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At least 343 records · Page 19

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DOE OSTI2025

Machine‐Learning‐Driven Exploration of Surface Reconstructions of Reduced Rutile TiO 2

Titanium dioxide (TiO 2 ) is widely used as a catalyst support due to its stability, tunable electronic properties, and surface oxygen vacancies, which are crucial for catalytic processes such as the reverse water-gas shift (RWGS) reaction. Reduced TiO 2 surfaces undergo complex surface reconstructions that endow unique properties but are computationally challenging to describe. In this study, we utilize machine-learning interatomic potentials (MLIPs) integrated with an active-learning workflow to efficiently explore reduced rutile TiO 2 surfaces. This approach enabled the prediction of a phase diagram as a function of oxygen chemical potential, revealing a variety of reconstructed phases, including a previously unreported subsurface shear plane structure. We further investigate the electronic properties of these surfaces and validate our results by comparing experimental and theoretical high-resolution transmission electron microscopy (HRTEM). Our findings provide new insights into how extreme surface reductions influence the structural and electronic properties of TiO 2 , with potential implications for catalyst design.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

End-to-end online performance data capture and analysis for scientific workflows

With the increased prevalence of employing workflows for scientific computing and a push towards exascale computing, it has become paramount that we are able to analyze characteristics of scientific applications to better understand their impact on the underlying infrastructure and vice-versa. Such analysis can help drive the design, development, and optimization of these next generation systems and solutions. Here, we present the architecture, integrated with existing well-established and newly developed tools, to collect online performance statistics of workflow executions from various, heterogeneous sources and publish them in a distributed database (Elasticsearch). Using this architecture, we are able to correlate online workflow performance data, with data from the underlying infrastructure, and present them in a useful and intuitive way via an online dashboard. We have validated our approach by executing two classes of real-world workflows, both under normal and anomalous conditions. The first is an I/O-intensive genome analysis workflow; the second, a CPU- and memory-intensive material science workflow. Based on the data collected in Elasticsearch, we are able to demonstrate that we can correctly identify anomalies that we injected. The resulting end-to-end data collection of workflow performance data is an important resource of training data for automated machine learning analysis.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

A Comparison of Infectious Disease Forecasting Methods across Locations, Diseases, and Time

Accurate infectious disease forecasting can inform efforts to prevent outbreaks and mitigate adverse impacts. This study compares the performance of statistical, machine learning (ML), and deep learning (DL) approaches in forecasting infectious disease incidences across different countries and time intervals. We forecasted three diverse diseases: campylobacteriosis, typhoid, and Q-fever, using a wide variety of features (n = 46) from public datasets, e.g., landscape, climate, and socioeconomic factors. We compared autoregressive statistical models to two tree-based ML models (extreme gradient boosted trees [XGB] and random forest [RF]) and two DL models (multi-layer perceptron and encoder–decoder model). The disease models were trained on data from seven different countries at the region-level between 2009–2017. Forecasting performance of all models was assessed using mean absolute error, root mean square error, and Poisson deviance across Australia, Israel, and the United States for the months of January through August of 2018. The overall model results were compared across diseases as well as various data splits, including country, regions with highest and lowest cases, and the forecasted months out (i.e., nowcasting, short-term, and long-term forecasting). Overall, the XGB models performed the best for all diseases and, in general, tree-based ML models performed the best when looking at data splits. There were a few instances where the statistical or DL models had minutely smaller error metrics for specific subsets of typhoid, which is a disease with very low case counts. Feature importance per disease was measured by using four tree-based ML models (i.e., XGB and RF with and without region name as a feature). The most important feature groups included previous case counts, region name, population counts and density, mortality causes of neonatal to under 5 years of age, sanitation factors, and elevation. This study demonstrates the power of ML approaches to incorporate a wide range of factors to forecast various diseases, regardless of location, more accurately than traditional statistical approaches.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2021

Machine Learning for Adaptive Model Refinement to Bridge Scales

This whitepaper is responsive to focal area (2) Predictive modeling through the use of AI techniques and AI-derived model components: the use of AI and other tools to design a prediction system comprising of a hierarchy of models (e.g., AI driven model/component/parameterization selection). Here we describe scale-aware ML models for adaptive model refinement that allow us to bridge the spatial and/or temporal scales in simulation models and observation data for capturing and predicting extreme water cycles.

