probabilistic confidence bound, and finally a direct non-Gaussian acyclic structural equation model to investigate causality. Our study suggests that structural modes are crucial for classifying layered, columnar, and rock-salt ordering. The charge difference between A and A' is the most important feature for predicting clear layered ordering, which in turn depends on the B and B' charge separation. We have also designed mathematical relationships with these features to derive energy differences to form clear layered ordering. Here, the trilinear coupling between tilt, in-phase rotation, and A-site antiferroelectric displacement in the Landau free-energy expansion becomes the necessary condition behind formation of A-site cation ordering.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2022

Classifying Unidentified X-Ray Sources in the Chandra Source Catalog Using A Multiwavelength Machine-Learning Approach

The rapid increase in serendipitous X-ray source detections requires the development of novel approaches to efficiently explore the nature of X-ray sources. If even a fraction of these sources could be reliably classified, it would enable population studies for various astrophysical source types on a much larger scale than currently possible. Classification of large numbers of sources from multiple classes characterized by multiple properties (features) must be done automatically and supervised machine learning (ML) seems to provide the only feasible approach. We perform classification of Chandra Source Catalog version 2.0 (CSCv2) sources to explore the potential of the ML approach and identify various biases, limitations, and bottlenecks that present themselves in these kinds of studies. We establish the framework and present a flexible and expandable Python pipeline, which can be used and improved by others. We also release the training data set of 2941 X-ray sources with confidently established classes. In addition to providing probabilistic classifications of 66,369 CSCv2 sources (21% of the entire CSCv2 catalog), we perform several narrower-focused case studies (high-mass X-ray binary candidates and X-ray sources within the extent of the H.E.S.S. TeV sources) to demonstrate some possible applications of our ML approach. We also discuss future possible modifications of the presented pipeline, which are expected to lead to substantial improvements in classification confidences.

Hui Yang↗

DOE OSTI2025

ClimGen: Learning the Forcing-Response Relationship in Climate System

Solar Radiation Management (SRM) is emerging as a potential geoengineering strategy to address the anthropogenic impact on climate, but its effective implementation requires an iterative and large ensemble of highly accurate and efficient climate projections. Traditional climate projections rely on executing computationally demanding and time-consuming numerical climate models. Recent advances in machine learning (ML) aim to enhance these approaches by emulating traditional methods. In this work, we propose a novel framework for directly learning the relationship between solar radiation flux at the top of the atmosphere and the corresponding surface temperature response. To evaluate the feasibility of this direct ML-based projection, we developed a dataset using an intermediate complexity model, incorporating a comprehensive suite of different forcing patterns and evaluation metrics to rigorously assess the ML model’s performance. We introduce a Conditional Denoising Diffusion Probabilistic Model (cDDPM) for this task, which demonstrates encouraging skill in representing climate statistics under previously unseen forcing patterns. This approach provides a promising pathway for direct climate projections by accurately learning the forcing-response relationship, with a wide range of applications in impact mitigation, emissions policy design, and SRM strategies.

Chen, Tse-Chun [BATTELLE (PACIFIC NW LAB)] (ORCID:↗

DOE OSTI2025

A Probabilistic Reasoner Based on Bayes Risk for Damage Detection in Structural Systems

Structural health monitoring (SHM) systems are used to inform operation of structural systems subject to loads and environments that may affect their integrity. SHM systems rely on continuous monitoring of the structure to determine its health state. These systems are often coupled with a model of the deployed structure to determine the consequences of changes in the system by forecasting the response to future states. These models, which may be thought of as digital twins, need to be updated to reflect the latest state of the structural system. This work makes use of an uncertainty-aware machine learning model that enforces distance preservation of the original input space to determine deviations from the training data input space distributions. This workflow enables domain shift detection to determine whether damage is present in the structure. The uncertainty metrics generated by this network are then used in a Bayes risk framework to design an optimal damage detector given cost and risk considerations. The approach is demonstrated on a computational example with simulated damage.

Najera-Flores, David [ATA Engineering, Inc.]↗

DOE OSTI2025

Optimal Transport as a Tool for Scientific Discovery in Radiation Biology

This report summarizes findings from research conducted for the “Exploration of the Poten tial for Artificial Intelligence and Machine Learning to Advance Low-Dose Radiation Biology Re search” (RadBio-AI) program, supported by the U.S. Department of Energy, Office of Science, Office of Biological and Environmental Research, under Awards KP1601011/FWP CC121 and KP1601017/FWP CC121. The research reported here was undertaken in an effort to assess the potential of optimal measure transport methods as components within the larger scope of a com putational framework envisioned to support research in the radiation biology domain. Within this effort, our interest centered on enabling a unified generic framework where probabilistic modeling, inference, and statistical learning can be carried out for a wide range of data distributions. As described next in Section 1 (and in more detail in our original publication), optimal measure transport offers the possibility of such unified approach.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Evaluation of normalization strategies for mass spectrometry-based multi-omics datasets

Introduction Data normalization is crucial for multi-omics integration, reducing systematic errors and maximizing the likelihood of discovering true biological variation. Most studies assess normalization for a single omics type or use datasets from separate experiments. Few address time-course data, where normalization might bias temporal differentiation. In this study, we compared common normalization methods and a machine learning approach, Systematical Error Removal using Random Forest (SERRF), using multi-omics datasets generated from the same experiment—even from the same cell lysate. Objectives To develop a straightforward process to assess normalization effects and identify the most robust methods across multi-omics datasets. Methods We analyzed metabolomics, lipidomics, and proteomics datasets from primary human cardiomyocytes and motor neurons exposed to acetylcholine-active compounds over time. Normalization effectiveness was evaluated based on improvement in QC features consistency and observing the change in treatment and time-related variance. Results Probabilistic Quotient Normalization (PQN) and Locally Estimated Scatterplot Smoothing (LOESS) QC were identified as optimal for metabolomics and lipidomics, while PQN, Median, and LOESS normalization excelled for proteomics. These methods consistently enhanced QC feature consistency in metabolomics and lipidomics, and preserved time-related variance or treatment-related variance in proteomics, demonstrating their effectiveness and robustness. SERRF normalization, applied only to metabolomics in this study, outperformed other methods in some datasets but inadvertently masked treatment-related variance in others. Conclusion Our evaluation identified PQN and LoessQC as the top methods for metabolomics and lipidomics, and PQN, Median, and Loess normalization for proteomics, in multi-omics integration in a temporal study.

60 APPLIED LIFE SCIENCES↗