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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Modern chemical graph theory

Abstract Graph theory has a long history in chemistry. Yet as the breadth and variety of chemical data is rapidly changing, so too do graph encoding methods and analyses that yield qualitative and quantitative insights. Using illustrative cases within a basic mathematical framework, we showcase modern chemical graph theory's utility in Chemists' analysis and model development toolkit. The encoding of both experimental and simulation data is discussed at various levels of granularity of information. This is followed by a discussion of the two major classes of graph theoretical analyses: identifying connectivity patterns and partitioning methods. Measures, metrics, descriptors, and topological indices are then introduced with an emphasis upon enhancing interpretability and incorporation into physical models. Challenging data cases are described that include strategies for studying time dependence. Throughout, we incorporate recent advancements in computer science and applied mathematics that are propelling chemical graph theory into new domains of chemical study. This article is categorized under: Molecular and Statistical Mechanics > Molecular Dynamics and Monte‐Carlo Methods Structure and Mechanism > Computational Materials Science Structure and Mechanism > Molecular Structures

Leite, Leonardo S. G.↗
DOE OSTI2026

Emerging anomaly detection techniques for electronic health records: A survey

Background Anomaly detection in electronic health records (EHRs) is a cornerstone of biomedical informatics, with direct implications for patient safety, clinical decision-making, and the prevention of healthcare fraud. Once guided primarily by simple rule-based methods, the field has advanced rapidly, driven by increased computing power, richer and more detailed health data, and the rise of machine learning and deep learning techniques. The objective of this paper is to provide a comprehensive overview of modern approaches to detecting anomalies in EHRs, outlining their strengths, limitations, and relevance to key healthcare challenges. We review traditional statistical methods alongside newer ML- and DL-based strategies and hybrid models, with particular attention to how these techniques support transparency and build clinical trust. Methods This paper presents a thorough and critical survey through systematic review (PRISMA-based) of the latest anomaly detection strategies in time-sequence data domains within electronic health record systems. Results We explore a broad spectrum of methodologies, including statistical models, supervised and unsupervised learning approaches, hybrid frameworks, and state-of-the-art ML-based techniques that collectively advance the precision and scalability of detecting anomalies in complex clinical datasets. In addition to mapping current capabilities, we address the enduring challenges that hinder widespread implementation and provide a forward-looking perspective on the future of anomaly detection in the data-rich landscape of modern healthcare. Summary The advancement in AI-based approaches is reported along with the basic principles of the individual approaches and their applicability. The increased availability of high-quality data, advancements in DL approaches, and enhanced computation power are leading to more frequent adaptation of DL-based approaches. Emerging DL-based approaches that have been adapted in other domains or recently applied in the EHR domain are also discussed in detail. Although DL-based approaches can improve model predictions by incorporating comorbidities, their application is limited in low-frequency data domains (e.g., when the total available data remains in the single digits). Therefore, the user must carefully consider the application based on data availability.

Anomaly detection↗
DOE OSTI2025

HDF5 in the exascale era: Delivering efficient and scalable parallel I/O for exascale applications

Accurately modeling real-world systems requires scientific applications at exascale to generate massive amounts of data and manage data storage efficiently. However, parallel input and output (I/O) faces challenges due to new application workflows and the state-of-the-art memory, interconnect, and storage architectures considered in exascale designs. The storage hierarchy has expanded with node-local persistent memory, solid-state storage, and traditional disk and tape-based storage, thus requiring efficiency at each layer and much more efficient data movement among these layers. This paper discusses how the ExaHDF5 project improved the I/O performance and data management for exascale architectures by enhancing HDF5, a widely used parallel I/O library. The team developed an Asynchronous I/O Virtual Object Layer (VOL) connector that allowed overlapping I/O with computation. They also created a Cache VOL to complement asynchronous I/O by incorporating fast storage layers, such as burst buffer and node-local storage, into the parallel I/O workflow through caching and staging data. Additionally, the team enabled data aggregation and I/O at the node level by using a Subfiling Virtual File Driver (VFD). To demonstrate superior I/O performance with HDF5 at exascale, the ExaHDF5 team collaborated with several exascale applications. In this paper, we show I/O performance improvements for three applications: Cabana (a particle-based simulation library), EQSIM (a regional earthquake simulation software), and E3SM (a climate system modeling library).

