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DOE OSTI2025

Photon counting with intensified charge coupled device (ICCD) – I. In-depth detector characterization

While the adsorption properties of transition metal catalysts have been widely studied, leading to the discovery of various scaling relations, descriptors of catalytic activity, and well-established computational models, a similar understanding of semiconductor catalysts has not yet been achieved. In this work, we present a high-throughput density functional theory investigation into the adsorption properties of 5 oxides of interest to the photocatalytic CO 2 reduction reaction: TiO 2 (rutile and anatase), SrTiO 3 , NaTaO 3 , and CeO 2 . Using a systematic approach, we exhaustively identify unique surfaces and construct adsorption structures to undergo geometry optimizations. We then perform a data-driven analysis, which reveals the presence of weak adsorption energy scaling relations, the propensity of adsorbates of interest to interact with oxygen surface sites, and the importance of slab deformation upon adsorption. Our findings are presented in the context of experimental observations and in comparison to previously studied classes of catalysts, such as pure metals and tellurium-containing semiconductors, and reinforce the need for a comprehensive approach to the study of site-specific surface phenomena on semiconductors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Adaptive, Active Learning, and Multifidelity Monte Carlo Methods in the MOOSE Stochastic Tools Module

MOOSE is an open-source computational platform for constructing multi-physics models and executing them in a massively parallel fashion. It has a stochastic tools module (STM) for forward/inverse uncertainty quantification (UQ) and surrogate modeling. This presentation details some recent developments to the STM with respect to the implementation of adaptive, active learning, and multifidelity Monte Carlo methods for forward UQ of computational models. Specifically, the adaptive Monte Carlo methods include Markov Chain Monte Carlo (MCMC)-driven algorithms like adaptive importance sampling and parallelized subset simulation for statistical QoI estimation, rare events analysis, and stochastic gradient-free optimization. The active learning methods include Gaussian Process (GP) surrogates and their training via Adam optimization, design of acquisition functions, and integration with samplers like Monte Carlo, adaptive importance, and parallelized subset simulation. These active learning methods are also designed to work in a batch mode, wherein, the required calls to the full computational model are executed in parallel whenever a user-specified batch size is met. The multifidelity methods in STM are broadly divided into two categories: hierarchical, where a defined hierarchy exists among the low-fidelity models, and peer, where all the low-fidelity models are treated equally. A GP surrogate is used to learn the differences between the low- and high-fidelity models in both multifidelity categories, and acquisition functions from the active learning classes are used to decide whether to rely on a low-fidelity model or call the expensive high-fidelity model. Alongside the software description and usage, applications are also presented to nuclear engineering computational models including a TRISO nuclear fuel particle, a reactor pressure vessel, and a heat-pipe microreactor.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

On-the-fly closed-loop materials discovery via Bayesian active learning

Active learning—the field of machine learning (ML) dedicated to optimal experiment design—has played a part in science as far back as the 18th century when Laplace used it to guide his discovery of celestial mechanics. In this work, we focus a closed-loop, active learning-driven autonomous system on another major challenge, the discovery of advanced materials against the exceedingly complex synthesis-processes-structure-property landscape. We demonstrate an autonomous materials discovery methodology for functional inorganic compounds which allow scientists to fail smarter, learn faster, and spend less resources in their studies, while simultaneously improving trust in scientific results and machine learning tools. This robot science enables science-over-the-network, reducing the economic impact of scientists being physically separated from their labs. The real-time closed-loop, autonomous system for materials exploration and optimization (CAMEO) is implemented at the synchrotron beamline to accelerate the interconnected tasks of phase mapping and property optimization, with each cycle taking seconds to minutes. We also demonstrate an embodiment of human-machine interaction, where human-in-the-loop is called to play a contributing role within each cycle. This work has resulted in the discovery of a novel epitaxial nanocomposite phase-change memory material.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Tailoring Molecular Space to Navigate Phase Complexity in Cs-Based Quasi-2D Perovskites via Gated-Gaussian-Driven High-Throughput Discovery

