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DOE OSTI2021

Crystallography companion agent for high-throughput materials discovery

The discovery of new structural and functional materials is driven by phase identification, often using X-ray diffraction (XRD). Automation has accelerated the rate of XRD measurements, greatly outpacing XRD analysis techniques that remain manual, time-consuming, error-prone and impossible to scale. With the advent of autonomous robotic scientists or self-driving laboratories, contemporary techniques prohibit the integration of XRD. Here, we describe a computer program for the autonomous characterization of XRD data, driven by artificial intelligence (AI), for the discovery of new materials. Starting from structural databases, we train an ensemble model using a physically accurate synthetic dataset, which outputs probabilistic classifications—rather than absolutes—to overcome the overconfidence in traditional neural networks. This AI agent behaves as a companion to the researcher, improving accuracy and offering substantial time savings. It is demonstrated on a diverse set of organic and inorganic materials characterization challenges. This method is directly applicable to inverse design approaches and robotic discovery systems, and can be immediately considered for other forms of characterization such as spectroscopy and the pair distribution function.

36 MATERIALS SCIENCE↗

DOE OSTI2021

ChemPix: automated recognition of hand-drawn hydrocarbon structures using deep learning

Inputting molecules into chemistry software, such as quantum chemistry packages, currently requires domain expertise, expensive software and/or cumbersome procedures. Leveraging recent breakthroughs in machine learning, we develop ChemPix: an offline, hand-drawn hydrocarbon structure recognition tool designed to remove these barriers. A neural image captioning approach consisting of a convolutional neural network (CNN) encoder and a long short-term memory (LSTM) decoder learned a mapping from photographs of hand-drawn hydrocarbon structures to machine-readable SMILES representations. We generated a large auxiliary training dataset, based on RDKit molecular images, by combining image augmentation, image degradation and background addition. Additionally, a small dataset of ~600 hand-drawn hydrocarbon chemical structures was crowd-sourced using a phone web application. These datasets were used to train the image-to-SMILES neural network with the goal of maximizing the hand-drawn hydrocarbon recognition accuracy. By forming a committee of the trained neural networks where each network casts one vote for the predicted molecule, we achieved a nearly 10 percentage point improvement of the molecule recognition accuracy and were able to assign a confidence value for the prediction based on the number of agreeing votes. The ensemble model achieved an accuracy of 76% on hand-drawn hydrocarbons, increasing to 86% if the top 3 predictions were considered.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Twenty-first century hydroclimate: A continually changing baseline, with more frequent extremes

Variability in hydroclimate impacts natural and human systems worldwide. In particular, both decadal variability and extreme precipitation events have substantial effects and are anticipated to be strongly influenced by climate change. From a practical perspective, these impacts will be felt relative to the continuously evolving background climate. Removing the underlying forced trend is therefore necessary to assess the relative impacts, but to date, the small size of most climate model ensembles has made it difficult to do this. Here we use an archive of large ensembles run under a high-emissions scenario to determine how decadal “megadrought” and “megapluvial” events—and shorter-term precipitation extremes—will vary relative to that changing baseline. When the trend is retained, mean state changes dominate: In fact, soil moisture changes are so large in some regions that conditions that would be considered a megadrought or pluvial event today are projected to become average. Time-of-emergence calculations suggest that in some regions including Europe and western North America, this shift may have already taken place and could be imminent elsewhere: Emergence of drought/pluvial conditions occurs over 61% of the global land surface (excluding Antarctica) by 2080. Relative to the changing baseline, megadrought/megapluvial risk either will not change or is slightly reduced. However, the increased frequency and intensity of both extreme wet and dry precipitation events will likely present adaptation challenges beyond anything currently experienced. In many regions, resilience against future hazards will require adapting to an ever-changing “normal,” characterized by unprecedented aridification/wetting punctuated by more severe extremes.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2026

Plasma confinement state classification in fusion power plants: Profile reflectometer and ensemble diagnostics