58 GEOSCIENCES↗

DOE OSTI2026

Generative models on phase space

Deep generative models such as diffusion and flow matching are powerful machine learning tools capable of learning and sampling from high-dimensional distributions. They are particularly useful when the training data appears to be concentrated on a submanifold of the data embedding space. For high-energy physics data, consisting of collections of relativistic energy-momentum 4-vectors, this submanifold can enforce extremely strong physically-motivated priors, such as energy and momentum conservation. If these constraints are learned only approximately, rather than exactly, this can inhibit the interpretability and reliability of such generative models. To remedy this deficiency, we introduce generative models which are, by construction, confined at every step of their sampling trajectory to the manifold of massless N-particle Lorentz-invariant phase space in the center-of-momentum frame. In the case of diffusion models, the "pure noise" forward process endpoint corresponds to the uniform distribution on phase space, which provides a clear starting point from which to identify how correlations among the particles emerge during the reverse (de-noising) process. We demonstrate that our models are able to learn both few-particle and many-particle distributions with various singularity structures, paving the way for future interpretability studies using generative models trained on simulated jet data.

Bogorad, Zachary [Fermilab]↗

DOE OSTI2024

Envisioning U.S. Climate Predictions and Projections to Meet New Challenges

In the face of a changing climate, the understanding, predictions, and projections of natural and human systems are increasingly crucial to prepare and cope with extremes and cascading hazards, determine unexpected feedbacks and potential tipping points, inform long-term adaptation strategies, and guide mitigation approaches. Increasingly complex socio-economic systems require enhanced predictive information to support advanced practices. Such new predictive challenges drive the need to fully capitalize on ambitious scientific and technological opportunities. These include the unrealized potential for very high-resolution modeling of global-to-local Earth system processes across timescales, reduction of model biases, enhanced integration of human systems and the Earth Systems, better quantification of predictability and uncertainties; expedited science-to-service pathways, and co-production of actionable information with stakeholders. Enabling technological opportunities include exascale computing, advanced data storage, novel observations and powerful data analytics, including artificial intelligence and machine learning. Looking to generate community discussions on how to accelerate progress on U.S. climate predictions and projections, representatives of Federally-funded U.S. modeling groups outline here perspectives on a six-pillar national approach grounded in climate science that builds on the strengths of the U.S. modeling community and agency goals. This calls for an unprecedented level of coordination to capitalize on transformative opportunities, augmenting and complementing current modeling center capabilities and plans to support agency missions. Tangible outcomes include projections with horizontal spatial resolutions finer than 10 km, representing extremes and associated risks in greater detail, reduced model errors, better predictability estimates, and more customized projections to support next generation climate services.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2026

Quantifying mean, variability, and uncertainty in indoor radon exposure in Pennsylvania using random forest and quantile regression forest models

Radon is a naturally occurring radioactive gas that poses a serious health risk as the primary cause of lung cancer in non-smokers. Despite the well-known adverse association with health outcomes, current radon exposure assessments are limited to county-level or average-level estimates, which fail to capture regional variability. This study uses Machine Learning models, including Random Forest (RF) and Quantile Regression Forest (QRF), to estimate the indoor radon concentrations at the ZCTA (Zip code tabulation area)-level and characterize uncertainties in model estimates. Incorporating geological, meteorological, and building-specific data, the models aim to improve radon risk assessment by capturing mean exposure, variability, and extreme concentration levels. Processed radon test data (n = 718,111) were analyzed using average, variability, and quantile prediction methods. Models that estimate the average radon exposure at the ZCTA-level can yield promising model-fit results, but they do not capture the underlying variability of indoor radon exposure within a ZCTA. We utilize volatility analyses to identify characteristics indicative of high variability of indoor radon exposure. We also show that a QRF model can be used to estimate upper quantiles of residential radon exposure, thereby uncovering localized areas of elevated exposure that were not apparent in mean estimates. The results highlighted the need for a deep characterization of exposure risk and show that regions with moderate average exposure levels could still harbor extreme outliers with implications for evaluating health risks. Utilizing multiple radon exposure models allows for a deeper characterization of radon risk within a geographic area and can better identify high-risk areas. The results from this study provide a foundation for developing mitigation strategies and examining associations between radon exposure and health outcomes at fine scales. Future research should extend the geographic scope and incorporate additional environmental risk factors to establish a comprehensive framework for risk assessment.

