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At least 505 records · Page 28

The Rise of Neural Networks for Materials and Chemical Dynamics

Machine learning (ML) is quickly becoming a premier tool for modeling chemical processes and materials. ML-based force fields, trained on large data sets of high-quality electron structure calculations, are particularly attractive due their unique combination of computational efficiency and physical accuracy. This Perspective summarizes some recent advances in the development of neural network-based interatomic potentials. Designing high-quality training data sets is crucial to overall model accuracy. One strategy is active learning, in which new data are automatically collected for atomic configurations that produce large ML uncertainties. Another strategy is to use the highest levels of quantum theory possible. Transfer learning allows training to a data set of mixed fidelity. A model initially trained to a large data set of density functional theory calculations can be significantly improved by retraining to a relatively small data set of expensive coupled cluster theory calculations. These advances are exemplified by applications to molecules and materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

BioADAPT-MRC: adversarial learning-based domain adaptation improves biomedical machine reading comprehension task

ABSTRACT Motivation Biomedical machine reading comprehension (biomedical-MRC) aims to comprehend complex biomedical narratives and assist healthcare professionals in retrieving information from them. The high performance of modern neural network-based MRC systems depends on high-quality, large-scale, human-annotated training datasets. In the biomedical domain, a crucial challenge in creating such datasets is the requirement for domain knowledge, inducing the scarcity of labeled data and the need for transfer learning from the labeled general-purpose (source) domain to the biomedical (target) domain. However, there is a discrepancy in marginal distributions between the general-purpose and biomedical domains due to the variances in topics. Therefore, direct-transferring of learned representations from a model trained on a general-purpose domain to the biomedical domain can hurt the model’s performance. Results We present an adversarial learning-based domain adaptation framework for the biomedical machine reading comprehension task (BioADAPT-MRC), a neural network-based method to address the discrepancies in the marginal distributions between the general and biomedical domain datasets. BioADAPT-MRC relaxes the need for generating pseudo labels for training a well-performing biomedical-MRC model. We extensively evaluate the performance of BioADAPT-MRC by comparing it with the best existing methods on three widely used benchmark biomedical-MRC datasets—BioASQ-7b, BioASQ-8b and BioASQ-9b. Our results suggest that without using any synthetic or human-annotated data from the biomedical domain, BioADAPT-MRC can achieve state-of-the-art performance on these datasets. Availability and implementation BioADAPT-MRC is freely available as an open-source project at https://github.com/mmahbub/BioADAPT-MRC. Supplementary information Supplementary data are available at Bioinformatics online.

60 APPLIED LIFE SCIENCES↗

A distributed temperature profiling system for vertically and laterally dense acquisition of soil and snow temperature

Abstract. Measuring soil and snow temperature with high vertical and lateral resolution is critical for advancing the predictive understanding of thermal and hydro-biogeochemical processes that govern the behavior of environmental systems. Vertically resolved soil temperature measurements enable the estimation of soil thermal regimes, frozen-/thawed-layer thickness, thermal parameters, and heat and/or water fluxes. Similarly, they can be used to capture the snow depth and the snowpack thermal parameters and fluxes. However, these measurements are challenging to acquire using conventional approaches due to their total cost, their limited vertical resolution, and their large installation footprint. This study presents the development and validation of a novel distributed temperature profiling (DTP) system that addresses these challenges. The system leverages digital temperature sensors to provide unprecedented, finely resolved depth profiles of temperature measurements with flexibility in system geometry and vertical resolution. The integrated miniaturized logger enables automated data acquisition, management, and wireless transfer. A novel calibration approach adapted to the DTP system confirms the factory-assured sensor accuracy of ±0.1 ∘C and enables improving it to ±0.015 ∘C. Numerical experiments indicate that, under normal environmental conditions, an additional error of 0.01 % in amplitude and 70 s time delay in amplitude for a diurnal period can be expected, owing to the DTP housing. We demonstrate the DTP systems capability at two field sites, one focused on understanding how snow dynamics influence mountainous water resources and the other focused on understanding how soil properties influence carbon cycling. Results indicate that the DTP system reliably captures the dynamics in snow depth and soil freezing and thawing depth, enabling advances in understanding the intensity and timing in surface processes and their impact on subsurface thermohydrological regimes. Overall, the DTP system fulfills the needs for data accuracy, minimal power consumption, and low total cost, enabling advances in the multiscale understanding of various cryospheric and hydro-biogeochemical processes.