As Fusion Pilot Plants (FPPs) are increasingly viewed as within reach, many engineering challenges remain. Not many diagnostics are expected to be available in a reactor environment. Survivability, maintainability, and limited port space substantially restrict the number of FPP-relevant diagnostics. One remaining challenge is developing tools and devices to extract plasma state information necessary for controlling an FPP from a limited subset of diagnostics. This work is part of an overarching project to address this challenge. The specific diagnostic subset to be used in FPPs is still under debate. We take the approach of developing machine-learning-based tools for different significant plasma state parameters, using already known FPP-viable diagnostics. Previously we developed a plasma confinement mode classifier utilizing the Electron Cyclotron Emission (ECE) diagnostic. Here, we expand on this by developing a Profile Reflectometer (PR) based classifier with 97% test accuracy, and an ensemble model that combines the ECE and PR models into a single model, achieving 99% test accuracy.

Clark, Randall [Univ. of California, San Diego, CA↗

DOE OSTI2024

Multi-scale impacts of climate change on hydropower for long-term water-energy planning in the contiguous United States

Climate change impacts on watersheds can potentially exacerbate water scarcity issues where water serves multiple purposes including hydropower. The long-term management of water and energy resources is still mostly approached in a siloed manner at different basins or watersheds, failing to consider the potential impacts that may concurrently affect many regions at once. There is a need for a large-scale hydropower modeling framework that can examine climate impacts across adjoining river basins and balancing authorities (BAs) and provide a periodic assessment at regional to national scales. Expanding from our prior assessment only for the United States (US) federal hydropower plants, we enhance and extend two regional hydropower models to cover over 85% of the total hydropower nameplate capacity and present the first contiguous US-wide assessment of future hydropower production under Coupled Model Intercomparison Project phase 6’s high-end Shared Socioeconomic Pathway 5-8.5 emission scenario using an uncertainty-aware multi-model ensemble approach. We present regional hydropower projections, using both BA regions and US Hydrologic Subregions (HUC4s), to consistently inform the energy and water communities for two future periods—the near-term (2020–2039) and the mid-term (2040–2059) relative to a historical baseline period (1980–2019). We find that the median projected changes in annual hydropower generation are typically positive—approximately 5% in the near-term, and 10% in the mid-term. However, since the risk of regional droughts is also projected to increase, future planning cannot overly rely on the ensemble median, as the potential of severe hydropower reductions could be overlooked. The assessment offers an ensemble of future hydropower generation projections, providing regional utilities and power system operators with consistent data to develop drought scenarios, design long duration storage and evaluate energy infrastructure reliability under intensified inter-annual and seasonal variability.

13 HYDRO ENERGY↗

DOE OSTI2021

bnl/pub-Maffettone_2020_08

The application of the XCA package as first demonstrated in aXiv:2008.00283. ABSTRACT: The discovery of new structural and functional materials is driven by phase identification, often using X-ray diffraction (XRD). Automation has accelerated the rate of XRD measurements, greatly outpacing XRD analysis techniques that remain manual, time consuming, error prone, and impossible to scale. With the advent of autonomous robotic scientists or self-driving labs, contemporary techniques prohibit the integration of XRD. Here, we describe a computer program for the autonomous characterization of XRD data, driven by artificial intelligence (AI), for the discovery of new materials. Starting from structural databases, we train an ensemble model using a physically accurate synthetic dataset, which output probabilistic classifications --- rather than absolutes --- to overcome the overconfidence in traditional neural networks. This AI agent behaves as a companion to the researcher, improving accuracy and offering unprecedented time savings, and is demonstrated on a diverse set of organic and inorganic materials challenges. This innovation is directly applicable to inverse design approaches, robotic discovery systems, and can be immediately considered for other forms of characterization such as spectroscopy and the pair distribution function.