Asynchronous I/Ol↗
DOE OSTI2026

Knowledge-guided learning with curated prior genetic biomarkers for robust model interpretation

Abstract Motivation Knowledge-guided learning offers effective and robust model training strategies in data-scarce settings by incorporating established domain knowledge, thereby enhancing generalization, robustness, and interpretability. By contrast, conventional deep learning approaches rely purely on data-driven learning, which can limit robust model interpretability, particularly in high-dimensional settings with limited size samples. In computational biology, knowledge-guided learning has primarily leveraged network- and structural-based knowledge, leading to biologically interpretable representations and enhanced predictive performance compared to conventional approaches. However, curated biomarkers, one of the most accessible forms of biological knowledge, remain largely unexplored within knowledge-guided paradigms. Results In this study, we propose a model-agnostic training paradigm, Biomarker-driven Explainable Prior-guided Learning (BioExPL), that can be applied to any neural networks that incorporates curated prior knowledge. BioExPL enforces neural networks to reflect curated biomarker priors in their latent representations through a novel knowledge-alignment loss. BioExPL consistently demonstrated significantly improved predictive performance and enhanced model interpretability with minimized computational overhead in simulation studies and intensive experiments on multiple cancer datasets. BioExPL not only integrates prior curated knowledge into the model but also accurately identifies unknown associated signals additionally. BioExPL is model-agnostic and domain-independent, enabling its integration into diverse neural network architectures. Availability and implementation The open-source is publicly available at: https://github.com/datax-lab/BioExPL.

Baek, Beomsu [Department of Computer Science, Univ↗
DOE OSTI2020

Efficient 3-D velocity model building using joint inline and crossline plane-wave wave-equation migration velocity analyses

SUMMARY Wave-equation migration velocity analysis (WEMVA) is an image-domain inversion method for velocity model building. Automatic plane-wave WEMVA (PWEMVA) calculates the moveouts of plane-wave common-image gathers (CIGs) by searching a best-fitting parabola with semblance analysis and backprojects residual CIG moveouts into wavefield wave paths with a reflection tomographic kernel. However, 3-D PWEMVA is very computationally expensive because 3-D reflection tomographic inversion requires at least five 3-D reverse-time migrations per iteration and stores two types of source wavefields at model boundaries. We develop a joint inline and crossline PWEMVA method for efficient 3-D velocity model building. We alternatively implement the inline and crossline PWEMVAs with a constraint for each other, in which we iteratively construct the 3-D velocity model update through 1-D spline interpolation of 2-D gradients. The inline and crossline joint inversion is practical since PWEMVA only inverts for low-wavenumber velocity perturbations along wave paths, and the method can take less than 1 per cent of the computational cost of full 3-D PWEMVA. To construct unaliased plane waves for our joint inline and crossline PWEMVA, we develop a 3-D data interpolation method in the frequency–wavenumber (FK) domain to recover regularly and randomly missing traces. The method minimizes the misfit on sufficiently localized data subsets with iterative optimal step lengths and a gradient preconditioner that iteratively selects dominant dips along different azimuths. In numerical experiments, we use a 3-D synthetic seismic data set and a land 3-D field seismic data set acquired at the Farnsworth CO2-EOR (enhanced oil recovery) field to demonstrate the efficacy of our velocity model building and data interpolation methods.

