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DOE OSTI2025

Unraveling fundamental mechanisms of silicon nitride crystallization in microelectronics manufacturing

This research project investigates the fundamental mechanisms of silicon nitride (SiN) crystallization, aiming to enhance the understanding of this critical material in microelectronics manufacturing. Through a collaborative effort between Sandia National Laboratories, the University of Tennessee, and the University of Florida, we developed a comprehensive framework that integrates experimental techniques, atomistic modeling, meso-scale simulations, and an integrated multi-scale model to capture this physical phenomenon on multiple time and length scales . The project developed a new machine learning based atomistic potential and utilized advanced phase field modeling to capture the complexities of polycrystalline growth and the influence of mechanical stresses on crystallization dynamics. By employing a grain tracker algorithm, the meso-scale model effectively identified and tracked individual crystal grains, enabling the simulation of anisotropic growth behaviors reflective of SiN’s physical properties. The integration of atomistic simulations with meso-scale modeling created a powerful multi-scale framework that validated atomistic inputs and enhanced predictive accuracy for crystallization dynamics at larger scales, validated experimentally. This adaptable modeling capability not only accelerates development times by informing manufacturing processes but also serves as a valuable starting point for understanding crystallization physics in similar materials. The insights gained from this research unlock new opportunities for the development of advanced materials tailored for future microelectronics and photonics applications. Overall, this project represents a significant advancement in understanding of fundamental physics of SiN and establishes a foundation for future research in material science, bridging the gap between atomic-level phenomena and macroscopic material behaviors for practical applications.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Artificial Intelligence in Nuclear Safeguards; Evaluating Safeguards and Security Risks and Benefits for Advanced and Small Modular Reactor Deployments

Rapidly growing interest in advanced and small modular reactor (A/SMR) technologies presents challenges as well as opportunities for implementing international safeguards and security. A/SMR deployments are expected to be more numerous, more geographically dispersed, and more varied in their designs, placing new demands on the data systems and analytical tools used to support oversight (Alberti et al., 2023; Canadian Nuclear Safety Commission et al., 2024). Because of this variability, the importance and reliance on data systems for A/SMR deployments is expected to be higher than for previous reactor generations. Artificial Intelligence and Machine Learning (AI/ML) offer potential capabilities to address the high variability inherent in A/SMR technology. The beneficiaries of AI-assisted tools include facility operators, government regulators, IAEA inspectors, and A/SMR vendors. This report analyzes how AI/ML-assisted technologies can strengthen the implementation of IAEA safeguards and security measures. It also identifies AI-assisted tools to strengthen operator, facility, and regulator knowledge management practices and examines the potential risks AI/ML-based tools may introduce to IAEA safeguards and security efforts. It concludes with a set of hypothetical, standards-style requirements for AI/ML systems used in safeguards contexts, grounded in an inspector-centric view of system verification. Despite the potential benefits of AI/ML systems, understanding potential intentional and unintentional failure modes is critical for ensuring adequate protection of nuclear materials and facilities. Unique features of A/SMRs including sealed cores, remote and novel paradigms of operation, off-site reactor fabrication, novel fuel forms, and varied refueling requirements, introduce challenges for traditional safeguards technological approaches (Pensado et al., 2024; Federation of American Scientists, 2025). AI/ML systems deployed to address these challenges may introduce new risks requiring systematic evaluation rooted in both AI-specific risk frameworks, such as the NIST AI Risk Management Framework (NIST AI RMF), and established cyber risk management standards such as NIST SP 800-30 (National Institute of Standards and Technology [NIST], 2023; NIST, 2012).

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2026

Anomaly Detection in the SBND Experiment Based on Graph Neural Networks

Traditional anomaly detection in SBND experiments require data reconstruction and manual supervision, and thus has the drawbacks of long detection time, being labour intensive and incapable of predicting potential future anomalies. Machine learning models, especially autoencoders, have been widely applied in anomaly detection, and developing an autoencoder for anomaly detection in SBND experiment is going to tremendously improve the efficiency and accuracy of the experiment. The autoencoder has the advantage of automation, efficiency, and can be used to predict future anomalies in the SBND experiment.