Maffettone, PhillipM [Brookhaven National Lab. (BN↗

DOE OSTI2022

Out of Distribution Detection with Neural Network Anchoring

This is code to reproduce and build on OOD detection from the paper "Out of Distribution Detection with Neural Network Anchoring". Our goal here is to exploit heteroscedastic temperature scaling as a calibration strategy for out of distribution (OOD) detection. Heteroscedasticity here refers to the fact that the optimal temperature parameter for each sample can be different, as opposed to conventional approaches that use the same value for the entire distribution. To enable this, we propose a new training strategy called anchoring that can estimate appropriate temperature values for each sample, leading to state-of-the-art OOD detection performance across several benchmarks. Using NTK theory, we show that this temperature function estimate is closely linked to the epistemic uncertainty of the classifier, which explains its behavior. In contrast to some of the best-performing OOD detection approaches, our method does not require exposure to additional outlier datasets, custom calibration objectives, or model ensembling. Through empirical studies with different OOD detection settings - far OOD, near OOD, and semantically coherent OOD - we establish a highly effective OOD detection approach.

Thiagarajan, Jayaraman↗

DOE OSTI2025

Activation Domain Hunter (ADhunter) v2.0

ADhunter is a software program that enables accurate identification and quantification of transcriptional activation domains. Unlike previous software, ADhunter uses protein representations from a pre-trained protein language model, model ensembling, and a training dataset from a diverse sampling of protein sequence space for state-of-the-art performance. These advantages enable improved perception of transcriptional activation domains across sequence space that can be used for mapping natural genetic circuits and engineering synthetic genetic circuits. In particular, ADhunter enables fine-tuned control of gene expression through synthetic transcription factors that can be used for complex control of cellular programs.

Waldburger, Lucas [Lawrence Berkeley National Labo↗

DOE OSTI2024

GeoThermalCloud: Cloud Fusion of Big Data and Multi-Physics Models using Machine Learning for Discovery, Exploration, and Development of Hidden Geothermal Resources

58 GEOSCIENCES↗

DOE OSTI2024

Cloud Fusion of Big Data and Multi-Physics Models using Machine Learning for Discovery, Exploration, and Development of Hidden Geothermal Resources

The primary goals of this project are identifying hidden geothermal resources in the USA and designing profitable enhanced geothermal systems (EGS). Many non-obvious processes and parameters could characterize geothermal resources and could control the ultimate energy potential of geothermal fields. Diverse datasets (e.g., geology, geochemistry, geophysics, satellite, airborne geophysics) are available to help characterize geothermal resources, but this data is sparse and multi-scale. This has hindered attempts to leverage the datasets for geothermal exploration and profitable EGS design. Recent advancements in machine learning (ML) give promise to overcome these issues. Modern ML methods and tools can (1) analyze large datasets, (2) assimilate model ensembles that include a multitude of inputs and outputs, (3) process sparse datasets, (4) perform transfer learning between sites with different data quality, (5) extract hidden geothermal signatures from field and simulation data, (6) label geothermal resources and processes, (7) identify high-value data acquisition targets, and (8) guide geothermal exploration and production by selecting optimal exploration, production, and drilling strategies. In this work, we implement ML-based geothermal exploration and an enhanced geothermal systems (EGS) design tool to achieve the above goals. Our exploration tool is GeoThermalCloud (GTC) EGS design tool is GeoDT-ML. GTC (github.com/SmartTensors/GeoThermalCloud.jl) utilizes a LANL unsupervised ML platform called SmartTensors (https://tensors.lanl.gov/) to automate data analyses and interpretations by extracting hidden signatures to identify geothermal prospects. It enables the identification of critical measurements needed to identify geothermal resource signatures. GeoDT-ML (github.com/SmartTensors/GeoThermalCloud.jl/tree/master/) adds coupling to GeoDT (https://github.com/GeoDesignTool/GeoDT.git) for stochastic EGS design optimization and performance prediction. GeoDT-ML leverages recent advances in deep learning and high-performance computing. Contributors to this effort include LANL, PNNL, Google, Stanford, and Julia Computing.