Cesium-based quasi-2D halide perovskites (HPs) offer promising functionalities and low-temperature manufacturability, suited to stable tandem photovoltaics. However, the chemical interplays between the molecular spacers and the inorganic building blocks during crystallization cause substantial phase complexities in the resulting matrices. To successfully optimize and implement the quasi-2D HP functionalities, a systematic understanding of spacer chemistry, along with the seamless navigation of the inherently discrete molecular space, is necessary. Herein, by utilizing high-throughput automated experimentation, the phase complexities in the molecular space of quasi-2D HPs are explored, thus identifying the chemical roles of the spacer cations on the synthesis and functionalities of the complex materials. Furthermore, a novel active machine learning algorithm leveraging a two-stage decision-making process, called gated Gaussian process Bayesian optimization is introduced, to navigate the discrete ternary chemical space defined with two distinctive spacer molecules. Through simultaneous optimization of photoluminescence intensity and stability that “tailors” the chemistry in the molecular space, a ternary-compositional quasi-2D HP film realizing excellent optoelectronic functionalities is demonstrated. Finally, this work not only provides a pathway for the rational and bespoke design of complex HP materials but also sets the stage for accelerated materials discovery in other multifunctional systems.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Spatial Graph Attention and Curiosity-driven Policy for Antiviral Drug Discovery

We developed Distilled Graph Attention Policy Networks (DGAPNs), a curiosity-driven reinforcement learning model to generate novel graph-structured chemical representations that optimize user-defined objectives by efficiently navigating a physically constrained domain. The framework is examined on the task of generating molecules that are designed to bind, noncovalently, to functional sites of SARS-CoV-2 proteins. We present a spatial Graph Attention Network (sGAT) that leverages self-attention over both node and edge attributes as well as encoding spatial structure -- this capability is of considerable interest in areas such as molecular and synthetic biology and drug discovery. An attentional policy network is then introduced to learn decision rules for a dynamic, fragment-based chemical environment, and state-of-the-art policy gradient techniques are employed to train the network with enhanced stability. Exploration is efficiently encouraged by incorporating innovation reward bonuses learned and proposed by random network distillation. In experiments, our framework achieved outstanding results compared to state-of-the-art algorithms, while increasing the diversity of proposed molecules and reducing the complexity of paths to chemical synthesis.

Wu, Yulun↗

DOE OSTI2024

Unsupervised learning for equitable DER control

Not Available

Yuan, Zhenyi (ORCID:0000000151133020)↗

DOE OSTI2020

Principal factors in performance of indirect-drive laser fusion experiments

Progress in inertial confinement fusion depends on the accurate interpretation of experiments that are complex and difficult to explain with simulations. Results could depend on small changes in the laser pulse or target or physics that are not fully understood or characterized. In this paper we discuss an x-ray-driven platform with fewer sources of degradation, and find the fusion yield can be described as a physically motivated function of laser energy, target scale, and implosion symmetry. Furthermore, this platform and analysis could enable a more experimental approach to the study and optimization of implosion physics.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2020

Role of diversity-generating retroelements for regulatory pathway tuning in cyanobacteria

Abstract Background Cyanobacteria maintain extensive repertoires of regulatory genes that are vital for adaptation to environmental stress. Some cyanobacterial genomes have been noted to encode diversity-generating retroelements (DGRs), which promote protein hypervariation through localized retrohoming and codon rewriting in target genes. Past research has shown DGRs to mainly diversify proteins involved in cell-cell attachment or viral-host attachment within viral, bacterial, and archaeal lineages. However, these elements may be critical in driving variation for proteins involved in other core cellular processes. Results Members of 31 cyanobacterial genera encode at least one DGR, and together, their retroelements form a monophyletic clade of closely-related reverse transcriptases. This class of retroelements diversifies target proteins with unique domain architectures: modular ligand-binding domains often paired with a second domain that is linked to signal response or regulation. Comparative analysis indicates recent intragenomic duplication of DGR targets as paralogs, but also apparent intergenomic exchange of DGR components. The prevalence of DGRs and the paralogs of their targets is disproportionately high among colonial and filamentous strains of cyanobacteria. Conclusion We find that colonial and filamentous cyanobacteria have recruited DGRs to optimize a ligand-binding module for apparent function in signal response or regulation. These represent a unique class of hypervariable proteins, which might offer cyanobacteria a form of plasticity to adapt to environmental stress. This analysis supports the hypothesis that DGR-driven mutation modulates signaling and regulatory networks in cyanobacteria, suggestive of a new framework for the utility of localized genetic hypervariation.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2021