Fu, Jiayu [U. Chicago (main)]↗

DOE OSTI2024

Strangers in a foreign land: ‘Yeastizing’ plant enzymes

Abstract Expressing plant metabolic pathways in microbial platforms is an efficient, cost‐effective solution for producing many desired plant compounds. As eukaryotic organisms, yeasts are often the preferred platform. However, expression of plant enzymes in a yeast frequently leads to failure because the enzymes are poorly adapted to the foreign yeast cellular environment. Here, we first summarize the current engineering approaches for optimizing performance of plant enzymes in yeast. A critical limitation of these approaches is that they are labour‐intensive and must be customized for each individual enzyme, which significantly hinders the establishment of plant pathways in cellular factories. In response to this challenge, we propose the development of a cost‐effective computational pipeline to redesign plant enzymes for better adaptation to the yeast cellular milieu. This proposition is underpinned by compelling evidence that plant and yeast enzymes exhibit distinct sequence features that are generalizable across enzyme families. Consequently, we introduce a data‐driven machine learning framework designed to extract ‘yeastizing’ rules from natural protein sequence variations, which can be broadly applied to all enzymes. Additionally, we discuss the potential to integrate the machine learning model into a full design‐build‐test cycle.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2019

Accelerating materials science with high-throughput computations and machine learning

With unprecedented amounts of materials data generated from experiments as well as high-throughput density functional theory calculations, machine learning techniques has the potential to greatly accelerate materials discovery and design. In this report we review our efforts in the Materials Virtual Lab to integrate software automation, data generation and curation and machine learning to (i) design and optimize technological materials for energy storage, energy efficiency and high-temperature alloys; (ii) develop scalable quantum-accurate models, and (iii) enhance the speed and accuracy in interpreting characterization spectra.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Understanding Adsorption and Reactions at Aqueous Oxide Interfaces with Neural Network Potential Molecular Dynamics

Chemical processes at metal oxide−water interfaces are of central importance in geochemistry, biology, and energy technologies. A better understanding of these processes would allow us to make a significant step toward optimizing and controlling them, which could in turn lead to broader impacts. Computational modeling is indispensable to accomplishing this task because complexity and disorder often make it difficult to extract atomistic information from experiments. Balancing computational cost and accuracy, simulation schemes based on efficient machine learning representations of the potential energy surface (PES) predicted by ab initio calculations have become increasingly popular over the past decade. In particular, several studies have demonstrated the ability of machine learning models to accurately reproduce the complex ab initio PESs of aqueous oxide interfaces, allowing simulations of systems and processes that are not accessible with ab initio methods. In this Account, we review our recent efforts to understand adsorption processes and reactions at aqueous oxide interfaces using deep potential molecular dynamics (DPMD), a simulation scheme employing deep neural networks (DNNs), which has proven to be quite successful in accurately describing many different systems in the condensed phase. After summarizing the DPMD methodology, we first review our work on the acid−base chemistry of oxide surfaces in contact with water, a fundamental characteristic that controls proton transfer and surface charge at the interface. We focus on the aqueous interface of rutile IrO 2 , an oxide material thus far considered the best catalyst for the oxygen evolution reaction (OER). We show that this interface is characterized by a large fraction of dissociated water and a strong Brønsted acidity of the surface sites, in good agreement with the experimentally measured value of the point of zero proton charge. In our second example, we investigate how the adsorption of organic species from ambient air or water affects the structure and wettability of the aqueous interfaces of TiO 2 , a prototypical photocatalytic material. This is a question that is relevant to understanding the UV-induced hydrophilicity of TiO 2 surfaces, a property at the basis of self-cleaning windows and related applications. Specifically focusing on formic and acetic acids, the two most common atmospheric organic acids, our simulations reveal that these acids control the wettability of TiO 2 largely through acid−base chemistry at the interface rather than chemisorption on the oxide surface, a finding that could help improve the design of self-cleaning surfaces and photocatalytic devices. Finally, we review our recent study of methanol at TiO 2 −water interfaces, a system whose interest is largely motivated by the role of methanol in enhancing photocatalytic hydrogen evolution on TiO 2 . Our simulations provide mechanistic insights into the coupled roles of the organic adsorbate and water at the TiO 2 interface, with implications for how methanol enhances the activity of H 2 evolution.