Lee, Heechan [ORNL]↗

DOE OSTI2024

UNNT: A novel Utility for comparing Neural Net and Tree-based models

The use of deep learning (DL) is steadily gaining traction in scientific challenges such as cancer research. Advances in enhanced data generation, machine learning algorithms, and compute infrastructure have led to an acceleration in the use of deep learning in various domains of cancer research such as drug response problems. In our study, we explored tree-based models to improve the accuracy of a single drug response model and demonstrate that tree-based models such as XGBoost (eXtreme Gradient Boosting) have advantages over deep learning models, such as a convolutional neural network (CNN), for single drug response problems. However, comparing models is not a trivial task. To make training and comparing CNNs and XGBoost more accessible to users, we developed an open-source library called UNNT (A novel Utility for comparing Neural Net and Tree-based models). The case studies, in this manuscript, focus on cancer drug response datasets however the application can be used on datasets from other domains, such as chemistry.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2023

Department of Energy’s Atmospheric System Research (ASR) Program’s Workshop on the Future of Atmospheric Large Eddy Simulation (LES): Workshop Report

Large-eddy simulation (LES) is used as a tool to understand physical processes such as turbulence, aerosols, clouds, precipitation, radiation, the interactions among all these, and their interactions with the underlying surface. Over the next 10 years, LES will drive fundamental progress in open scientific questions in these areas as LES is increasingly used to gain understanding of complex interacting physical processes involving atmospheric turbulence. This growth will be driven both by scientific demand and the expansion of computational resources needed to conduct LES, and the form that the growth takes will largely be determined by how computational resources are leveraged for scientific gain. In particular, we suggest that computational resources are likely to be leveraged in two separate but not necessarily distinct ways. On one hand, growth in computational resources will allow LES to be made more routine, that is, performed more frequently, while on the other hand, the computational expense (measured in total floating point operations) afforded to individual LES will expand dramatically, allowing simulations to increase in both domain size and resolution as well as physical detail. Current U.S. Department of Energy (DOE) projects such as LES ARM Symbiotic Simulation and Observation Activity (LASSO) are leading the way in conducting routine LES, building large, public databases that are accessible for data science, sensitivity studies, and training for machine learning. LES will also become more routine as it becomes more accessible for individual researchers to address their scientific questions of interest. Scientific questions addressed by LES over the next 10 years are likely to include cloud organization and aggregation; aerosol cloud interactions and atmospheric chemistry (including geo-engineering); urban-scale LES; atmospheric extreme events, ranging from small-scale severe weather to wildfires; and ocean-wave-atmosphere interactions. Further LES-related research will likely grow significantly in areas related to societal impact studies of air quality and extreme weather events, applications to renewable energy forecasting and resource assessment, and aid in decision-making processes. The growth in the use of LES in atmospheric science research will drive the need for better physical process representations (e.g., cloud aerosol microphysics, radiation, and atmospheric chemistry) at the scales resolved by LES. To date, many of the process representations used by LES have been taken directly from coarser-resolution models. Promising methods for LES process representations include superdroplet and quadrature methods for microphysics, 3D approaches for radiation, and better representation of chemistry and aerosol processes. At LES resolution, land-atmosphere interactions for complex terrains, land cover/types, biogeochemistry, and plant canopy models are needed as an improvement beyond traditional and widely used Monin-Obuhkov similarity theory.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Department of Energy’s Atmospheric System Research (ASR) Program’s Workshop on the Future of Atmospheric Large Eddy Simulation (LES) (Workshop Report)

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Integrating LEO and GEO Observations: Toward Optimal Summertime Satellite Precipitation Retrieval

Abstract Reliable quantitative precipitation estimation with a rich spatiotemporal resolution is vital for understanding the Earth’s hydrological cycle. Precipitation estimation over land and coastal regions is necessary for addressing the high degree of spatial heterogeneity of water availability and demand, and for resolving the extremes that modulate and amplify hazards such as flooding and landslides. Advancements in computation power along with unique high spatiotemporal and spectral resolution data streams from passive meteorological sensors aboard geosynchronous Earth-orbiting (GEO) and low Earth-orbiting (LEO) satellites offer exciting opportunities to retrieve information about surface precipitation phenomena using data-driven machine learning techniques. In this study, the capabilities of U-Net–like architecture are investigated to map instantaneous, summertime surface precipitation intensity at the spatial resolution of 2 km. The calibrated brightness temperature products from the Global Precipitation Measurement (GPM) Microwave Imager (GMI) radiometer are combined with multispectral images (visible, near-infrared, and infrared bands) from the Advanced Baseline Imager (ABI) aboard the GOES-R satellites as main inputs to the U-Net–like precipitation algorithm. Total precipitable water and 2-m temperature from the Global Forecast System (GFS) model are also used as auxiliary inputs to the model. The results show that the U-Net–like algorithm can capture fine-scale patterns and intensity of surface precipitation at high spatial resolution over stratiform and convective precipitation regimes. The evaluations reveal the potential of extracting relevant, high spatial features over complex surface types such as mountainous regions and coastlines. The algorithm allows users to interpret the inputs’ importance and can serve as a starting point for further exploration of precipitation systems within the field of hydrometeorology.

