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At least 37 records · Page 2

Polarization-driven band topology evolution in twisted MoTe 2 and WSe 2

Motivated by recent experimental observations of opposite Chern numbers in R-type twisted MoTe 2 and WSe 2 homobilayers, we perform large-scale density-functional-theory calculations with machine learning force fields to investigate moiré band topology across a range of twist angles in both materials. We find that the Chern numbers of the moiré frontier bands change sign as a function of twist angle, and this change is driven by the competition between moiré ferroelectricity and piezoelectricity. Our large-scale calculations, enabled by machine learning methods, reveal crucial insights into interactions across different scales in twisted bilayer systems. The interplay between atomic-level relaxation effects and moiré-scale electrostatic potential variation opens new avenues for the design of intertwined topological and correlated states, including the possibility of mimicking higher Landau level physics in the absence of magnetic field.

36 MATERIALS SCIENCE↗

Incorrect computation of Madden-Julian oscillation prediction skill

The Madden–Julian oscillation (MJO) is a major tropical weather system and one of the largest sources of predictability for subseasonal-to-seasonal weather forecasts. Skillful prediction of the MJO has been a highly active area of research due to its large socio-economic impacts. Silini et al., herein S21, developed a machine learning model to predict the MJO, which they claimed to have an MJO prediction skill of 26–27 days over all seasons and 45 days for December–February (DJF) winter. If true, this would make the skill of their model competitive with that of the state-of-the-art dynamical MJO prediction systems at 20–35 days. However, here we show that the MJO prediction was calculated incorrectly in S21, which spuriously increased the performance of their model. Correctly computed skill of their model was substantially lower than that reported in S21; the skill for all seasons drops to 11–12 days and the skill for forecasts initialized during DJF drops to 15 days. Our findings clarify that the S21 machine learning model is not competitive with state-of-the-art numerical weather prediction models in predicting the MJO.

54 ENVIRONMENTAL SCIENCES↗

Extended Rice–Thomson analysis and atomistic simulations revealing grain boundary effects on fracture in refractory high-entropy alloys

Significance This work serves to extend the fundamental ductile vs. brittle fracture theory, specifically the Rice–Thomson criterion, by introducing a grain boundary ahead of an initiating crack which propagates at an oblique angle to impinge the boundary. Atomistic fracture simulations on two refractory complex concentrated alloys, the brittle NbMoTaW and the ductile Nb 45 Ta 25 Ti 15 Hf 15 , demonstrate qualitative correspondence with the extended Rice–Thomson criterion and experimental observations. Abstract Understanding how grain boundaries mediate fracture remains a critical challenge in designing ductile, high-performance refractory alloys. Here, we extend the Rice–Thomson criterion to account for the angle between cracks and the impinging grain boundaries (GBs), capturing the competition between intergranular fracture and dislocation-mediated plasticity. Using machine learning interatomic potentials, we performed molecular statics simulations to probe fracture mechanisms in nanocrystalline NbMoTaW and Nb 45 Ta 25 Ti 15 Hf 15 , each with two different grain sizes, revealing trends consistent with experimental observations and the extended Rice model. Comparison with averaged R-curves for bulk samples demonstrates that GBs enhance ductility in Nb 45 Ta 25 Ti 15 Hf 15 in both grain sizes investigated. In contrast, GBs only locally improve fracture resistance in NbMoTaW when cracks are temporarily pinned at GBs inclined at high angles from the crack, but generally promote brittle intergranular fracture. These contrasting behaviors are attributed to differences in GB cohesion, reflecting clear alloying trends that align with ab-initio calculations and trends observed experimentally. Our results bridge classical fracture theory, atomistic simulations, and experimental observations, providing a comprehensive understanding of the fracture mechanisms in nanocrystalline refractory complex concentrated alloys.

36 MATERIALS SCIENCE↗

Analytics-at-scale of Sensor Data for Digital Monitoring in Nuclear Plants (4th Annual Report)

Nuclear plant sites collect and store large volumes of data collected from various equipment and systems. These datasets typically include plant process parameters, maintenance records, technical logs, online monitoring data, and equipment failure data. The collection of such data affords an opportunity to leverage data-driven machine learning and artificial intelligence technologies to provide diagnostic and prognostic capabilities within the nuclear power industry to reduce operating and maintenance costs. In this way, nuclear energy can become more economically competitive with other energy sources, and premature closures can be avoided. From a maintenance standpoint, savings can be achieved by leveraging machine learning and artificial intelligence technologies to develop data-driven algorithms to better diagnose and predict potential faults within the system. Improved model accuracy can lead to reductions in unnecessary maintenance and more efficient planning of future maintenance, thus lowering the costs associated with parts, labor, and unnecessary planned, forced, or extended outages. From an operations perspective, cost savings can be generated by shifting from route-based monitoring to wireless technologies for online monitoring, and by transitioning from onsite- to cloud-based computing and storage services. Wireless monitoring would reduce the operator manhours required for taking routine measurements, while cloud computing services would generate cost savings by reducing the amount of hardware needing to be purchased and maintained—all while scaling to both computational and storage demands. This report summarizes this project’s effort to shift from costly, labor-intensive preventative maintenance to cheaper predictive maintenance.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Analytics-at-scale of Sensor Data for Digital Monitoring in Nuclear Plants: 2nd Annual Report

