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DOE OSTI2026

A large-scale benchmarking of deterministic and stochastic derivative-free optimization algorithms

This presentation summarizes our work in the PrOMMiS project on benchmarking of data-driven optimization algorithms and their applications in self-driving laboratories. This work supports the broader project goal of accelerating the identification of promising separation methods and operating conditions for critical minerals separation processes. We present a systematic benchmarking study of 42 data-driven optimization algorithms on a broad collection of 502 test problems. The results identify BAM, GLCCLUSTER, and MULTIMIN as the most effective optimization solvers, with BAM showing the highest overall performance and solving more than 80% of the benchmark problems. The study also shows that no single solver consistently outperforms the others across all problem types, indicating that our future laboratory applications may benefit from using a small set of strong solvers rather than relying on a single method. The presentation also illustrates an in-silico chemical reactor case study showing that data-driven optimization methods can guide autonomous experimentation in a self-driving laboratory and identify optimal operating conditions within a small number of experiments. Overall, the results provide a basis for selecting efficient optimization methods and demonstrate the practical use of data-driven optimization in self-driving laboratory workflows.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Algorithm-guided experimentation for autonomous AI systems in self-driving laboratories

36 MATERIALS SCIENCE↗

DOE OSTI2023

Analysis of Major Benchmark Uncertainties for Fast Metal Assemblies in the ICSBEP Handbook

Not Available

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2025

Impact of recent ENDF nuclear data update, high initial enrichment and high burnup fuel on critical experiments applicability determination via the integral index c k for burnup credit validation

In 2012, NUREG/CR-7109 reported on the validation of burnup credit calculations involving major and minor actinides and major fission products which was investigated for pressurized and boiling water reactor (PWR and BWR) fuel enrichments up to 5 wt% 235 U and assembly-average burnups up to 60 GWd/MTU. Recently, there has been interest in increasing the maximum enrichment used in PWR fuel as high as 8 wt% 235 U and correspondingly increasing the maximum assembly-average burnups to approximately 75 GWd/MTU. These proposed increases in enrichment and burnup necessitate reinvestigation of the validation basis for k eff calculations for this expanded application space. Additionally, the 2012 study was performed by using the Evaluated Nuclear Data File (ENDF)/B-VII.0 nuclear data with the SCALE 6 covariance library, and the effects of using the newly released ENDF/B-VII.1 and ENDF/B-VIII.0 nuclear data and covariance libraries should be evaluated. In this work, published in NUREG/CR-7309 in 2025, the validation assessment was performed consistently with NUREG/CR-7109: modeling irradiated fuel assemblies in the Generic Burnup Credit (GBC)-32 cask defined in NUREG/CR-6747. The TSUNAMI-3D sequence was used to generate sensitivity data for the application model, and the data were compared with sensitivity data from select benchmark models. The integral parameter c k is the metric of similarity used in this study and is consistent with NUREG/CR-7109, where a c k value in excess of 0.8 indicates sufficient similarity for use in validation. A new set of benchmark experiments with sensitivity data has been assembled for this effort. The number of experiments with available sensitivity data is now 2,104, compared to 474 in NUREG/CR-7109. This increase was facilitated by the efforts of the Nuclear Energy Agency to generate sensitivity data for a majority of the experiments in the International Criticality Safety Benchmark Evaluation Project (ICSBEP) Handbook to supplement the data available in the Oak Ridge National Laboratory (ORNL) Verified, Archived Library of Inputs and Data (VALID). The complete set of benchmarks considered here includes experiments for low-enriched uranium (LEU), intermediate enriched uranium (IEU), and a mixture of uranium and plutonium (MIX) from the ICSBEP Handbook and VALID, as well as ORNL models of the Haut Taux de Combustion (HTC) experiments and other potentially relevant models not included in VALID. The updated similarity study shows that none of the extended burnup and higher enrichment combinations considered show a significant decrease in the number of potentially applicable experiments, meaning sufficient critical experiments exist for the validation of BUC criticality safety calculations, with initial enrichments up to 8 wt% 235 U and burnups up to 80 GWd/MTU. Additionally, both the ENDF/B-VII.1 and ENDF/B-VIII.0 nuclear data libraries can be used for validation since the number of critical experiments applicable for validation increases for most cases with the most recent nuclear data compared to the previous one. As in previous BUC validation studies, the French HTC experiments are the most similar in a majority of the application cases studied, especially from representative discharge burnups ranging from 40 to 80 GWd/MTU. In conclusion, these results match the conclusions presented in NUREG/CR-7109 regarding validation of the primary actinides in BUC analyses.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2018