Liu, Xuejian↗
DOE OSTI2025

Carbon Dioxide Removal Measurement, Reporting, and Verification Simulation toolkit (CDR MRVSim) v0.1

CDR MRVSim is a statistical software toolkit for techno-economic analysis of measurement, reporting, and verification of multiple carbon dioxide removal technologies. The current version applies Monte Carlo simulation to existing datasets estimate the cost and uncertainty of measuring the soil organic carbon (SOC) content of agricultural land, accounting for multiple sources of uncertainty, using data from field measurements. We are planning to incorporate enhanced rock weathering and other technologies into the software. The current model leverages existing data to characterize underlying variability in soil organic carbon and related parameters, including bulk density, in an agricultural field attempting to increase its SOC. We then simulate baseline and post-intervention "measurement campaigns" in which some number of SOC and bulk density measurements are conducted using a selected technology. This enables estimates of the cost and accuracy of measuring changes in SOC in the simulated field. The primary advantages over similar software are: 1) ability to quantify tradeoffs between cost and uncertainty in MRV across a range of possible MRV approaches 2) focus on guiding development of novel sensors by determining desirable sets of characteristics

Sherwin, Evan [Lawrence Berkeley National Laborato↗
DOE OSTI2025

Interacting dark sector within ETHOS: Cosmological constraints from SPT cluster abundance with DES and HST weak lensing data

We use galaxy cluster abundance measurements from the South Pole Telescope enhanced by multicomponent matched filter confirmation and complemented with mass information obtained using weak-lensing data from Dark Energy Survey Year 3 (DES Y3) and targeted Hubble Space Telescope observations for probing deviations from the cold dark matter paradigm. Concretely, we consider a class of dark sector models featuring interactions between dark matter (DM) and a dark radiation (DR) component within the framework of the effective theory of structure formation (ETHOS). We focus on scenarios that lead to power suppression over a wide range of scales, and thus can be tested with data sensitive to large scales, as realized, for example, for DM–DR interactions following from an unbroken non-Abelian 𝑆⁢𝑈⁡(𝑁) gauge theory (interaction rate with power-law index 𝑛 = 0 within the ETHOS parametrization). Cluster abundance measurements are mostly sensitive to the amount of DR interacting with DM, parametrized by the ratio of DR temperature to the cosmic microwave background (CMB) temperature, 𝜉 DR = 𝑇 DR /𝑇 CMB . We find an upper limit 𝜉 DR < 17% at 95% credibility. When the cluster data are combined with Planck 2018 CMB data along with baryon acoustic oscillation (BAO) measurements we find 𝜉 DR < 10%, corresponding to a limit on the abundance of interacting DR that is around 3 times tighter than that from CMB + BAO data alone. We also discuss the complementarity of weak lensing informed cluster abundance studies with probes sensitive to smaller scales, explore the impact on our analysis of massive neutrinos, and comment on a slight preference for the presence of a nonzero interacting DR abundance, which enables a physical solution to the 𝑆 8 tension.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Weak-form latent space dynamics identification

Recent work in data-driven modeling has demonstrated that a weak formulation of model equations enhances the noise robustness of a wide range of computational methods. In this paper, we demonstrate the power of the weak form to enhance the LaSDI (Latent Space Dynamics Identification) algorithm, a recently developed data-driven reduced order modeling technique. We introduce a weak form-based version WLaSDI (Weak-form Latent Space Dynamics Identification). WLaSDI first compresses data, then projects onto the test functions and learns the local latent space models. Notably, WLaSDI demonstrates significantly enhanced robustness to noise. With WLaSDI, the local latent space is obtained using weak-form equation learning techniques. Compared to the standard sparse identification of nonlinear dynamics (SINDy) used in LaSDI, the variance reduction of the weak form guarantees a robust and precise latent space recovery, hence allowing for a fast, robust, and accurate simulation. We demonstrate the efficacy of WLaSDI vs. LaSDI on several common benchmark examples including viscid and inviscid Burgers', radial advection, and heat conduction. For instance, in the case of 1D inviscid Burgers' simulations with the addition of up to 100% Gaussian white noise, the relative error remains consistently below 6% for WLaSDI, while it can exceed 10,000% for LaSDI. Similarly, for radial advection simulations, the relative errors stay below 15% for WLaSDI, in stark contrast to the potential errors of up to 10,000% with LaSDI. Moreover, speedups of several orders of magnitude can be obtained with WLaSDI. For example applying WLaSDI to 1D Burgers' yields a 140X speedup compared to the corresponding full order model.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