Spatial Graph Attention and Curiosity-driven Policy for Antiviral Drug Discovery

We developed Distilled Graph Attention Policy Networks (DGAPNs), a curiosity-driven reinforcement learning model to generate novel graph-structured chemical representations that optimize user-defined objectives by efficiently navigating a physically constrained domain. Here, the framework is examined on the task of generating molecules that are designed to bind, noncovalently, to functional sites of SARS-CoV-2 proteins. We present a spatial Graph Attention Network (sGAT) that leverages self-attention over both node and edge attributes as well as encoding spatial structure -- this capability is of considerable interest in areas such as molecular and synthetic biology and drug discovery. An attentional policy network is then introduced to learn decision rules for a dynamic, fragment-based chemical environment, and state-of-the-art policy gradient techniques are employed to train the network with enhanced stability. Exploration is efficiently encouraged by incorporating innovation reward bonuses learned and proposed by random network distillation. In experiments, our framework achieved outstanding results compared to state-of-the-art algorithms, while increasing the diversity of proposed molecules and reducing the complexity of paths to chemical synthesis.

Wu, Yulun↗

DOE OSTI2024

Unsupervised Learning for Equitable DER Control: Preprint

In the context of managing distributed energy resources (DERs) within distribution networks (DNs), this work focuses on the task of developing local controllers. We propose an unsupervised learning framework to train functions that can closely approximate optimal power flow (OPF) solutions. The primary aim is to establish specific conditions under which these learned functions can collectively guide the network towards desired configurations asymptotically, leveraging an incremental control approach. The flexibility of the proposed methodology allows to integrate fairness-driven components into the cost function associated with the OPF problem. This addition seeks to mitigate power curtailment disparities among DERs, thereby promoting equitable power injections across the network. To demonstrate the effectiveness of the proposed approach, power flow simulations are conducted using the IEEE 37-bus feeder. The findings not only showcase the guaranteed system stability but also underscore its improved overall performance.

asymptotic stability↗

DOE OSTI2023

Coordination Stoichiometry Effects on the Binding Hierarchy of Histamine and Imidazole–M 2+ Complexes

Histidine–M 2+ coordination bonds are a recognized bond motif in biogenic materials with high hardness and extensibility, which has led to growing interest in their use in soft materials for mechanical function. However, the effect of different metal ions on the stability of the coordination complex remains poorly understood, complicating their implementation in metal-coordinated polymer materials. Herein, rheology experiments and density functional theory calculations are used to characterize the stability of coordination complexes and establish the binding hierarchy of histamine and imidazole with Ni 2+ , Cu 2+ , and Zn 2+ . It is found that the binding hierarchy is driven by the specific affinity of the metal ions to different coordination states, which can be macroscopically tuned by changing the metal-to-ligand stoichiometry of the metal-coordinated network. These findings facilitate the rational selection of metal ions for optimizing the mechanical properties of metal-coordinated materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Systematic computational study of oxide adsorption properties for applications in photocatalytic CO 2 reduction

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Multi-objective Bayesian optimization of ferroelectric materials with interfacial control for memory and energy storage applications