Entanglement signatures of emergent Dirac fermions: Kagome spin liquid and quantum criticality

Quantum spin liquids (QSLs) are exotic phases of matter that host fractionalized excitations. It is difficult for local probes to characterize QSL, whereas quantum entanglement can serve as a powerful diagnostic tool due to its nonlocality. The kagome antiferromagnetic Heisenberg model is one of the most studied and experimentally relevant models for QSL, but its solution remains under debate. In this work, we perform a numerical Aharonov-Bohm experiment on this model and uncover universal features of the entanglement entropy. By means of the density matrix renormalization group, we reveal the entanglement signatures of emergent Dirac spinons, which are the fractionalized excitations of the QSL. This scheme provides qualitative insights into the nature of kagome QSL and can be used to study other quantum states of matter. As a concrete example, we also benchmark our methods on an interacting quantum critical point between a Dirac semimetal and a charge-ordered phase.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Validation and bias quantification of criticality safety codes for SRNS operations

The validation and bias quantification methods employed by the Criticality Safety Engineering group at Savannah River Nuclear Solutions (SRNS) are discussed. Both SCALE and MCNP are validated against benchmark experiments, where these benchmark models have been divided into subgroups representative of the types of fissile material operations at SRNS. A quantification of the bias is made for each subgroup for each code and the three methods employed for quantification are discussed. The bias information is employed directly in the establishment of the Upper Safety Limit (USL) value of the neutron multiplication factor when using standardized documented SRNS methods. A simple example of validation and bias quantification is given and the procedure for setting the USL using the derived bias information is also presented. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2025

Tantalum Experiments in Fully-Reflected Water-Moderated Triangular-Pitched U(6.90)O 2 Fuel Rod Lattices (1.02 cm Pitch)

The United States (US) Department of Energy (DOE) Nuclear Energy Research Initiative funded the design and construction of the Seven Percent Critical Experiment (7uPCX) at Sandia National Laboratories (SNL). The start-up of the experiment facility and the execution of the experiments described here were funded by the DOE Nuclear Criticality Safety Program. The 7uPCX is designed to investigate critical systems with fuel for light water reactors in the enrichment range above 5 % 235 U. The 7uPCX assembly is a water moderated and — reflected array of aluminum-clad U(6.90 %)O 2 fuel rods. Other critical experiments performed in the 7uPCX assembly are documented in LEU-COMP-THERM-078, LEU-COMP-THERM-080, LEU-COMP-THERM 096, LEU- COMP-THERM-097, LEU-COMP-THERM-101, LEU-COMP-THERM-102, and LEU-COMP-THERM-111. Applied interests in neutron-absorbing elements at epithermal and intermediate neutron energy ranges at DOE’s Hanford Site and Savannah River Site were identified through DOE Office of Environmental Management (EM) workshops and needs surveys performed in conjunction with the National Nuclear Security Administration/Nuclear Criticality Safety Program. In response, a team lead by Oak Ridge National Laboratory (ORNL) performed a study evaluating the use of 7uPCX for testing the epithermal cross sections of materials at SNL. This marked the inception of the set of experiments described here. The purpose of these experiments was to measure the effects of tantalum in nearly-critical systems. The tantalum was introduced into the fuel arrays as experiment rods within a central test region. The central test region was designed to target the epithermal neutron energy range by providing a dry cylindrical cavity constructed of aluminum and lined with 0.04 in (0.1016 cm) thick cadmium sheet. The central test region has an outer diameter of 3.75 in (9.525 cm) length of 31 in (78.74 cm) and can hold 85 tantalum rods nominally 0.25 in (0.635 cm) outside diameter and 31.25 in (79.375 cm) long. The critical experiments were done using a set of triangular-pitched grid plates fabricated for these experiments. The grid plate set accommodated a fuel array of a total of 2016 fuel rod positions on a pitch of 0.4 in (1.016 cm) in a series of 21 hexagonal rings positioned around the central test region. The fuel used in these experiments was fabricated using unirradiated 6.90 % enriched UO 2 fuel pellets from fuel elements designed to be used in the internal nuclear superheater section of the Pathfinder boiling water reactor operated in South Dakota by the Northern States Power Company in the 1960s. The fuel elements were obtained from The Pennsylvania State University where they had been stored for many years. The fuel pellets in those fuel elements were removed from the original Incoloy cladding and reclad in 3003 aluminum tubes and end caps for use in the experiments reported here. The eight cases in this experiment series were performed in 2024 in the Sandia Critical Experiments (SCX) at the Sandia Pulsed Reactor Facility by varying the number of fuel rods in the critical assembly. The personnel involved in conducting these experiments included David Ames, Elijah Lutz, Beth Hanson, Patrick Ward, Jason Soares, and Augie Chapa from SNL, as well as Mathieu Dupont and B.J. Marshall from ORNL. Case 1 had no tantalum experiment rods. Case 2 had seven tantalum rods in the center of the central test region. Case 3 had 18 tantalum rods in the third hexagonal ring of the central test region. Case 4 had 19 tantalum rods in the center of the central test region. Case 5 had 30 tantalum rods in the outer most positions of the central test region. Case 6 had 37 tantalum rods in the center of the central test region. Case 7 had 61 tantalum rods in the center of the central test region. Case 8 had 85 tantalum rods filling all positions in the central test region. All eight critical experiments are judged to be acceptable as benchmark experiments.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2016