An Integrative Model for Soil Biogeochemistry and Methane Processes. II: Warming and Elevated CO 2 Effects on Peatland CH 4 Emissions

Peatlands are one of the largest natural sources for atmospheric methane (CH 4 ), a potent greenhouse gas. Climate warming and elevated atmospheric carbon dioxide (CO 2 ) are two important environmental factors that have been confirmed to stimulate peatland CH 4 emissions; however, the mechanisms underlying enhanced emissions remain elusive. A data-model integration approach was applied to understand the CH 4 processes in a northern temperate peatland under a gradient of warming and doubled atmospheric CO 2 concentration. We found that warming and elevated CO 2 stimulated CH 4 emissions through different mechanisms. Warming initially stimulated but then suppressed vegetative productivity while stimulating soil organic matter (SOM) mineralization and dissolved organic carbon (DOC) fermentation, which led to higher acetate production and enhanced acetoclastic and hydrogenotrophic methanogenesis. Warming also enhanced surface CH 4 emissions, which combined with warming-caused decreases in CH 4 solubility led to slightly lower dissolved CH 4 concentrations through the soil profiles. Elevated CO 2 enhanced ecosystem productivity and SOM mineralization, resulting in higher DOC and acetate concentrations. Higher DOC and acetate concentrations increased acetoclastic and hydrogenotrophic methanogenesis and led to higher dissolved CH 4 concentrations and CH 4 emissions. Both warming and elevated CO 2 had minor impacts on CH 4 oxidation. A meta-analysis of warming and elevated CO 2 impacts on carbon cycling in wetlands agreed well with a majority of the modeled mechanisms. Finally, this mechanistic understanding of the stimulating impacts of warming and elevated CO 2 on peatland CH 4 emissions enhances our predictability on the climate-ecosystem feedback.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Deep learning with mixup augmentation for improved pore detection during additive manufacturing

In additive manufacturing (AM), process defects such as keyhole pores are difficult to anticipate, affecting the quality and integrity of the AM-produced materials. Hence, considerable efforts have aimed to predict these process defects by training machine learning (ML) models using passive measurements such as acoustic emissions. This work considered a dataset in which keyhole pores of a laser powder bed fusion (LPBF) experiment were identified using X-ray radiography and then registered both in space and time to acoustic measurements recorded during the LPBF experiment. Due to AM’s intrinsic process controls, where a pore-forming event is relatively rare, the acoustic datasets collected during monitoring include more non-pores than pores. In other words, the dataset for ML model development is imbalanced. Moreover, this imbalanced and sparse data phenomenon remains ubiquitous across many AM monitoring schemes since training data is nontrivial to collect. Hence, we propose a machine learning approach to improve this dataset imbalance and enhance the prediction accuracy of pore-labeled data. Specifically, we investigate how data augmentation helps predict pores and non-pores better. This imbalance is improved using recent advances in data augmentation called Mixup, a weak-supervised learning method. Convolutional neural networks (CNNs) are trained on original and augmented datasets, and an appreciable increase in performance is reported when testing on five different experimental trials. When ML models are trained on original and augmented datasets, they achieve an accuracy of 95% and 99% on test datasets, respectively. We also provide information on how dataset size affects model performance. Lastly, we investigate the optimal Mixup parameters for augmentation in the context of CNN performance.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Deep learning with mixup augmentation for improved pore detection during additive manufacturing