Optimization of materials’ performance for specific applications often requires balancing multiple aspects of materials’ functionality. Even for the cases where a generative physical model of material behavior is known and reliable, this often requires search over multidimensional function space to identify low-dimensional manifold corresponding to the required Pareto front. In this work, we introduce the multi-objective Bayesian optimization (MOBO) workflow for the ferroelectric/antiferroelectric performance optimization for memory and energy storage applications based on the numerical solution of the Ginzburg–Landau equation with electrochemical or semiconducting boundary conditions. MOBO is a low computational cost optimization tool for expensive multi-objective functions, where we update posterior surrogate Gaussian process models from prior evaluations and then select future evaluations from maximizing an acquisition function. Using the parameters for a prototype bulk antiferroelectric (PbZrO 3 ), we first develop a physics-driven decision tree of target functions from the loop structures. We further develop a physics-driven MOBO architecture to explore multidimensional parameter space and build Pareto-frontiers by maximizing two target functions jointly—energy storage and loss. This approach allows for rapid initial materials and device parameter selection for a given application and can be further expanded toward the active experiment setting. The associated notebooks provide both the tutorial on MOBO and allow us to reproduce the reported analyses and apply them to other systems (https://github.com/arpanbiswas52/MOBO_AFI_Supplements).

36 MATERIALS SCIENCE↗

DOE OSTI2024

ML based control systems for nuclear physics experiments

The Experimental Physics Software and Computing Infrastructure (EPSCI) group at Jefferson Lab is leading the use of machine learning (ML) to enhance control systems in nuclear physics experiments. Collaborating closely with domain experts and data scientists, we have developed an ML-based control system that uses a Gaussian process to dynamically adjust the high voltage of the GlueX Central Drift Chamber. This results in stable detector performance by adapting to environmental changes, thereby reducing the offline calibration effort. Furthermore, we are developing ML-driven systems for optimizing the polarization of photon beams and polarized cryotargets. These systems will maintain the optimal microwave frequency in cryogenic targets and make real-time adjustments to diamond radiators for polarized photon sources, tasks traditionally handled by human operators. By automating these functions, we aim to optimize the polarization, reduce downtime, and minimize human error. This talk will highlight the development of reliable ML-based control systems and the policies to ensure they are both effective and trustworthy.

Jeske, Torri↗

DOE OSTI2025

Technical Assessment of the Application of Digital Twin and Prognostic Tools for Condition Monitoring

This report was prepared for the U.S. Nuclear Regulatory Commission (NRC) to present use cases of the application of advanced technologies toward meeting the current and future regulatory requirements for maintenance and condition monitoring of structures, systems, and components (SSCs). The advanced technologies considered in this work, collectively referred to as digital twin (DT) technologies, are advanced sensors and instrumentation, data analytics, machine learning and artificial intelligence (ML/AI), and physics-based models. The report presents two use cases of reactor coolant pumps (RCPs) and heat pipes in nuclear power plants (NPPs) with technical and regulatory considerations and opportunities in using advanced technologies for conditional monitoring. Key findings from the exploration of these considerations are as follows: - Uncertainties in sensor data and model predictions must be rigorously addressed through validation and verification processes - Regulatory compliance is paramount, necessitating data driven models to be developed in line with existing codes and standards, as well as considering potential future guidelines for advanced reactors - Explainability and transparency in ML/AI models are essential for developing operator trust and regulatory review, including methods that enhance the interpretability of complex data-driven predictions - Condition monitoring programs must be evaluated for their effectiveness in reducing maintenance-preventable function failures (MPFF) and aligning with plant performance criteria - The deployment of advanced technologies for condition monitoring could lead to a transition from periodic to continuous monitoring, thereby optimizing maintenance schedules - Collaborative efforts between industry stakeholders, regulatory bodies, and technology developers are crucial for the successful adoption of advanced technologies for condition monitoring systems in nuclear facilities In summary, the introduction of advanced technologies into condition monitoring programs represents a significant leap forward in the domain of NPP maintenance. By harnessing the capabilities of advanced sensors, data analytics, and ML/AI, NPP operators can transition from a time-based to a condition-based maintenance approach. This shift can potentially enhance the reliability and safety of critical plant components while optimizing maintenance efforts and minimizing unnecessary outages. The NRC is continuing to explore the regulatory aspects of advanced technologies as part of inservice inspection and inservice testing (ISI and IST) programs by pursuing additional research in this technical area.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2026