Titanium and/or Aluminum Rod-Replacement Experiments in Fully-Reflected Water-Moderated Square-Pitched U(6.90)O 2 Fuel Rod Lattices with 0.67 Fuel to Water Volume Ratio (0.800 CM Pitch)

The US Department of Energy (DOE) Nuclear Energy Research Initiative funded the design and construction of the Seven Percent Critical Experiment (7uPCX) at Sandia National Laboratories. The start-up of the experiment facility and the execution of the experiments described here were funded by the DOE Nuclear Criticality Safety Program. The 7uPCX is designed to investigate critical systems with fuel for light water reactors in the enrichment range above 5% 235 U. The 7uPCX assembly is a water-moderated and -reflected array of aluminum-clad square-pitched UO2 fuel rods. The uranium is enriched to 6.90% by mass. Sets of 36 titanium and aluminum experiment rods with the same nominal outside diameter as the fuel rods were fabricated and used as replacements for fuel rods in the array. The twenty-four 7uPCX critical experiments reported here compare the effects of the titanium and aluminum replacement rods on nearly critical fuel rod arrays. The fuel used in these experiments was fabricated using unirradiated UO 2 fuel pellets from fuel elements designed to be used in the internal nuclear superheater section of the Pathfinder boiling water reactor operated in South Dakota by the Northern States Power Company in the 1960s. The fuel elements were obtained from The Pennsylvania State University where they had been stored for many years. The fuel pellets in those fuel elements were removed from the original Incoloy cladding and reclad in 3003 aluminum tubes and end caps for use in the experiments reported here. The nominal outside diameter of the fuel pellets is 0.207 in (0.52578 cm). The nominal outside diameter of the fuel rod cladding is 0.250 in (0.635 cm). The distance between the fuel rods in the square-pitched array is 0.315 in (0.8001 cm). This geometry gives a fuel-to-water volume ratio of 0.67 in the array. The twenty-four critical experiments in this series were performed in 2015 and 2016 at the Sandia Critical Experiments Facility. The first of the experiments had no replacement rods in the array and was intended to provide a baseline against which the experiments containing replacement rods could be compared. Eight critical experiments had titanium replacement rods in various numbers and arrangements near the center of the fuel array. Eight critical experiments had aluminum replacement rods in the same numbers and arrangements as in the eight experiments containing titanium experiment rods. In the final four experiments, fuel rods were removed from a central region of the array so that the pitch of the fuel rods in this part of the array was effectively doubled. This softened the neutron spectrum in the central part of the fuel array. Thirty-six replacement rods in different combinations of titanium and/or aluminum were placed in the interstices created in the center of the array. All twenty-four critical experiments are judged to be acceptable as benchmark experiments.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2013

Simulation of Enhanced Geothermal Systems: A Benchmarking and Code Intercomparison Study