In additive manufacturing (AM), process defects such as keyhole pores are difficult to anticipate, affecting the quality and integrity of the AM-produced materials. Hence, considerable efforts have aimed to predict these process defects by training machine learning (ML) models using passive measurements such as acoustic emissions. This work considered a dataset in which keyhole pores of a laser powder bed fusion (LPBF) experiment were identified using X-ray radiography and then registered both in space and time to acoustic measurements recorded during the LPBF experiment. Due to AM’s intrinsic process controls, where a pore-forming event is relatively rare, the acoustic datasets collected during monitoring include more non-pores than pores. In other words, the dataset for ML model development is imbalanced. Moreover, this imbalanced and sparse data phenomenon remains ubiquitous across many AM monitoring schemes since training data is nontrivial to collect. Hence, we propose a machine learning approach to improve this dataset imbalance and enhance the prediction accuracy of pore-labeled data. Specifically, we investigate how data augmentation helps predict pores and non-pores better. This imbalance is improved using recent advances in data augmentation called Mixup, a weak-supervised learning method. Convolutional neural networks (CNNs) are trained on original and augmented datasets, and an appreciable increase in performance is reported when testing on five different experimental trials. When ML models are trained on original and augmented datasets, they achieve an accuracy of 95% and 99% on test datasets, respectively. We also provide information on how dataset size affects model performance. Lastly, we investigate the optimal Mixup parameters for augmentation in the context of CNN performance.

42 ENGINEERING↗
DOE OSTI2024

A Review of Edge Computing Technology and Its Applications in Power Systems

Recent advancements in network-connected devices have led to a rapid increase in the deployment of smart devices and enhanced grid connectivity, resulting in a surge in data generation and expanded deployment to the edge of systems. Classic cloud computing infrastructures are increasingly challenged by the demands for large bandwidth, low latency, fast response speed, and strong security. Therefore, edge computing has emerged as a critical technology to address these challenges, gaining widespread adoption across various sectors. This paper introduces the advent and capabilities of edge computing, reviews its state-of-the-art architectural advancements, and explores its communication techniques. A comprehensive analysis of edge computing technologies is also presented. Furthermore, this paper highlights the transformative role of edge computing in various areas, particularly emphasizing its role in power systems. It summarizes edge computing applications in power systems that are oriented from the architectures, such as power system monitoring, smart meter management, data collection and analysis, resource management, etc. Additionally, the paper discusses the future opportunities of edge computing in enhancing power system applications.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2024

Model emulation and closure tests for (3+1)D relativistic heavy-ion collisions

In nuclear and particle physics, reconciling sophisticated simulations with experimental data is vital for understanding complex systems like the Quark Gluon Plasma (QGP) generated in heavy ion collisions. However, computational demands pose challenges, motivating using Gaussian Process emulators for efficient parameter extraction via Bayesian calibration. We conduct a comparative analysis of Gaussian Process emulators in heavy-ion physics to identify the most adept emulator for parameter extraction with minimal uncertainty. Furthermore, our study contributes to advancing computational techniques in heavy-ion physics, enhancing our ability to interpret experimental data and understand QGP properties.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Crowd cluster data in the USA for analysis of human response to COVID-19 events and policies

We provide data on daily social contact intensity of clusters of people at different types of Points of Interest (POI) by zip code in Florida and California. This data is obtained by aggregating fine-scaled details of interactions of people at the spatial resolution of 10 m, which is then normalized as a social contact index. We also provide the distribution of cluster sizes and average time spent in a cluster by POI type. This data will help researchers perform fine-scaled, privacy-preserving analysis of human interaction patterns to understand the drivers of the COVID-19 epidemic spread and mitigation. Current mobility datasets either provide coarse-level metrics of social distancing, such as radius of gyration at the county or province level, or traffic at a finer scale, neither of which is a direct measure of contacts between people. We use anonymized, de-identified, and privacy-enhanced location-based services (LBS) data from opted-in cell phone apps, suitably reweighted to correct for geographic heterogeneities, and identify clusters of people at non-sensitive public areas to estimate fine-scaled contacts.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