54 ENVIRONMENTAL SCIENCES↗

Binary pseudo-random array standard for extreme ultraviolet lithography tool characterization

Extreme ultraviolet (EUV) imaging tools play a crucial role in EUV lithography. Achieving high accuracy in EUV metrology is essential for advanced semiconductor manufacturing. A thorough characterization of the instrumentation in use is required. Binary pseudo-random arrays (BPRAs) are an established standard for calibrating and characterizing optical instruments in the frequency domain. Here, we expand the BPRA standard to applications in EUV imaging. To extend the technology to the EUV spectral range, a high-resolution BPRA target with the smallest feature size of 40 nm is developed. The EUV BPRA target establishes an in situ and portable calibration and alignment standard for EUV imaging. The target is patterned by means of electron-beam lithography, using a nickel absorber with a thickness of 39 nm. The substrate is a 4″ silicon wafer with a molybdenum/silicon multilayer coating. To demonstrate the efficacy of the target and develop the instrument calibration protocol, the target is imaged on the Sharp Hyper-NA Actinic Reticle Review Project EUV mask microscope. Power spectral density (PSD) data are presented. The characteristics of the imaging system are imprinted on the PSD. The modulation transfer function is extracted from the PSD data. A partially coherent imaging model is used as a reference to the experimental results.

BPRA↗

Generation of meter-scale hydrogen plasmas and efficient, pump-depletion-limited wakefield excitation using 10 GeV electron bunches

High repetition rates and efficient energy transfer to the accelerating beam are important for a future linear collider based on the beam-driven plasma wakefield acceleration scheme (PWFA-LC). This paper reports the first results from the Plasma Wakefield Acceleration Collaboration (E300) that are beginning to address both of these issues using the recently commissioned FACET-II facility at SLAC national accelerator laboratory. Here we have generated meter-scale hydrogen plasmas using time-structured 10 GeV electron bunches from FACET-II, which hold the promise of dramatically increasing the repetition rate of PWFA by rapidly replenishing the gas between each shot compared to the hitherto used lithium plasmas that operate at 1–10 Hz. Furthermore, we have excited wakes in such plasmas that are suitable for high gradient particle acceleration with high drive-bunch to wake energy transfer efficiency- a first step in achieving a high overall energy transfer efficiency. We have done this by using time-structured electron drive bunches that typically have one or more ultra-high current (> 30 kA) femtosecond spike(s) superimposed on a longer (~0.4 ps) lower current (< 10 kA) bunch structure. The first spike effectively field-ionizes the gas and produces a meter-scale (30–160 cm) plasma, whereas the subsequent beam charge creates a wake. The length and amplitude of the wake depends on the longitudinal current profile of the bunch and plasma density. We find that the onset of pump depletion, when some of the drive beam electrons are nearly fully depleted of their energy, occurs for hydrogen pressure ≥ 1.5Torr. We also show that some electrons in the rear of the bunch can gain several GeV energies from the wake. These results are reproduced by particle-in-cell simulations using the QPAD code. At a pressure of ~2Torr, simulation results and experimental data show that the beam transfers about 60% of its energy to the wake.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Nuclear Data Sheets for A=233

The present evaluation of the known A=233 nuclides ( 233 Fr, 233 Ra, 233 Ac, 233 Th, 233 Pa, 233 U, 233 Np, 233 Pu, 233 Am, 233 Cm) and 233 Bk represents an update and revision, after 15 years of the previous evaluation of A=233 published by B. Singh and J.K. Tuli (2005Si15). Laboratory identification of 233 Bk nuclide is still considered as tentative. Various decay and reaction data are evaluated and compared. Adopted data, levels, gammas, level half-lives, spins, parities, and configuration assignments are provided. For 233 Fr, 233 Ra, 233 Ac, 233 Pu, 233 Am and 233 Cm, information is available for the respective ground states only. The decay schemes from β - decays of 233 Fr and 233 Ra, and from ε decay of 233 Am and 233 Cm are unknown, while those from β - decay of 233 Ac, and from ε decay of 233 Np are considered incomplete. The α decay of 237 Np to 233 Pa has been studied in detail by many investigators, yet the decay scheme is considered incomplete as several very low-energy transitions are involved, without the knowledge of their intensities, resulting in mismatch of directly measured α feedings and those deduced from γ-transition intensity balances. The decay schemes from α decays of 237 Am, 237 Cm and 237 Cf to respective A=233 daughters are considered incomplete. Particle-transfer and high-spin data are available for 233 Th, 233 Pa and 233 U nuclei, which remain the most extensively studied in this mass chain. However, data for half-lives for the excited states are available only for one level in 233 Pa, and for five levels in 233 U, thus limiting the knowledge of reduced transition probabilities in this mass chain.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Applying Transfer Learning for Street-Scale Nuisance Flood Forecasting in Coastal-Urban Cities