Numerical simulation codes have become critical tools for understanding complex geologic processes, as applied to technology assessment, system design, monitoring, and operational guidance. Recently the need for quantitatively evaluating coupled Thermodynamic, Hydrologic, geoMechanical, and geoChemical (THMC) processes has grown, driven by new applications such as geologic sequestration of greenhouse gases and development of unconventional energy sources. Here we focus on Enhanced Geothermal Systems (EGS), which are man-made geothermal reservoirs created where hot rock exists but there is insufficient natural permeability and/or pore fluids to allow efficient energy extraction. In an EGS, carefully controlled subsurface fluid injection is performed to enhance the permeability of pre-existing fractures, which facilitates fluid circulation and heat transport. EGS technologies are relatively new, and pose significant simulation challenges. To become a trusted analytical tool for EGS, numerical simulation codes must be tested to demonstrate that they adequately represent the coupled THMC processes of concern. This presentation describes the approach and status of a benchmarking and code intercomparison effort currently underway, supported by the U. S. Department of Energy’s Geothermal Technologies Program. This study is being closely coordinated with a parallel international effort sponsored by the International Partnership for Geothermal Technology (IPGT). We have defined an extensive suite of benchmark problems, test cases, and challenge problems, ranging in complexity and difficulty, and a number of modeling teams are applying various simulation tools to these problems. The descriptions of the problems and modeling results are being compiled using the Velo framework, a scientific workflow and data management environment accessible through a simple web-based interface.

benchmark↗

DOE OSTI2012

Development of a HEX-Z Partially Homogenized Benchmark Model for the FFTF Isothermal Physics Measurements

A series of isothermal physics measurements were performed as part of an acceptance testing program for the Fast Flux Test Facility (FFTF). A HEX-Z partially-homogenized benchmark model of the FFTF fully-loaded core configuration was developed for evaluation of these measurements. Evaluated measurements include the critical eigenvalue of the fully-loaded core, two neutron spectra, 32 reactivity effects measurements, an isothermal temperature coefficient, and low-energy gamma and electron spectra. Dominant uncertainties in the critical configuration include the placement of radial shielding around the core, reactor core assembly pitch, composition of the stainless steel components, plutonium content in the fuel pellets, and boron content in the absorber pellets. Calculations of criticality, reactivity effects measurements, and the isothermal temperature coefficient using MCNP5 and ENDF/B-VII.0 cross sections with the benchmark model are in good agreement with the benchmark experiment measurements. There is only some correlation between calculated and measured spectral measurements; homogenization of many of the core components may have impacted computational assessment of these measurements. This benchmark evaluation has been added to the IRPhEP Handbook.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2012

ORNL Neutron Cross-Section Measurements Activities

To support the Nuclear Criticality Safety Program, neutron cross-section measurements have been initiated using GELINA at the European Commission Joint Research Center IRMM. Concerns about data deficiencies in some existing cross-section evaluations from libraries such as ENDF/B, JEFF, or JENDL for nuclear criticality calculations have been the prime motivator for new cross section measurements. Over the past years, many problems with existing nuclear data have been emerging. An example is the use of the evaluated neutron cross-section data for tungsten in nuclear criticality safety calculations, which exhibit discrepancies in benchmark calculations and show the need for reliable covariance data. We recently measured the neutron total and capture cross sections of 182,183,184,186 W, 63,65 Cu, and natural calcium in the neutron energy range from 100 eV to several hundred keV. This will help to improve the representation of the cross sections since most of the available evaluated data rely only on old measurements. Besides, most of the evaluations in the nuclear data libraries are missing high-fidelity covariance data. New covariance data for the libraries can only be created by a reevaluation of the cross-section data; however, sometimes this impossible because the data used in the analysis and evaluations are no longer available. In such cases, this shortfall can be overcome only by new experimental data included in a new evaluation.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2015

Point kinetics and coupled neutron transport - CFD modeling of criticality excursions in fissile solutions - 14584