adsorption↗

DOE OSTI2022

Scientific machine learning benchmarks

Deep learning has transformed the use of machine learning technologies for the analysis of large experimental datasets. In science, such datasets are typically generated by large-scale experimental facilities, and machine learning focuses on the identification of patterns, trends and anomalies to extract meaningful scientific insights from the data. In upcoming experimental facilities, such as the Extreme Photonics Application Centre (EPAC) in the UK or the international Square Kilometre Array (SKA), the rate of data generation and the scale of data volumes will increasingly require the use of more automated data analysis. Furthermore, at present, identifying the most appropriate machine learning algorithm for the analysis of any given scientific dataset is a challenge due to the potential applicability of many different machine learning frameworks, computer architectures and machine learning models. Historically, for modelling and simulation on high-performance computing systems, these issues have been addressed through benchmarking computer applications, algorithms and architectures. Extending such a benchmarking approach and identifying metrics for the application of machine learning methods to open, curated scientific datasets is a new challenge for both scientists and computer scientists. Here, we introduce the concept of machine learning benchmarks for science and review existing approaches. As an example, we describe the SciMLBench suite of scientific machine learning benchmarks.

42 ENGINEERING↗

DOE OSTI2018

Machine learning for energy-water nexus: challenges and opportunities

Modeling the interactions of water and energy systems is important to the enforcement of infrastructure security and system sustainability. To this end, recent technological advancement has allowed the production of large volumes of data associated with functioning of these sectors. We are beginning to see that statistical and machine learning techniques can help elucidate characteristic patterns across these systems from water availability, transport, and use to energy generation, fuel supply, and customer demand, and in the interdependencies among these systems that can leave these systems vulnerable to cascading impacts from single disruptions. In this paper, we discuss ways in which data and machine learning can be applied to the challenges facing the energy-water nexus along with the potential issues associated with the machine learning techniques themselves. We then survey machine learning techniques that have found application to date in energy-water nexus problems. We conclude by outlining future research directions and opportunities for collaboration among the energy-water nexus and machine learning communities that can lead to mutual synergistic advantage.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2019

Property Prediction of Organic Donor Molecules for Photovoltaic Applications Using Extremely Randomized Trees

Organic solar cells are an inexpensive, flexible alternative to traditional silicon-based solar cells but disadvantaged by low power conversion efficiency due to empirical design and complex manufacturing processes. This process can be accelerated by generating a comprehensive set of potential candidates. However, this would require a laborious trial and error method of modeling all possible polymer configurations. A machine learning model has the potential to accelerate the process of screening potential donor candidates by associating structural features of the compound using molecular fingerprints with their highest occupied molecular orbital energies. In this paper, extremely randomized tree learning models are employed for the prediction of HOMO values for donor compounds, and a web application is developed. Finally, the proposed models outperform neural networks trained on molecular fingerprints as well as SMILES, as well as other state-of-the-art architectures such as Chemception and Molecular Graph Convolution on two datasets of varying sizes.

42 ENGINEERING↗

DOE OSTI2024

Interpretable Machine Learning Models for Practical Antimonate Electrocatalyst Performance

Computationally predicting the performance of catalysts under reaction conditions is a challenging task due to the complexity of catalytic surfaces and their evolution in situ, different reaction paths, and the presence of solid-liquid interfaces in the case of electrochemistry. We demonstrate here how relatively simple machine learning models can be found that enable prediction of experimentally observed onset potentials. Inputs to our model are comprised of data from the oxygen reduction reaction on non-precious transition-metal antimony oxide nanoparticulate catalysts with a combination of experimental conditions and computationally affordable bulk atomic and electronic structural descriptors from density functional theory simulations. From human-interpretable genetic programming models, we identify key experimental descriptors and key supplemental bulk electronic and atomic structural descriptors that govern trends in onset potentials for these oxides and deduce how these descriptors should be tuned to increase onset potentials. Here, we finally validate these machine learning predictions by experimentally confirming that scandium as a dopant in nickel antimony oxide leads to a desired onset potential increase. Macroscopic experimental factors are found to be crucially important descriptors to be considered for models of catalytic performance, highlighting the important role machine learning can play here even in the presence of small datasets.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Machine Learning Reveals Memory of the Parent Phases in Ferroelectric Relaxors Ba(Ti$_{1-x}$,Zr x )O 3