Meteorology & Atmospheric Sciences↗

DOE OSTI2025

Revealing the evolution of order in materials microstructures using multi-modal computer vision

The development of high-performance materials for microelectronics, energy storage, and extreme environments depends on our ability to describe and direct property-defining microstructural order. Our present understanding is typically derived from laborious manual analysis of imaging and spectroscopy data, which is difficult to scale, challenging to reproduce, and lacks the ability to reveal latent associations needed for mechanistic models. Here, we demonstrate a multi-modal machine learning (ML) approach to describe order from electron microscopy analysis of the complex oxide La 1−x Sr x FeO 3 . We construct a hybrid pipeline based on fully and semi-supervised classification, allowing us to evaluate both the characteristics of each data modality and the value each modality adds to the ensemble. We observe distinct differences in the performance of uni- and multi-modal models, from which we draw general lessons in describing crystal order using computer vision.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Cooperation in Transmission Expansion Planning: Enhancing Grid Reliability and Efficiency Under a Changing Climate

Electricity grids are challenged to maintain reliability during more intense and frequent extreme weather events due to climate change. This challenge is exacerbated by multi-sector electrification and power sector decarbonization through increased reliance on variable renewable energy, which necessitates the expansion of transmission infrastructure. However, transmission expansion planning is often complicated by intertwined planning authorities and jurisdictions, and allocation of large capital investment needs. These factors cause authorities to manage transmission investments individually (i.e., only/mostly intraregional planning), which can lead to suboptimal transmission networks. This study investigates the potential benefits of cooperative transmission expansion planning (i.e., both intraregional and interregional planning that optimizes transmission investments across the entire physical system). Using sectoral and economic optimization, and machine learning models, it analyzes the impact of different levels of cooperation among transmission planning regions within U.S. Western Interconnection in 2019 and 2059 via an iterative investment process. Furthermore, it examines the effects of future climate change on transmission cooperation by simulating historical heat waves from 2019 under conditions of 2059. The results indicate that cooperative transmission planning leads to lower wholesale electricity prices, decreased energy outages, and reduced greenhouse gas emissions. However, the advantages of collaboration diminish during widespread heat waves, despite remaining beneficial especially for regions like California Independent System Operator with substantial solar installations. The study underscores the importance of transmission cooperation in reducing costs and enhancing reliability, emphasizing the need for strategic investments in storage to address challenges posed by future extreme weather events with varying spatial scales.

Capacity Expansion Model↗

DOE OSTI2022

Demonstration of Decentralized Physics-Driven Learning

In typical artificial neural networks, neurons adjust according to global calculations of a central processor, but in the brain, neurons and synapses self-adjust based on local information. Contrastive learning algorithms have recently been proposed to train physical systems, such as fluidic, mechanical, or electrical networks, to perform machine-learning tasks from local evolution rules. However, to date, such systems have only been implemented in silico due to the engineering challenge of creating elements that autonomously evolve based on their own response to two sets of global boundary conditions. Here, we introduce and implement a physics-driven contrastive learning scheme for a network of variable resistors, using circuitry to locally compare the response of two identical networks subjected to the two different sets of boundary conditions. Using this method, our system effectively trains itself, optimizing its resistance values without the use of a central processor or external information storage. Once the system is trained for a specified allostery, regression, or classification task, the task is subsequently performed rapidly and automatically by the physical imperative to minimize power dissipation in response to the given voltage inputs. Here, we demonstrate that, unlike typical computers, such learning systems are robust to extreme damage (and thus manufacturing defects) due to their decentralized learning. Our twin-network approach is therefore readily scalable to extremely large or nonlinear networks, where its distributed nature will be an enormous advantage; a laboratory network of only 500 edges will already outpace its in silico counterpart.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Toward first principles-based simulations of dense hydrogen

Accurate knowledge of the properties of hydrogen at high compression is crucial for astrophysics (e.g., planetary and stellar interiors, brown dwarfs, atmosphere of compact stars) and laboratory experiments, including inertial confinement fusion. There exists experimental data for the equation of state, conductivity, and Thomson scattering spectra. However, the analysis of the measurements at extreme pressures and temperatures typically involves additional model assumptions, which makes it difficult to assess the accuracy of the experimental data rigorously. On the other hand, theory and modeling have produced extensive collections of data. They originate from a very large variety of models and simulations including path integral Monte Carlo (PIMC) simulations, density functional theory (DFT), chemical models, machine-learned models, and combinations thereof. At the same time, each of these methods has fundamental limitations (fermion sign problem in PIMC, approximate exchange–correlation functionals of DFT, inconsistent interaction energy contributions in chemical models, etc.), so for some parameter ranges accurate predictions are difficult. Recently, a number of breakthroughs in first principles PIMC as well as in DFT simulations were achieved which are discussed in this review. Here we use these results to benchmark different simulation methods. We present an update of the hydrogen phase diagram at high pressures, the expected phase transitions, and thermodynamic properties including the equation of state and momentum distribution. Furthermore, we discuss available dynamic results for warm dense hydrogen, including the conductivity, dynamic structure factor, plasmon dispersion, imaginary-time structure, and density response functions. We conclude by outlining strategies to combine different simulations to achieve accurate theoretical predictions that are based on first principles.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Particle hit clustering and identification using point set transformers in liquid argon time projection chambers