The UK version of the CRITEX code is used to analyze criticality transients in Uranyl nitrate fissile solutions in the TRACY experimental facility. The CRITEX model consists of a point kinetics model of neutronic behavior coupled to a 1D thermal hydraulic model of a cylindrical system. The model is found to estimate the magnitude of the first power peak well. It is also found to be capable of representing subsequent oscillations if the bubble rise speed is suitably adjusted. The need to adjust the rise speed prevents the code from having a fully predictive capability, however with appropriate benchmarking the code is a useful tool for parametric studies. Imperial College's FETCH code consists of a coupling of the EVENT transient radiation transport code to the FLUIDITY CFD code. The EVENT code is an even parity Pn code for transient neutron and photon transport. The FLUIDITY code is a CFD code capable of handling multi-phase fluid flows in 2D and 3D. This includes modeling of the nucleation, growth and transport of radiolytic gas bubbles. The FETCH code is used to model axisymmetric transients in fissile solutions in the TRACY experimental facility. The use of a 2D CFD calculation allows inhomogeneous phenomena to be studied. The power is found to be deposited heterogeneously in the fluid, resulting in an inhomogeneous distribution of radiolytic gas bubbles, which is subsequently homogenized by natural convection. The mechanistic modeling in the FETCH code holds the promise of a fully predictive capability for criticality excursion analysis, based on the modeling of bubble nucleation, growth and advection by the liquid. Further development of the modeling is required and this is discussed in the paper. The multi-dimensional analysis provides important insights into the transient behavior. (authors)

42 ENGINEERING↗

DOE OSTI2019

miniVite: A Graph Analytics Benchmarking Tool for Massively Parallel Systems

Benchmarking of high performance computing sys-tems can help provide critical insights for ef?cient design of computing systems and software applications. Although a large number of tools for benchmarking exist, there is a lack of rep-resentative benchmarks for the class of irregular computations as exempli?ed by graph analytics. In this paper, we propose miniVite as a representative graph analytics benchmark tool to test a variety of distributed-memory systems. Graph clustering, popularly known as community detection, is a prototypical graph operation used in numerous scienti?c computing and analytics applications. The goal of clustering is to partition a graph into clusters (or communities) such that each cluster consists of vertices that are densely connected within the cluster and sparsely connected to the rest of the graph. Modu-larity optimization is a popular technique for identifying clusters in a graph. Ef?cient parallelization of modularity optimization-based algorithms is challenging. One successful approach was conceived in Vite, a distributed-memory implementation of the Louvain algorithm that incorporates several heuristics. We introduce miniVite as a representative but simpli?ed variant of Vite, to serve as a prototypical graph analytics benchmarking tool. Unlike other graph-based methods such as breadth-?rst search and betweenness centrality, miniVite represents highly complex computational patterns stressing a variety of system features, which can provide crucial insight for co-design of future computing systems.

community detection, parallel, MPI↗

DOE OSTI2025

NCSP Outlook and Interest for Collaboration on HST Experiments [Slides]

The majority of the NCSP budget goes to Integral Experiments. The goal is to produce needed integral data for criticality safety needs in DOE, largely resulting in ICSBEP benchmarks. NCSP has a well defined process for allocating funding through proposals and expert review. NCSP is a fairly small program and funding is prioritized for experiments that would address DOE criticality safety needs. The majority of the currently identified DOE criticality safety needs are HEU and Pu systems. NCSP has a formal mechanism to ensure quality and benefit through the phase gates and approvals within the CED process.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2018

Pulse-Burst PIV of an Impulsively Started Cylinder in a Shock Tube for Re > 10 5

Here, the impulsive start of a circular cylinder in a shock tube was characterized with time-resolved particle image velocimetry measurements (TR-PIV) using a pulse-burst laser. Three Reynolds numbers Re of 1.07 × 10 5 , 1.63 × 10 5 and 2.46 × 10 5 were studied adding insight into the transient process in the vicinity of the drag crisis. One symmetric vortex pair was shed from the cylinder at the lower Reynolds number prior to the wake going asymmetric in a fashion analogous to studies at lower Re. At Re ≥ 1.63 × 10 5 , two or more symmetric vortex pairs occurred prior to asymmetry and the eventual transition to a von Kármán vortex street. The non-dimensional rise time for vortex shedding to begin, as quantified by wavelet analysis, was found to be lower at the two higher Re. Finally, the study indicates a transformation in the impulsive wake to occur at Re near the critical regime and may serve as a benchmark for high Re numerical solutions.