An important challenge with Machine Learning (ML) is its transferability; that is, whether a ML model trained on one set of data can be applied to a second set of data without requiring a full re-training of the model. Transfer Learning (TL) addresses this challenge by transferring knowledge learned in the source domain (the data it was trained on) to the target domain (a second set of data that is statistically different but related, which the model was not trained on). This study investigates the use of TL for street-scale nuisance flood forecasting by exploring whether a ML model trained on data collected for one set of streets can effectively forecast flooding for another set of streets in the same city using TL. The envisioned use case is a city deploying a new flood depth monitoring sensor on a street and using TL to apply a ML model, trained on sensor data from an existing flood depth sensor network, to this new street. Eventually, the new flood depth sensor will have a sufficient dataset for training its own ML model, but TL can be used to fill the gap in time while this new dataset is being generated. This method is explored using a Long Short-Term Memory (LSTM) model trained on data for the flood-prone streets of Norfolk City, Virginia. The data used for training includes environmental time series (rainfall, tide), topographic features (Digital Elevation Model (DEM), Topographic Wetness Index (TWI), Depth To Water (DTW)), and street-scale flood depth time series obtained from a high-fidelity physics-based model, acting as a synthetic street-scale stream depth sensor dataset since actual stream depth sensor data is generally unavailable for most cities. A set of 180 flood-prone streets was used to train a base model, while another set of 180 flood-prone streets was used to re-train that model using different TL strategies. The results show that full-weight re-training proved most effective and minimal re-training of only the output layer was insufficient. The advantage of TL was most pronounced when target data was limited, meaning data collected at the new water depth sensor location included generally less than 18 flood events. As target data increased beyond 18 flood events, the benefit of TL diminished relative to training a ML model directly on the local flood events. These findings can assist cities as they implement street-scale flood sensing systems to create accurate forecasts for new sensing locations that do not yet have sufficient data records to train a local ML model.

Roy, Binata [Univ. of Virginia, Charlottesville, V↗

Probing the Gluonic Structure of the Deuteron with J / ψ Photoproduction in d + Au Ultraperipheral Collisions

Understanding gluon density distributions and how they are modified in nuclei are among the most important goals in nuclear physics. In recent years, diffractive vector meson production measured in ultraperipheral collisions (UPCs) at heavy-ion colliders has provided a new tool for probing the gluon density. In this Letter, we report the first measurement of J/psi photoproduction off the deuteron in UPCs at the center-of-mass energy root √S-NN = 200 GeV in d + Au collisions. The differential cross section as a function of momentum transfer -t is measured. In addition, data with a neutron tagged in the deuteron-going zero-degree calorimeter is investigated for the first time, which is found to be consistent with the expectation of incoherent diffractive scattering at low momentum transfer. Theoretical predictions based on the color glass condensate saturation model and the leading twist approximation nuclear shadowing model are compared with the data quantitatively. A better agreement with the saturation model has been observed. With the current measurement, the results are found to be directly sensitive to the gluon density distribution of the deuteron and the deuteron breakup process, which provides insights into the nuclear gluonic structure.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Explosion Detection using Transfer Learning via YAMNet [Poster]

The acoustic data of explosions and noise collected on smartphones were fed to the YAMNet model to obtain the scores of each class. The data was split 60/20/20 for training, validation, and testing. A single-layered neural network was trained using the computed scores to predict if the data was an explosion or noise. The trained model was then combined with the YAMNet model. The combined model was tested with the ESC-50 dataset to investigate overall accuracy and class based false positive rates.

