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DOE OSTI2022

Utah's Clean Energy Jobs Potential Through 2030

According to the U.S. Census Bureau, Utah had 2,069,226 people in its working population (15 to 64 years of age) in 2019. The graphs below show solar photovoltaic (PV), land-based wind, battery energy storage (BES), and energy efficiency job estimates in 2020, 2025, and 2030. These job estimates do not represent net job creation. Rather, they represent the size of the workforce required to achieve projected national deployment levels of each technology for 2025 and 2030 if the state captures the same proportion of jobs in the sector as it did in 2020.

clean energy↗

DOE OSTI2022

Vermont's Clean Energy Jobs Potential Through 2030

According to the U.S. Census Bureau, Vermont had 406,641 people in its working population (15 to 64 years of age) in 2019. The graphs below show solar photovoltaic (PV), land-based wind, battery energy storage (BES), and energy efficiency job estimates in 2020, 2025, and 2030. These job estimates do not represent net job creation. Rather, they represent the size of the workforce required to achieve projected national deployment levels of each technology for 2025 and 2030 if the state captures the same proportion of jobs in the sector as it did in 2020.

clean energy↗

DOE OSTI2022

Virginia's Clean Energy Jobs Potential Through 2030

According to the U.S. Census Bureau, Virginia had 5,629,718 people in its working population (15 to 64 years of age) in 2019. The graphs below show solar photovoltaic (PV), land-based wind, battery energy storage (BES), and energy efficiency job estimates in 2020, 2025, and 2030. These job estimates do not represent net job creation. Rather, they represent the size of the workforce required to achieve projected national deployment levels of each technology for 2025 and 2030 if the state captures the same proportion of jobs in the sector as it did in 2020.

clean energy↗

DOE OSTI2022

West Virginia's Clean Energy Jobs Potential Through 2030

According to the U.S. Census Bureau, West Virginia had 1,129,785 people in its working population (15 to 64 years of age) in 2019. The graphs below show solar photovoltaic (PV), land-based wind, battery energy storage (BES), and energy efficiency job estimates in 2020, 2025, and 2030. These job estimates do not represent net job creation. Rather, they represent the size of the workforce required to achieve projected national deployment levels of each technology for 2025 and 2030 if the state captures the same proportion of jobs in the sector as it did in 2020.

clean energy↗

DOE OSTI2022

Washington's Clean Energy Jobs Potential Through 2030

According to the U.S. Census Bureau, Washington had 5,017,738 people in its working population (15 to 64 years of age) in 2019. The graphs below show solar photovoltaic (PV), land-based wind, battery energy storage (BES), and energy efficiency job estimates in 2020, 2025, and 2030. These job estimates do not represent net job creation. Rather, they represent the size of the workforce required to achieve projected national deployment levels of each technology for 2025 and 2030 if the state captures the same proportion of jobs in the sector as it did in 2020.

clean energy↗

DOE OSTI2022

Wisconsin's Clean Energy Jobs Potential Through 2030

According to the U.S. Census Bureau, Wisconsin had 3,762,091 people in its working population (15 to 64 years of age) in 2019. The graphs below show solar photovoltaic (PV), land-based wind, battery energy storage (BES), and energy efficiency job estimates in 2020, 2025, and 2030. These job estimates do not represent net job creation. Rather, they represent the size of the workforce required to achieve projected national deployment levels of each technology for 2025 and 2030 if the state captures the same proportion of jobs in the sector as it did in 2020.

clean energy↗

DOE OSTI2022

Wyoming's Clean Energy Jobs Potential Through 2030

According to the U.S. Census Bureau, Wyoming had 367,435 people in its working population (15 to 64 years of age) in 2019. The graphs below show solar photovoltaic (PV), land-based wind, battery energy storage (BES), and energy efficiency job estimates in 2020, 2025, and 2030. These job estimates do not represent net job creation. Rather, they represent the size of the workforce required to achieve projected national deployment levels of each technology for 2025 and 2030 if the state captures the same proportion of jobs in the sector as it did in 2020.

clean energy↗

DOE OSTI2022

Washington DC's Clean Energy Jobs Potential Through 2030

According to the U.S. Census Bureau, Washington DC had 416,300 people in its working population (15 to 64 years of age) in 2019. The graphs below show solar photovoltaic (PV), land-based wind, battery energy storage (BES), and energy efficiency job estimates in 2020, 2025, and 2030. These job estimates do not represent net job creation. Rather, they represent the size of the workforce required to achieve projected national deployment levels of each technology for 2025 and 2030 if the state captures the same proportion of jobs in the sector as it did in 2020.

clean energy↗

DOE OSTI2023

Historical Pattern Analysis of Global Geothermal Power Capacity Development: Preprint