42 ENGINEERING↗

DOE OSTI2026

Technoeconomic analysis of hydrogen storage using 1,4-butanediol (BDO)/γ-butyrolactone (GBL) as a stationary backup power system

Liquid organic hydrogen carriers (LOHCs) are compounds that store and release hydrogen in stable forms at high density. While one-way carriers such as methanol and ammonia have gained attention, their economic advantages are often realized from their use as an export product and direct use as a fuel. Liquid carrier materials that can instead be cycled for energy storage have promise for stationary power applications. In particular, the reversible LOHC system 1,4-butanediol (BDO, H 2 -rich) and gamma-butyrolactone (GBL, H 2 -lean) has a lower enthalpy of dehydrogenation compared to conventional cyclic hydrocarbons and can utilize non-precious metal copper-based catalysts. Here, in this study, BDO/GBL system capital and operating expenses are characterized for vapor phase versus liquid phase hydrogenation and dehydrogenation in a 10 MW backup power application corresponding to sizing of Tier 2 datacenters as well as other critical infrastructure such as hospitals. Costs are benchmarked against two incumbent technologies: a well-established methylcyclohexane/toluene carrier system and compressed gas storage. BDO/GBL storage costs are found to differ substantially between operating modes, with liquid phase hydrogenation coupled with liquid phase dehydrogenation leading to the lowest LCOS of $\$$4.58/kg H 2 in the absence of byproduct formation. In this bounding case, LCOS for the BDO/GBL system is lower than for MCH/TOL ($\$$6.97/kg H 2 ) and compressed gas ($\$$8.48/kg H 2 at 170 bara and $\$$12.05/kg H 2 at 350 bara). However, escalating costs of carrier replacement due to byproduct formation (ranging from an added $\$$6–11/kg H 2 ) illustrate the need for highly selective catalysts to ensure BDO/GBL carrier viability.

BDO/GBL↗

DOE OSTI2026

A Robust Methodology to Elucidate Kinetics of Room Temperature Electrochemical Propane Adsorption on Platinum

Electrocatalytic activation of alkanes can further decarbonize chemical manufacturing by leveraging affordable renewable electricity and readily available shale gas reserves in the United States. Earlier works have identified the unique role of Pt in adsorbing and activating alkanes, like propane, at room temperature in acidic, aqueous electrolytes, revealing spontaneous formation of deeply dehydrogenated propane-derived surface species with an intact C 3 - backbone. Although an adsorption mechanism was hypothesized, it has not been explicitly investigated to date, preventing the quantification of kinetic rate parameters. A robust methodology to investigate and benchmark propane adsorption kinetics on Pt is critical for the rational design of electrocatalysts that exhibit higher selectivity toward desired partially oxidized products. Herein, we analyze an oxidative current transience that appears during the adsorption of propane on Pt in aqueous electrochemical conditions and develop a methodology that elucidates the adsorption mechanism and enables quantification of rate parameters such as order dependences and apparent activation barriers. This method yields an expected first-order dependence with respect to propane concentration at low coverage and reveals a second-order dependence with respect to the concentration of surface active sites. Additionally, the apparent activation barrier for propane adsorption was calculated using an Arrhenius analysis of the current transience under temperature control. The experimentally measured activation barrier of 35 kJ mol –1 is in excellent agreement with the theoretical barrier calculated by density functional theory (DFT). The kinetic analysis was extended, via the use of transition state theory, to extract entropy and enthalpy of activation, yielding consistent results with the proposed two-step adsorption mechanism and DFT calculations. These results demonstrate reliable quantification of kinetic parameters for electrocatalytic activation of C–H bonds in alkanes that can be employed for rational catalyst development for a versatile range of electrocatalytic conditions.

alkane activation↗

DOE OSTI2022

A multi-scale time-series dataset with benchmark for machine learning in decarbonized energy grids

The electric grid is a key enabling infrastructure for the ambitious transition towards carbon neutrality as we grapple with climate change. With deepening penetration of renewable resources, the reliable operation of the electric grid becomes increasingly challenging. In this paper, we present PSML, a first-of-its-kind open-access multi-scale time-series dataset, to aid in the development of data-driven machine learning (ML)-based approaches towards reliable operation of future electric grids. The dataset is synthesized from a joint transmission and distribution electric grid to capture the increasingly important interactions and uncertainties of the grid dynamics, containing power, voltage and current measurements over multiple spatio-temporal scales. Using PSML, we provide state-of-the-art ML benchmarks on three challenging use cases of critical importance to achieve: (i) early detection, accurate classification and localization of dynamic disturbances; (ii) robust hierarchical forecasting of load and renewable energy; and (iii) realistic synthetic generation of physical-law-constrained measurements. We envision that this dataset will provide use-inspired ML research in safety-critical systems, while simultaneously enabling ML researchers to contribute towards decarbonization of energy sectors.

54 ENVIRONMENTAL SCIENCES↗