98 - NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL↗

One-way transfer device with secure reverse channel

A data diode provides a flexible device for collecting data from a data source and transmitting the data to a data destination using one-way data transmission across a main channel. On-board processing elements allow the data diode to identify automatically the type of connectivity provided to the data diode and configure the data diode to handle the identified type of connectivity. Either or both of the inbound and outbound side of the data diode may comprise one or both of wired and wireless communication interfaces. A secure reverse channel, separate from the main channel, allows carefully predetermined communications from the data destination to the data source.

Lee, Sang Cheon↗

One-way transfer device with secure reverse channel

A data diode provides a flexible device for collecting data from a data source and transmitting the data to a data destination using one-way data transmission across a main channel. On-board processing elements allow the data diode to identify automatically the type of connectivity provided to the data diode and configure the data diode to handle the identified type of connectivity. Either or both of the inbound and outbound side of the data diode may comprise one or both of wired and wireless communication interfaces. A secure reverse channel, separate from the main channel, allows carefully predetermined communications from the data destination to the data source.

Lee, Sang Cheon↗

Results of the CHF-SERTTA In-Pile Transient Boiling Experiments at TREAT

To advance the current understanding of heat transfer between nuclear fuel rod cladding and the surrounding coolant under transient scenarios involving critical heat flux (CHF), the CHF-Static Environment Rodlet Transient Test Apparatus (CHFSERTTA), an in-pile experiment, was developed for and irradiated in the Transient Reactor Test (TREAT) facility at Idaho National Laboratory. The CHF-SERTTA experiment consists of a hollow, borated stainless steel rod submerged in a static water pool. The rod, heated via the (n, a) reaction in boron-10, was designed for investigating in-pile transient heat transfer between the rod surface and the coolant, avoiding the complexity of including the heat transfer between the fuel, gas gap, and cladding in typical light-water reactor (LWR) fuel rods. The instrumentation package for CHF-SERTTA focused on capturing those data that best describe the heat transfer behaviour between the rod and coolant. This paper outlines the CHFSERTTA experiment design and presents the initial results of the experiment campaign.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

State-of-the-art on research and applications of machine learning in the building life cycle

Fueled by big data, powerful and affordable computing resources, and advanced algorithms, machine learning has been explored and applied to buildings research for the past decades and has demonstrated its potential to enhance building performance. This study systematically surveyed how machine learning has been applied at different stages of building life cycle. By conducting a literature search on the Web of Knowledge platform, we found 9579 papers in this field and selected 153 papers for an in-depth review. The number of published papers is increasing year by year, with a focus on building design, operation, and control. However, no study was found using machine learning in building commissioning. There are successful pilot studies on fault detection and diagnosis of HVAC equipment and systems, load prediction, energy baseline estimate, load shape clustering, occupancy prediction, and learning occupant behaviors and energy use patterns. None of the existing studies were adopted broadly by the building industry, due to common challenges including (1) lack of large scale labeled data to train and validate the model, (2) lack of model transferability, which limits a model trained with one data-rich building to be used in another building with limited data, (3) lack of strong justification of costs and benefits of deploying machine learning, and (4) the performance might not be reliable and robust for the stated goals, as the method might work for some buildings but could not be generalized to others. Finally, findings from the study can inform future machine learning research to improve occupant comfort, energy efficiency, demand flexibility, and resilience of buildings, as well as to inspire young researchers in the field to explore multidisciplinary approaches that integrate building science, computing science, data science, and social science.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Data Generation for Machine Learning Interatomic Potentials and Beyond

The field of data-driven chemistry is undergoing an evolution, driven by innovations in machine learning models for predicting molecular properties and behavior. Recent strides in ML-based interatomic potentials have paved the way for accurate modeling of diverse chemical and structural properties at the atomic level. The key determinant defining MLIP reliability remains the quality of the training data. A paramount challenge lies in constructing training sets that capture specific domains in the vast chemical and structural space. This Review navigates the intricate landscape of essential components and integrity of training data that ensure the extensibility and transferability of the resulting models. We delve into the details of active learning, discussing its various facets and implementations. We outline different types of uncertainty quantification applied to atomistic data acquisition and the correlations between estimated uncertainty and true error. The role of atomistic data samplers in generating diverse and informative structures is highlighted. Furthermore, we discuss data acquisition via modified and surrogate potential energy surfaces as an innovative approach to diversify training data. The Review also provides a list of publicly available data sets that cover essential domains of chemical space.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Temperature statistics in a radiatively heated particle-laden turbulent square duct flow