Between 1913 and 1958, Italy was the only country with an operational geothermal power plant until New Zealand installed its first plant in 1958. At present, 24 countries are involved in the geothermal power market, and they have a combined installed capacity of 16,127 GW. This study analyzes the historical patterns of geothermal power capacity in the world and in individual countries to investigate the ideal global geothermal development pattern by examining the annual cumulative capacity (ACC) and the annual capacity addition (ACA) graphs of the historical development of geothermal power capacity in 24 countries. First, the global patterns are analyzed using these graphs in five periods (1945-1957, 1958-1976, 1977-1991, 1992-2002, and 2003-2020) that are marked by a series of characteristics of ACA peaks separated by two major troughs. Then, five characteristic patterns are developed in five periods globally. These patterns correspond to the early-stage linear, the first acceleration, the first steady-state linear, the second acceleration, and the second steady-state linear developments. A positive relationship exists between global patterns and the 5-year shifted oil-price curve: two major factors influenced global development: 1) increasing oil prices and increasing awareness of global climate change, and 2) global development of geothermal power. Last, we investigate these patterns in each country. The top ten countries, which comprise 93.3% of the world's total installed capacity are separated into five groups based on the availability and characteristics of patterns globally developed in five periods. Group-1 (the United States) has an installed capacity of 3,794 MW, Group-2 (Mexico and Philippines) 963-1935 MW, Group-3 (New Zealand, Italy, Iceland, and Japan) 601-1,037 MW, and Group-4 (Indonesia, Kenya, and Turkiye) 944-2,356 MW. The remaining 14 countries (6.7%), which are called Group 5, are still in an immature stage and have installed capacities of 7-262 MW and are not involved in pattern analysis. Overall, geothermal power in the world is in its third stage of development, which had its peak development after 1977. A fourth development peak may be expected to occur after this through business-as-usual cases. The biggest barrier to the development of the global geothermal power market is the risk associated with exploration and drilling. If risk mitigation systems and funds are employed, the growth of geothermal power production projects could accelerate.

GEOTHERMAL ENERGY↗

DOE OSTI2023

Historical Pattern Analysis of Global Geothermal Power Capacity Development

GEOTHERMAL ENERGY↗

DOE OSTI2024

Geometry-complete perceptron networks for 3D molecular graphs

Abstract Motivation The field of geometric deep learning has recently had a profound impact on several scientific domains such as protein structure prediction and design, leading to methodological advancements within and outside of the realm of traditional machine learning. Within this spirit, in this work, we introduce GCPNet, a new chirality-aware SE(3)-equivariant graph neural network designed for representation learning of 3D biomolecular graphs. We show that GCPNet, unlike previous representation learning methods for 3D biomolecules, is widely applicable to a variety of invariant or equivariant node-level, edge-level, and graph-level tasks on biomolecular structures while being able to (1) learn important chiral properties of 3D molecules and (2) detect external force fields. Results Across four distinct molecular-geometric tasks, we demonstrate that GCPNet’s predictions (1) for protein–ligand binding affinity achieve a statistically significant correlation of 0.608, more than 5%, greater than current state-of-the-art methods; (2) for protein structure ranking achieve statistically significant target-local and dataset-global correlations of 0.616 and 0.871, respectively; (3) for Newtownian many-body systems modeling achieve a task-averaged mean squared error less than 0.01, more than 15% better than current methods; and (4) for molecular chirality recognition achieve a state-of-the-art prediction accuracy of 98.7%, better than any other machine learning method to date. Availability and implementation The source code, data, and instructions to train new models or reproduce our results are freely available at https://github.com/BioinfoMachineLearning/GCPNet.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

Coherency-Constrained Spectral Clustering for Power Network Reduction

This paper presents a methodology for reducing the complexity of large-scale power network models using spectral clustering, aggregation of electrical components, and cost function approximation. Two approaches are explored using unconstrained and constrained spectral clustering to determine areas for effective system reduction. Once the system areas are determined, both loads and generators by type are aggregated, and their new cost function is approximated through polynomial curve-fitting or statistical methods. The performance of reduced networks is evaluated in terms of their ability to follow the true daily cost of the original system over a 24-hour period considering a set of several days. Two test systems are taken as test beds. Application of the methodology to a modified version of the IEEE 39-bus system reduces it from 17 generators to a 4-bus system and 9 generators with about 93% of accuracy. Similarly, the IEEE 118-bus system is reduced from 19 generators to a 3-bus system with three aggregated units achieving over 99% of accuracy. These findings address scalability challenges and enhance accuracy for high and mid-loading level conditions, and by aggregating thermal units with similar cost functions.