Cost of Fish Exclusion and Passage Technologies for Hydropower

Hydropower represents a reliable source of renewable energy and accounts for approximately 7% of the total electrical generation in the United States. Future expansion of hydropower is likely to be in the form of either smaller new stream development projects or powering existing non-powered dams. For these new projects to be successful, careful analysis of risks, costs, and uncertainty to offset reduced power production as well as ensuring the protection and safe passage of migratory fish to gain public support, will be required. Exclusion and passage are two common approaches to protect fish from entrainment and impingement at hydropower facilities. The thresholds for entrainment risk and requirements for exclusion and passage often differ depending on the species involved, the characteristics of the facility, and the goals of stakeholders. While the costs associated with environmental mitigations represent a large proportion of the total costs required for the licensing of hydropower facilities, little quantitative information is present within the literature regarding the specific costs of fish exclusion and passage. Working with FOA awardee Natel Energy, scientists at Oak Ridge National Laboratory were tasked with assessing the capital construction costs for downstream fish exclusion and passage infrastructure. This report used keyword searches of an existing environmental mitigation cost data set and manual extraction of additional cost data associated with protection, mitigation, and enhancement (PM&E) measures related to positive barrier screening and passage from regulatory licensing documents available in the Federal Energy Regulatory Commission (FERC) eLibrary. This approach yielded a total of 50 PM&E mitigation measures with estimated capital construction costs pertaining to positive barrier screens, 142 pertaining to passage studies, and 26 pertaining to passage-related studies. PM&E measures associated with positive barrier screens represented <10% of the 171 total FERC project dockets available in the data set. These data were highly skewed toward conventional relicensing projects, as <7% were associated with new stream development (NSD) projects. Results from these data indicate highly variable costs associated with fish screening, with flow-normalized costs one to two orders of magnitude higher for screening with the highest exclusion capability (≤0.09 in. spacing) compared with coarser screening (1 to 2 in.). Furthermore, estimated capital costs of passage infrastructure were positively related to the scale of the project based on installed capacity for some, but not all, types of passage. These data provide an initial baseline for estimating exclusion and passage costs for hydropower development and may help developers consider options for more fish-friendly generation technologies, though gaps remain relating to a lack of data, particularly for NSD projects. More data may still be available within the FERC eLibrary, but significant effort will be required to manually identify and extract the data for future analyses.

13 HYDRO ENERGY↗
DOE OSTI2022

Foam Fracturing Study for Stimulation Development of Enhanced Geothermal Systems

This is a final technical report for the project: Foam Fracturing Study for Stimulation Development of Enhanced Geothermal Systems (EGS). The goal is to demonstrate the feasibility of foam fracturing in EGS applications. The project, led by Oak Ridge National Laboratory (ORNL), was conducted in collaboration with Temple University. The report describes the research activities with Task 1 at ORNL: foam fracturing testing system development and experimental study on foam fracturing, and Task 2 at Temple University: foam testing and foam characterization. Main findings are: 1. A foam fracturing test system has been developed at ORNL, which can be used to perform foam fracturing under pressure up to 6,000 psi. The system monitors foam density during fracturing online and is capable of testing materials in both monotonic and cyclic (up to 50 Hz) injections. 2. Foam fracturing tests were carried out on Charcoal black granite specimens with a blind borehole to the middle length. Two diameters of blind borehole were tested; G2 series: 9.53 mm and G3 series: 4.76 mm. N2-in-water foam was used with AOS as a surfactant. 3. There was a hole-size effect on fracture initiation pressure. The effect is smaller in the case of foam, which was influenced by the high penetrability of gas in foam. Breakdown pressure showed a behavior just as that of fracture pressure; namely an increased value for small hole samples, while the effect in water fracture was more impressive than in foam fracture. 4. Water mass was reduced in foam fracturing within similar range of breakdown pressures. In G2 series, it was decreased from 10.44 g for water fracturing to 5.17 g, representing more than 50% water reduction. Therefore, there is the potential to reduce water use in EGS stimulation through foam fracturing. 5. Use of cyclic injection has the potential to reduce the breakdown pressure and seismicity in EGS application. Experiments using 4-s cycle period found that specimens can be fractured with a low number of cycles. The fatigue pressure was approximately 64 - 77% of monotonic breakdown pressure for water fracturing and 58 - 94% of the breakdown pressure for foam fracturing. 6. A foam stability testing system has been developed that can test foam at 220 Deg C to 2,000 psi. Tested components of candidate foams included two gases: N2 and CO2; 4 surfactants: AOS, SDS, NP-40 and CTAC; 5 stabilizing agents: guar, bentonite clay, borate salt, silica NPs, and GO. 7. N2 and AOS provided the most stable performance over the tested ranges. Furthermore, the AOS foam with stabilizing agents of guar and borate salt (crosslinker) offered the highest half-life of 20 minutes at 200 Deg C and 1,000 psi. 8. Arrhenius equation and modified power law have been demonstrated to fit well the half-time vs. temperature and pressure data, respectively. These relations can be useful to provide the suggestion for future foam stability study. This submission contains the supporting data developed during the project: 1) A final technical report 2) Granite fracturing data in monotonic and cyclic injections with water and N2 foam Foam performance data in various temperatures and pressures, including half-time, is submitted separately.