15 GEOTHERMAL ENERGY↗

DOE OSTI2022

Mass Transport Limitations and Kinetic Consequences of Corn Stover Deacetylation

Alkaline pretreatment of herbaceous feedstocks such as corn stover prior to mechanical refining and enzymatic saccharification improves downstream sugar yields by removing acetyl moieties from hemicellulose. However, the relationship between transport phenomena and deacetylation kinetics is virtually unknown for such feedstocks and this pretreatment process. Here, we report the development of an experimentally validated reaction–diffusion model for the deacetylation of corn stover. A tissue-specific transport model is used to estimate transport-independent kinetic rate constants for the reactive extraction of acetate, hemicellulose and lignin from corn stover under representative alkaline conditions (5–7 g L -1 NaOH, 10 wt% solids loadings) and at low to mild temperatures (4–70°C) selected to attenuate individual component extraction rates under differential kinetic regimes. The underlying transport model is based on microstructural characteristics of corn stover derived from statistically meaningful geometric particle and pore measurements. These physical descriptors are incorporated into distinct particle models of the three major anatomical fractions (cobs, husks and stalks) alongside an unsorted, aggregate corn stover particle, capturing average Feret lengths of 917–1239 μm and length-to-width aspect ratios of 1.8–2.9 for this highly heterogeneous feedstock. Individual reaction–diffusion models and their resulting particle model ensembles are used to validate and predict anatomically-specific and bulk feedstock performance under kinetic-controlled vs. diffusion-controlled regimes. In general, deacetylation kinetics and mass transfer processes are predicted to compete on similar time and length scales, emphasizing the significance of intraparticle transport phenomena. Critically, we predict that typical corn stover particles as small as ~2.3 mm in length are entirely diffusion-limited for acetate extraction, with experimental effectiveness factors calculated to be 0.50 for such processes. Debilitatingly low effectiveness factors of 0.021–0.054 are uncovered for cobs—implying that intraparticle mass transfer resistances may impair observable kinetic measurements of this anatomical fraction by up to 98%. These first-reported quantitative maps of reaction vs. diffusion control link fundamental insights into corn stover anatomy, biopolymer composition, practical size reduction thresholds and their kinetic consequences. These results offer a guidepost for industrial deacetylation reactor design, scale-up and feedstock selection, further establishing deacetylation as a viable biorefinery pretreatment for the conversion of lignocellulosics into value-added fuels and chemicals.

09 BIOMASS FUELS↗

DOE OSTI2020

Distinct responses of Asian summer monsoon to black carbon aerosols and greenhouse gases

Black carbon (BC) aerosols emitted from natural and anthropogenic sources induce positive radiative forcing and global warming, which in turn significantly affect the Asian summer monsoon (ASM). However, many aspects of the BC effect on the ASM remain elusive and largely inconsistent among previous studies, which is strongly dependent on different low-level thermal feedbacks over the Asian continent and the surrounding ocean. This study examines the response of the ASM to BC forcing in comparison with the effect of doubled greenhouse gases (GHGs) by analyzing the Precipitation Driver Response Model Intercomparison Project (PDRMIP) simulations under an extremely high BC level (10 times modern global BC emissions or concentrations, labeled BC×10) from nine global climate models (GCMs). The results show that although BC and GHGs both enhance the ASM precipitation minus evaporation (P–E; a 13.6 % increase for BC forcing and 12.1 % for GHGs from the nine-model ensemble, respectively), there exists a much larger uncertainty in changes in ASM P–E induced by BC than by GHGs. The summer P–E is increased by 7.7 % to 15.3 % due to these two forcings over three subregions, including East Asian, South Asian and western North Pacific monsoon regions. Further analysis of moisture budget reveals distinct mechanisms controlling the increases in ASM P–E induced by BC and GHGs. The change in ASM P–E by BC is dominated by the dynamic effect due to the enhanced large-scale monsoon circulation, whereas the GHG-induced change is dominated by the thermodynamic effect through increasing atmospheric water vapor. Radiative forcing of BC significantly increases the upper-level atmospheric temperature over the Asian region to enhance the upper-level meridional land–sea thermal gradient (MLOTG), resulting in a northward shift of the upper-level subtropical westerly jet and an enhancement of the low-level monsoon circulation, whereas radiative forcing of GHGs significantly increases the tropical upper-level temperature, which reduces the upper-level MLOTG and suppresses the low-level monsoonal circulation. Hence, our results indicate a different mechanism of BC climate effects under the extremely high BC level: that BC forcing significantly enhances the upper-level atmospheric temperature over the Asian region, determining ASM changes, instead of low-level thermal feedbacks as indicated by previous studies.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Distinct responses of Asian summer monsoon to black carbon aerosols and greenhouse gases