42 ENGINEERING↗

DOE OSTI2022

E(3)-equivariant graph neural networks for data-efficient and accurate interatomic potentials

Abstract This work presents Neural Equivariant Interatomic Potentials (NequIP), an E(3)-equivariant neural network approach for learning interatomic potentials from ab-initio calculations for molecular dynamics simulations. While most contemporary symmetry-aware models use invariant convolutions and only act on scalars, NequIP employs E(3)-equivariant convolutions for interactions of geometric tensors, resulting in a more information-rich and faithful representation of atomic environments. The method achieves state-of-the-art accuracy on a challenging and diverse set of molecules and materials while exhibiting remarkable data efficiency. NequIP outperforms existing models with up to three orders of magnitude fewer training data, challenging the widely held belief that deep neural networks require massive training sets. The high data efficiency of the method allows for the construction of accurate potentials using high-order quantum chemical level of theory as reference and enables high-fidelity molecular dynamics simulations over long time scales.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Nickel(ii) complexes based on dithiolate–polyamine binary ligand systems: crystal structures, hirshfeld surface analysis, theoretical study, and catalytic activity study on photocatalytic hydrogen generation

To ascertain the influence of binary ligand systems [1,1-dicyanoethylene-2,2-dithiolate (i-mnt -2 ) and polyamine {tetraen = tris(2-aminoethyl)amine, tren = diethylene triamine and opda = o-phenylenediamine}] on the coordination modes of the Ni(II) metal center and resulting supramolecular architectures, a series of nickel(II) thiolate complexes [Ni(tetraen)(i-mnt)](DMSO) (1), [Ni 2 (tren) 2 (i-mnt) 2 ] (2), and [Ni 2 (i-mnt) 2 (opda) 2 ] n (3) have been synthesized in high yield in one step in water and structurally characterized by single crystal X-ray crystallography and spectroscopic techniques. X-ray diffraction studies disclose the diverse i-mnt -2 coordination to the Ni +2 center in the presence of active polyamine ligands, forming a slightly distorted octahedral geometry (NiN 4 S 2 ) in 1, square planar (NiS 4 ) and distorted octahedral geometries (NiN 6 ) in the bimetallic co-crystallized aggregate of cationic [Ni(tren) 2 ] +2 and anionic [Ni(i-mnt) 2 ] -2 in 2, and a one dimensional (1D) polymeric chain along the [100] axis in 3, having consecutive square planar (NiS 4 ) and octahedral (NiN 6 ) coordination kernels. The N–H···O, N–H···S, N–H···N, N–H···S, N–H···N, and N–H···O type hydrogen bonds stabilize the supramolecular assemblies in 1, 2, and 3 respectively imparting interesting graph-set-motifs. The molecular Hirshfeld surface analyses (HS) and 2D fingerprint plots were utilized for decoding all types of non-covalent contacts in the crystal networks. Atomic HS analysis of the Ni +2 centers reveals significant Ni–N metal–ligand interactions compared to Ni–S interactions. We have also studied the unorthodox interactions observed in the solid state structures of 1–3 by QTAIM and NBO analyses. Moreover, all the complexes proved to be highly active water reduction co-catalysts (WRC) in a photo-catalytic hydrogen evolution process involving iridium photosensitizers, wherein 2 and 3 having a square planar arrangement around the nickel center(s) – were found to be the most active ones, achieving 1000 and 1119 turnover numbers (TON), respectively.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

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 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 OSTI2022

Power System Event Identification with Transfer Learning Using Large-scale Real-world Synchrophasor Data in the United States

The lack of sufficient labeled events and long training time limit the applicability of deep neural network-based power system event identification using synchrophasor data. In this paper, we propose to leverage transfer learning technique to boost the reliability and reduce the required training time of neural classifier for power system event identification. We use the weights of a neural classifier trained on one transmission system as the initial parameters of another neural classifier for a different transmission system. Numerical tests with real-world synchrophasor data from the Eastern and Western Interconnections of the United States show that the proposed transfer learning approach is very effective in not only improving the training reliability but also reducing the training time.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2024

Nanoparticle self-assemblies with modern complexity

Thanks to decades of tireless efforts, nanoparticle assemblies have reached at an extremely high level of controllability, sophistication, and complexity, with new insights provided by integration with graph theory, cutting-edge characterization, and machine learning (ML)-based computation and modeling, as well as with ever-diversifying applications in energy, catalysis, biomedicine, optics, electronics, magnetics, organic biosynthesis, and quantum technology. Nanoparticle assemblies can be crystalline, known as superlattices or supracrystals. Their assembly entails a transition from disorder—dispersed nanoparticles—to order, which can be achieved through classical nucleation pathways or nonclassical pathways via prenucleation precursors or particle aggregation. Further, the periodic lattices allow facile manipulations of electrons, phonons, photons, and even spins, leading to advanced device components and metamaterials. Meanwhile, aperiodic assemblies out of nanoparticles, such as gels, networks, and amorphous solids, also start to attract attentions. Despite the loss of periodicity, symmetry-lowering or symmetry-breaking three-dimensional (3D) structures emerge with unique properties, such as chiroptical activity, topological mechanical strength, and quantum entanglement. Real-space imaging such as electron microscopy and X-ray based tomography methods are utilized to characterize these complex structures, while mathematical tools such as graph theories are in need to describe such complex structures. This issue aims to provide a timely review of the efforts in this greatly broadened materials design space including experiment, simulation, theory, and applications. Nine top experts (and their teams) from four countries deliver six review papers, summarizing fundamental mechanistic understandings of nanoparticle assemblies, highlighted with the developments of state-of-the-art in situ characterization tools and ML-assisted reverse engineering, and newly emergent applications of nanoarchitectures.

36 MATERIALS SCIENCE↗