Machine learning has been establishing its potential in multiple areas of condensed matter physics and materials science. Here, in this work, an unsupervised machine learning workflow is developed and used within a framework of first-principles-based atomistic simulations to investigate phases, phase transitions, and their structural origins in ferroelectric relaxors, Ba(Ti 1-x ,Zr x )O 3 . The applicability of the workflow is first demonstrated to identify phases and phase transitions in the parent compound, a prototypical ferroelectric BaTiO 3 . Then the workflow is applied for Ba(Ti 1-x ,Zrx)O 3 with x ≤ 0.25 to reveal i) that some of the compounds bear a subtle memory of BaTiO 3 phases beyond the point of the pinched phase transition, which could contribute to their enhanced electromechanical response; ii) the existence of peculiar phases with delocalized precursors of nanodomains—likely candidates for the controversial polar nanoregions; and iii) nanodomain phases for the largest concentrations of x.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Solving the Orszag–Tang vortex magnetohydrodynamics problem with physics-constrained convolutional neural networks

We study the 2D Orszag–Tang vortex magnetohydrodynamics (MHD) problem through the use of physics-constrained convolutional neural networks (PCNNs) for forecasting the density, ρ, and the magnetic field, B, as well as the prediction of B given the velocity field v of the fluid. In addition to translation equivariance from the convolutional architecture, other physics constraints were embedded: absence of magnetic monopoles, non-negativity of ρ, use of only relevant variables, and the periodic boundary conditions of the problem. The use of only relevant variables and the hard constraint of non-negative ρ were found to facilitate learning greatly. The divergenceless condition ∇·B=0 was implemented as a hard constraint up to machine precision through the use of a magnetic potential to define B=∇×A. Residual networks and data augmentation were also used to improve performance. This allowed for some of the residual models to function as surrogate models and provide reasonably accurate simulations. For the prediction task, the PCNNs were evaluated against a physics-informed neural network, which had the ideal MHD induction equation as a soft constraint. Several models were able to generate highly accurate fields, which are visually almost indistinguishable and have low mean squared error. Only methods with built-in hard constraints produced physical fields with ∇·B=0. The use of PCNNs for MHD has the potential to produce physically consistent real-time simulations to serve as virtual diagnostics in cases where inferences must be made with limited observables.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

Machine learning for accuracy in density functional approximations

Machine learning techniques have found their way into computational chemistry as indispensable tools to accelerate atomistic simulations and materials design. In addition, machine learning approaches hold the potential to boost the predictive power of computationally efficient electronic structure methods, such as density functional theory, to chemical accuracy and to correct for fundamental errors in density functional approaches. In this paper, recent progress in applying machine learning to improve the accuracy of density functional and related approximations is reviewed. Promises and challenges in devising machine learning models transferable between different chemistries and materials classes are discussed with the help of examples applying promising models to systems far outside their training sets.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Machine learning of factors for improving oyster hatchery production

Oyster aquaculture and restoration in the Chesapeake Bay are vital, yet hatcheries frequently struggle with inconsistent larval growth and sudden mass mortality events. Unpredictable disruptions in larval production cause large economic losses, represent a perceived risk to growers, and impede industry expansion. To better understand associations between production yield and its potential predictors, we applied machine learning (random forest, and neural network) and statistical (generalized additive model) models to a comprehensive dataset of environmental, water quality, and operational parameters from a Maryland oyster hatchery, aiming to identify key yield predictors and develop a robust forecasting tool. We used recursive Boruta algorithm for variable selection, pinpointing critical predictors, and employed cross-validation to fine-tune model settings. Shapley value analysis offered crucial insights into model interpretations, highlighting week number, Normalized Difference Vegetation Index, salinity, turbidity, and fecundity as primary drivers of yield variability. For low-yield cases, salinity-related variables were particularly important. Our findings provide an early warning system for potential production downturns, empowering hatchery operators to make data-driven decisions for optimizing water conditions, feeding schedules, and broodstock management. By boosting predictability and efficiency, this research directly supports economic stability of the oyster industry and ecological health of the Chesapeake Bay.