Black carbon (BC) aerosols emitted from natural and anthropogenic sources induce positive radiative forcing and global warming, which in turn significantly affect the Asian summer monsoon (ASM). However, many aspects of the BC effect on ASM remain elusive and largely inconsistent among previous studies, which is strongly dependent on different low-level thermal feedbacks over the Asian continent and the surrounding ocean. This study examines the response of ASM to BC forcing in comparison with the effect of doubled greenhouse gases (GHGs) by analyzing the Precipitation Driver Response Model Intercomparison Project (PDRMIP) simulations under an extreme high BC level (10 times modern global BC emissions or concentrations, labeled by BC $\times$ 10) from nine global climate models (GCMs). The results show that although BC and GHGs both enhance the ASM precipitation minus evaporation (P–E) (a 13.6 % increase for BC forcing and 12.1 % for GHGs from the nine-model ensemble, respectively), there exists a much larger uncertainty in changes in ASM P–E induced by BC than by GHGs. The summer P–E is increased by 7.7 % to 15.3 % due to these two forcings over three sub-regions including East Asian, South Asian, and western North Pacific monsoon regions. Further analysis of moisture budget reveals distinct mechanisms controlling the increases in ASM P–E induced by BC and GHGs. The change in ASM P–E by BC is dominated by the dynamic effect due to the enhanced large-scale monsoon circulation, whereas the GHG-induced change is dominated by the thermodynamic effect through increasing atmospheric water vapor. Radiative forcing of BC significantly increases the upper-level atmospheric temperature over the Asian region to enhance the upper-level meridional land-sea thermal gradient (MLOTG), resulting in a northward shift of the upper-level subtropical westerly jet and an enhancement of the low-level monsoon circulation; whereas radiative forcing of GHGs significantly increases the tropical upper-level temperature, which reduces the upper-level MLOTG and suppresses the low-level monsoonal circulation. Hence, our results indicate a different mechanism of BC climate effects under the extreme high BC level, that BC forcing significantly enhances the upper-level atmospheric temperature over the Asian region, determining ASM changes, instead of low-level thermal feedbacks as indicated by previous studies.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Unsupervised Power System Event Detection and Classification Using Unlabeled PMU Data

This paper proposes a novel data-driven power system event detection and classification method based on 5TB of actual PMU measurements collected from the US western interconnect. Firstly, a set of comprehensive power quality rules are proposed to pre-filter the raw data and extract the regions of interest (ROI). Six distinct event categories are defined and corresponding patterns are chosen as references. Meanwhile, detailed characteristics of patterns are summarized to enhance our understanding of the actual events. Then, the time-independent feature vectors are generated by extracting the statistical, temporal, and spectral features from the raw time-series data. Furthermore, an ensemble model is proposed to cluster the events by combining multiple K-means clustering models using a voting strategy. Besides, both system-level and PMU-level clustering models are developed. The accuracy and robustness of the event detection method are further improved through interactive evaluation of the two-level clustering results. This paper summarizes the actual characteristics of each event category and provides a reliable basis for accurate label generation. The experiments demonstrate the effectiveness of the proposed event detection and classification method.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2021

Unsupervised Power System Event Detection and Classification Using Unlabeled PMU Data

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2025

Using Machine Learning to Generate a GISS ModelE Calibrated Physics Ensemble (CPE)