Active Learning‐Driven Inkless Additive Nanomanufacturing for Printed Electronics

Inkless additive nanomanufacturing for printed electronics promises broad material and substrate versatility, yet the high-dimensional print parameter space makes tuning print parameters time-intensive. We present a Bayesian optimization study that constructs a digital twin from printed-silver data to benchmark surrogate models, acquisition functions, and batch sizes head-to-head to achieve user-specified target resistance. Tested surrogate models included Gaussian process, random forest, and Bayesian neural network surrogates with expected improvement and confidence bound acquisition functions. In total, we evaluate 48 unique model configurations alongside a random sampling baseline for comparison. For printed silver, the Bayesian neural network with a batch size of one achieved the lowest average cumulative regret, approximately four times more efficient on average than random sampling. To balance performance and substrate space, a random forest model with expected improvement and a batch size of four was chosen as the model for validation testing. Applying this chosen configuration to copper with an additional print parameter, the model achieved a resistance within 0.15 Ω of a 1 Ω target in fewer than 30 printed lines across five validation sets. Altogether, the workflow yields a tuned and validated model that efficiently guides experiments toward the target while simultaneously learning the parameter space.

Bevel, Colton [Auburn University, AL (United State↗

DOE OSTI2021

Resilience-based Recovery Scheduling of Transportation Network in Mixed Traffic Environment: A Deep-Ensemble-Assisted Active Learning Approach

Devising effective post-hazard recovery strategies is critical in enhancing the resilience of transportation networks (TNs). However, existing work does not consider the multiclass users’ travel behavior in network functionality quantification and the metaheuristic solution procedures often suffer from extensive computational burden due to the exploration need in large solution space and the expensive functionality quantification. Here, this study develops a bilevel decision-making framework for the resilience-based recovery scheduling of the TN in a mixed traffic environment with connected and autonomous vehicles (CAVs) and human-driven vehicles (HDVs). The lower level quantifies the TN's functionality over time considering different travel behavior of CAV and HDV users arisen from their different levels of information perception. The upper level presents a novel deep-ensemble-assisted active learning approach to balance optimization performance and computational cost. This framework can help decision makers better quantify the TN's functionality to support effective recovery scheduling of TN with different mixed traffic scenarios ranging from HDV-only to future CAV-dominant traffic. The optimization approach bears the potential to be extended to solving general large-scale network recovery scheduling problems effectively and efficiently. The proposed methodology is demonstrated using a real-world traffic network in Southern California under earthquake considering deterministic and stochastic repair durations.

42 ENGINEERING↗

DOE OSTI2026

APSO-enhanced algebraic derivative estimation approach for real-time traffic flow prediction on critical road sections during wildfire evacuation

In rapid-onset disaster scenarios such as wildfires, evacuation traffic often significantly deviates from historical patterns, rendering conventional data-driven forecasting methods less effective. To address this challenge, we propose an improved algebraic derivative estimation (ADE) incorporating particle swarm optimization (PSO) for real-time traffic flow prediction. Our approach dynamically adjusts the ADE prediction time window at each step by minimizing a cost function based on the mean and variance of accumulated forecasting errors within the window, thereby balancing bias and variability. We evaluate the method using traffic data from the January 2025 California wildfires, focusing on key road segments critical for large-scale evacuations. The results demonstrate that our approach surpasses established machine learning and deep learning models—XGBoost, LSTM, and GRU—in predictive accuracy and maintains high computational efficiency. Notably, the proposed method eliminates the need for offline model training. Moreover, rapid PSO-based tuning enables real-time deployment, which provides a crucial advantage in scenarios where evacuation timings and road closures change dynamically. In conclusion, these findings highlight the benefits of the PSO-enhanced ADE framework for emergency traffic management, where rapid, data-sparse forecasts are essential for effective evacuation planning.

Algebraic derivative estimation↗