Liquid argon time projection chambers are often used in neutrino physics and dark-matter searches because of their high spatial resolution. The images generated by these detectors are extremely sparse, as the energy values detected by most of the detector are equal to 0, meaning that despite their high resolution, most of the detector is unused in a particular interaction. Instead of representing all of the empty detections, the interaction is usually stored as a sparse matrix, a list of detection locations paired with their energy values. Traditional machine learning methods that have been applied to particle reconstruction such as convolutional neural networks (CNNs), however, cannot operate over data stored in this way and therefore must have the matrix fully instantiated as a dense matrix. Operating on dense matrices requires a lot of memory and computation time, in contrast to directly operating on the sparse matrix. We propose a machine learning model using a point set neural network that operates over a sparse matrix, greatly improving both processing speed and accuracy over methods that instantiate the dense matrix, as well as over other methods that operate over sparse matrices. Compared to competing state-of-the-art methods, our method improves classification performance by 14%, segmentation performance by more than 22%, while taking 80% less time and using 66% less memory. Compared to state-of-the-art CNN methods, our method improves classification performance by more than 86%, segmentation performance by more than 71%, while reducing runtime by 91% and reducing memory usage by 61%.

calibration and fitting methods↗

DOE OSTI2022

Bridging microscopy with molecular dynamics and quantum simulations: an atomAI based pipeline

Recent advances in (scanning) transmission electron microscopy have enabled a routine generation of large volumes of high-veracity structural data on 2D and 3D materials, naturally offering the challenge of using these as starting inputs for atomistic simulations. In this fashion, the theory will address experimentally emerging structures, as opposed to the full range of theoretically possible atomic configurations. However, this challenge is highly nontrivial due to the extreme disparity between intrinsic timescales accessible to modern simulations and microscopy, as well as latencies of microscopy and simulations per se. Addressing this issue requires as a first step bridging the instrumental data flow and physics-based simulation environment, to enable the selection of regions of interest and exploring them using physical simulations. Here we report the development of the machine learning workflow that directly bridges the instrument data stream into Python-based molecular dynamics and density functional theory environments using pre-trained neural networks to convert imaging data to physical descriptors. Additionally, the pathways to ensure structural stability and compensate for the observational biases universally present in the data are identified in the workflow. This approach is used for a graphene system to reconstruct optimized geometry and simulate temperature-dependent dynamics including adsorption of Cr as an ad-atom and graphene healing effects. However, it is universal and can be used for other material systems.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Gaussian approximation potentials for accurate thermal properties of two-dimensional materials

Two-dimensional materials (2DMs) continue to attract a lot of attention, particularly for their extreme flexibility and superior thermal properties. Molecular dynamics simulations are among the most powerful methods for computing these properties, but their reliability depends on the accuracy of interatomic interactions. While first principles approaches provide the most accurate description of interatomic forces, they are computationally expensive. In contrast, classical force fields are computationally efficient, but have limited accuracy in interatomic force description. Machine learning interatomic potentials, such as Gaussian Approximation Potentials, trained on density functional theory (DFT) calculations offer a compromise by providing both accurate estimation and computational efficiency. Here, in this work, we present a systematic procedure to develop Gaussian approximation potentials for selected 2DMs, graphene, buckled silicene, and h-XN (X = B, Al, and Ga, as binary compounds) structures. We validate our approach through calculations that require various levels of accuracy in interatomic interactions. The calculated phonon dispersion curves and lattice thermal conductivity, obtained through harmonic and anharmonic force constants (including fourth order) are in excellent agreement with DFT results. HIPHIVE calculations, in which the generated GAP potentials were used to compute higher-order force constants instead of DFT, demonstrated the first-principles level accuracy of the potentials for interatomic force description. Molecular dynamics simulations based on phonon density of states calculations, which agree closely with DFT-based calculations, also show the success of the generated potentials in high-temperature simulations.

2D Materials↗