Radiation absorption by preferentially concentrated particles in a turbulent square duct flow is studied experimentally. The particle-laden flow is exposed to near-infrared radiation, and the gas phase temperature statistics are measured along the wall bisector of the duct. It is found that the instantaneous temperature fluctuations are comparable to the overall mean temperature rise. The temperature statistics at the duct centerline and near the wall are qualitatively different. The former reflects preferential concentration in isotropic flows while the latter displays evidence of particle clustering into streamwise elongated streaks. Comparison of the experimental data to a simplified heat transfer model suggests that the Lagrangian evolution of particle clusters and voids, and turbulent mixing in the vicinity of particle clusters, are important. This work was motivated by particle solar receiver technology, but the findings are also relevant to systems where there is localized heat release or mass transfer from disperse particles or droplets. It shows that obtaining Lagrangian histories of particle trajectories is an important next step towards understanding thermal transport phenomena in particle-laden turbulent flows.

42 ENGINEERING↗

Nanoscale Probing of Electrical Memory Effects in van der Waals Layered PdSe 2

Tunable electronic materials that can be switched between different impedance states are fundamental to the hardware elements for neuromorphic computing architectures. This “brain-like” computing paradigm uses highly paralleled and colocated data processing, leading to greatly improved energy efficiency and performance compared to traditional architectures in which data have to be frequently transferred between processor and memory. In this work, we use scanning microwave impedance microscopy for nanoscale electrical and electronic characterization of two-dimensional layered semiconductor PdSe 2 to probe neuromorphic properties. The local resolution of tens of nanometers reveals significant differences in electronic behavior between and within PdSe 2 nanosheets (NSs). In particular, we detected both n-type and p-type behaviors, although previous reports only point to ambipolar n-type dominating characteristics. Nanoscale capacitance–voltage curves and subsequent calculation of characteristic maps revealed a hysteretic behavior originating from the creation and erasure of Se vacancies as well as the switching of defect charge states. In addition, stacks consisting of two NSs show enhanced resistive and capacitive switching, which is attributed to trapped charge carriers at the interfaces between the stacked NSs. Stacking n- and p-type NSs results in a combined behavior that allows one to tune electrical characteristics. In conclusion, as local inhomogeneities of electrical and electronic behavior can have a significant impact on the overall device performance, the demonstrated nanoscale characterization and analysis will be applicable to a wide range of semiconducting materials.

2D material↗

The Terrestrial Biosphere Model Farm

Model Intercomparison Projects (MIPs) are fundamental to our understanding of how the land surface responds to changes in climate. However, MIPs are challenging to conduct, requiring the organization of multiple, decentralized modeling teams throughout the world running common protocols. We explored centralizing these models on a single supercomputing system. We ran nine offline terrestrial biosphere models through the Terrestrial Biosphere Model Farm: CABLE, CENTURY, HyLand, ISAM, JULES, LPJ-GUESS, ORCHIDEE, SiB-3, and SiB-CASA. All models were wrapped in a software framework driven with common forcing data, spin-up, and run protocols specified by the Multi-scale Synthesis and Terrestrial Model Intercomparison Project (MsTMIP) for years 1901–2100. We ran more than a dozen model experiments. We identify three major benefits and three major challenges. The benefits include: (a) processing multiple models through a MIP is relatively straightforward, (b) MIP protocols are run consistently across models, which may reduce some model output variability, and (c) unique multimodel experiments can provide novel output for analysis. The challenges are: (a) technological demand is large, particularly for data and output storage and transfer; (b) model versions lag those from the core model development teams; and (c) there is still a need for intellectual input from the core model development teams for insight into model results. A merger with the open-source, cloud-based Predictive Ecosystem Analyzer (PEcAn) ecoinformatics system may be a path forward to overcoming these challenges.

54 ENVIRONMENTAL SCIENCES↗