A neural network (NN) surrogate of the NASA GISS ModelE atmosphere (version E3) is trained on a perturbed parameter ensemble (PPE) spanning 45 physics parameters and 36 outputs. The NN is leveraged in a Markov Chain Monte Carlo (MCMC) Bayesian parameter inference framework to generate a second posterior constrained ensemble coined a “calibrated physics ensemble,” or CPE. The CPE members are characterized by diverse parameter combinations and are, by definition, close to top-of-atmosphere radiative balance, and must broadly agree with numerous hydrologic, energy cycle and radiative forcing metrics simultaneously. Global observations of numerous cloud, environment, and radiation properties (provided by global satellite products) are crucial for CPE generation. The inference framework explicitly accounts for discrepancies (or biases) in satellite products during CPE generation. We demonstrate that product discrepancies strongly impact calibration of important model parameter settings (e.g., convective plume entrainment rates; fall speed for cloud ice). Structural improvements new to E3 are retained across CPE members (e.g., stratocumulus simulation). Notably, the framework improved the simulation of shallow cumulus and Amazon rainfall while not degrading radiation fields, an upgrade that neither default parameters nor Latin Hypercube parameter searching achieved. Analyses of the initial PPE suggested several parameters were unimportant for output variation. However, many “unimportant” parameters were needed for CPE generation, a result that brings to the forefront how parameter importance should be determined in PPEs. From the CPE, two diverse 45-dimensional parameter configurations are retained to generate radiatively-balanced, auto-tuned atmospheres that were used in two E3 submissions to CMIP6.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

An ensemble data assimilation modeling system for operational outdoor microalgae growth forecasting

Microalgae have received increasing attention as a potential feedstock for biofuel or biobased products. Forecasting the microalgae growth is beneficial for managers in planning pond operations and harvesting decisions. This study proposed a biomass forecasting system comprised of the Huesemann Algae Biomass Growth Model (BGM), the Modular Aquatic Simulation System in Two Dimensions (MASS2), ensemble data assimilation (DA), and numerical weather prediction Global Ensemble Forecast System (GEFS) ensemble meteorological forecasts. The novelty of this study is to seek the use of ensemble DA to improve both BGM and MASS2 model initial conditions with the assimilation of biomass and water temperature measurements and consequently improve short-term biomass forecasting skills. This study introduces the theory behind the proposed integrated biomass forecasting system, with an application undertaken in pseudo-real-time in three outdoor ponds cultured with Chlorella sorokiniana in Delhi, California, United States. Results from all three case studies demonstrate that the biomass forecasting system improved the short-term (i.e., 7-day) biomass forecasting skills by about 60% on average, comparing to forecasts without using the ensemble DA method. Given the satisfactory performances achieved in this study, it is probable that the integrated BGM-MASS2-DA forecasting system can be used operationally to inform managers in making pond operation and harvesting planning decisions.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2021

Significant impact of forcing uncertainty in a large ensemble of climate model simulations

Forcing due to solar and volcanic variability, on the natural side, and greenhouse gas and aerosol emissions, on the anthropogenic side, are the main inputs to climate models. Reliable climate model simulations of past and future climate change depend crucially upon them. Here we analyze large ensembles of simulations using a comprehensive Earth System Model to quantify uncertainties in global climate change attributable to differences in prescribed forcings. The different forcings considered here are those used in the two most recent phases of the Coupled Model Intercomparison Project (CMIP), namely CMIP5 and CMIP6. We show significant differences in simulated global surface air temperature due to volcanic aerosol forcing in the second half of the 19th century and in the early 21st century. The latter arise from small-to-moderate eruptions incorporated in CMIP6 simulations but not in CMIP5 simulations. We also find significant differences in global surface air temperature and Arctic sea ice area due to anthropogenic aerosol forcing in the second half of the 20th century and early 21st century. These differences are as large as those obtained in different versions of an Earth System Model employing identical forcings. In simulations from 2015 to 2100, we find significant differences in the rates of projected global warming arising from CMIP5 and CMIP6 concentration pathways that differ slightly but are equivalent in terms of their nominal radiative forcing levels in 2100. Our results highlight the influence of assumptions about natural and anthropogenic aerosol loadings on carbon budgets, the likelihood of meeting Paris targets, and the equivalence of future forcing scenarios.

54 ENVIRONMENTAL SCIENCES↗