15 GEOTHERMAL ENERGY↗
DOE OSTI2020

Enhancing Streamflow Forecast and Extracting Insights Using Long-Short Term Memory Networks With Data Integration at Continental Scales

Recent observations with varied schedules and types (moving average, snapshot, or regularly spaced) can help to improve streamflow forecasts, but it is challenging to integrate them effectively. Based on a long short-term memory (LSTM) streamflow model, we tested multiple versions of a flexible procedure we call data integration (DI) to leverage recent discharge measurements to improve forecasts. DI accepts lagged inputs either directly or through a convolutional neural network unit. DI ubiquitously elevated streamflow forecast performance to unseen levels, reaching a record continental-scale median Nash-Sutcliffe Efficiency coefficient value of 0.86. Integrating moving-average discharge, discharge from the last few days, or even average discharge from the previous calendar month could all improve daily forecasts. Directly using lagged observations as inputs was comparable in performance to using the convolutional neural network unit. Importantly, we obtained valuable insights regarding hydrologic processes impacting LSTM and DI performance. Before applying DI, the base LSTM model worked well in mountainous or snow-dominated regions, but less well in regions with low discharge volumes (due to either low precipitation or high precipitation-energy synchronicity) and large interannual storage variability. DI was most beneficial in regions with high flow autocorrelation: it greatly reduced baseflow bias in groundwater-dominated western basins and also improved peak prediction for basins with dynamical surface water storage, such as the Prairie Potholes or Great Lakes regions. However, even DI cannot elevate performance in high-aridity basins with 1-day flash peaks. Despite this limitation, there is much promise for a deep-learning-based forecast paradigm due to its performance, automation, efficiency, and flexibility.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Investigation of octupole collectivity near the A = 72 shape-transitional point

Enhanced octupole collectivity is expected in the neutron-deficient Ge, Se and Kr isotopes with neutron number N ≈ 40 and has indeed been observed for 70,72 Ge. Shape coexistence and configuration mixing are, however, a notorious challenge for theoretical models trying to reliably predict octupole collectivity in this mass region, which is known to feature rapid shape changes with changing nucleon number and spin of the system. To further investigate the microscopic configurations causing the prolate-oblate-triaxial shape transition at A ≈ 72 and their influence on octupole collectivity, the rare isotopes 72 Se and 74,76 Kr were studied via inelastic proton scattering in inverse kinematics. While significantly enhanced octupole strength of ≈32 Weisskopf units (W.u.) was observed for 72 Se, only strengths of ≈15 W.u. were observed for 74,76 Kr. In combination with existing data, the new data clearly question a simple origin of enhanced octupole strengths around N = 40. Furthermore, the present work establishes two regions of distinct octupole strengths with a sudden strength increase around the A = 72 shape transitional point.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