Vishwakarma, Srishti [Oak Ridge National Laborator↗

DOE OSTI2026

Resolving root causes of experiment discrepancies guided by machine learning

Abstract Scientists rely on accurate experimental data to explain nature and then harness this knowledge for applications addressing human needs. However, discrepancies between experiments of the same observable can impede scientific progress if one does not understand the underlying causes. Here, we developed a process that unravels data discrepancies by first using Bayesian machine learning to relate discrepancies to few of many, potentially biasing metadata features that encode experiment procedures. This machine learning output guides human experts to study discrepancy causes by simulating suspicious aspects of historical experiments or designing modern ones to address open questions. The study findings then lead to rejecting or correcting historical data on firm scientific bases. This process is demonstrated for the energy spectrum of neutrons emitted promptly (<1 ns) after fission of 252 Cf, a trusted nuclear physics Standard. It reduces the spread in experimental 252 Cf spectra by up to a factor of 6.

Neudecker, D. (ORCID:0000000339200627)↗

DOE OSTI2021

A deep learning interatomic potential developed for atomistic simulation of carbon materials

Interatomic potentials based on neural-network machine learning method have attracted considerable attention in recent years owing to their outstanding ability to balance the accuracy and efficiency in atomistic simulations. In this work, a neural-network potential (NNP) for carbon is generated to simulate the structural properties of various carbon structures. The potential is trained using a database consisting of crystalline and liquid structures obtained by the first-principles density functional theory (DFT) calculations. The developed potential accurately predicts the energies and forces in crystalline and liquid carbon structures, the energetic stability of defected graphene, and the structures of amorphous carbon as the function of density. As a result, the excellent accuracy and transferability of the NNP provide a promising tool for accurate atomistic simulations of various carbon materials with faster speed and much lower cost.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Active learning of uniformly accurate interatomic potentials for materials simulation

An active learning procedure called deep potential generator (DP-GEN) is proposed for the construction of accurate and transferable machine learning-based models of the potential energy surface (PES) for the molecular modeling of materials. This procedure consists of three main components: exploration, generation of accurate reference data, and training. Application to the sample systems of Al, Mg, and Al-Mg alloys demonstrates that DP-GEN can produce uniformly accurate PES models with a minimal number of reference data.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Error mitigation in variational quantum eigensolvers using tailored probabilistic machine learning

Quantum computing technology has the potential to revolutionize the simulation of materials and molecules in the near future. A primary challenge in achieving near-term quantum advantage is effectively mitigating the noise effects inherent in current quantum processing units (QPUs). This challenge is also decisive in the context of quantum-classical hybrid schemes employing variational quantum eigensolvers (VQEs) that have attracted significant interest in recent years. In this paper, we present a method that employs parametric Gaussian process regression (GPR) within an active learning framework to mitigate noise in quantum computations, focusing on VQEs. Our approach, grounded in probabilistic machine learning, exploits a custom prior based on the VQE ansatz to capture the underlying correlations between VQE outputs for different variational parameters, thereby enhancing both accuracy and efficiency. We demonstrate the effectiveness of our method on a two-site Anderson impurity model and a eight-site Heisenberg model, using the IBM open-source quantum computing framework, Qiskit, showcasing substantial improvements in the accuracy of VQE outputs while reducing the number of direct QPU energy evaluations. This paper contributes to the ongoing efforts in quantum-error mitigation and optimization, bringing us a step closer to realizing the potential of quantum computing in quantum matter simulations. Published by the American Physical Society 2024

97 MATHEMATICS AND COMPUTING↗