For economic reasons, the nuclear industry is witnessing premature closure of nuclear power plants, despite excellent safety records. Operations and Maintenance (O&M) activities are some of the largest costs in operating legacy light-water plants. By reducing O&M costs, nuclear energy can become more economically competitive with other energy sources. This can be achieved by leveraging machine-learning and artificial intelligence technologies to develop data-driven algorithms to better diagnose potential faults within the system. Improved accuracy of the models can lead to a reduction in unnecessary maintenance, thus reducing costs associated with parts, labor, and unnecessary planned, forced, or extended outages. To address these challenges, the goal of this project is to perform research and development in the area of digital monitoring, i.e., the application of advanced sensor technologies (particularly wireless sensor technologies) and data science based analytic capabilities, to advance online monitoring and predictive maintenance in nuclear plants and improve plant performance (efficiency gain and economic competitiveness). This report summarizes the fiscal year 2020 research progress encompassing (1) different wireless vibration sensor and data indicators used to assess the health of a plant asset; (2) development of diagnostic models for fault detection; and (3) development of prognostic models for estimating the health of the system up to 7 days ahead.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

A hybrid numerical and machine learning framework for evaluating the performance of a 780 cm 2 aqueous organic redox flow battery

Aqueous organic redox flow battery (AORFB) is a promising cost-competitive technology for large-scale energy storage. Among existing work, the dihydroxyphenazine (DHP)-based AORFB has demonstrated high energy density and low capacity degradation in 10 cm2 cells during lab tests. However, its commercial-scale performance in more complex environments remains unknown, posing a barrier for commercialization. To address this gap, this work presents a comprehensive performance evaluation of a 780 cm 2 DHP-based AORFB by combining physics-based numerical model, machine learning (ML)-based surrogate models, and ML-derived sensitivity quantification. Specifically, we first select 12 key battery parameters that include 10 physicochemical quantities and 2 operation quantities, then select 6 performance metrics that include energy efficiency (EE), discharging capacity, charging energy, and power losses due to concentration, activation, and ohmic over-potentials. With such selection, 12800 combinations of the 12 parameters are subsequently generated using the Latin Hypercube Sampling method. These combinations, together with 38 pre-defined State of Charge, are then integrated to a validated AORFB model developed in COMSOL to compute the performance metrics. With both input parameters and performance metrics, 60 deep neural network (DNN) surrogate models are then trained to approximate the relationship between the 10 physicochemical quantities and 6 performance metrics at each flow rate and current density. Sensitivity scores are then calculated based on the DNN models. Two additional sensitivity analysis tools, i.e., MARS, and SHAP, are also used to cross-validate the sensitivity scores from the DNN. The results demonstrate that 1) the standard potential ranks the first in controlling EE and charging energy, 2) the membrane conductivity is most critical for power loss and EE, and 3) specific area and reaction rate control activation power loss.

25 ENERGY STORAGE↗

Quantum discriminator for binary classification

Abstract Quantum computers have the unique ability to operate relatively quickly in high-dimensional spaces—this is sought to give them a competitive advantage over classical computers. In this work, we propose a novel quantum machine learning model called the Quantum Discriminator, which leverages the ability of quantum computers to operate in the high-dimensional spaces. The quantum discriminator is trained using a quantum-classical hybrid algorithm in $$\mathcal {O}(N\log N)$$ O ( N log N ) time, and inferencing is performed on a universal quantum computer in $$\mathcal {O}(N)$$ O ( N ) time. The quantum discriminator takes as input the binary features extracted from a given datum along with a prediction qubit, and outputs the predicted label. We analyze its performance on the Iris and Bars and Stripes data sets, and show that it can attain 99% accuracy in simulation.

97 MATHEMATICS AND COMPUTING↗

A machine learning approach targeting parameter estimation for plant functional type coexistence modeling using ELM-FATES (v2.0)

Tropical forest dynamics play a crucial role in the global carbon, water, and energy cycles. However, realistically simulating the dynamics of competition and coexistence between different plant functional types (PFTs) in tropical forests remains a significant challenge. This study aims to improve the modeling of PFT coexistence in the Functionally Assembled Terrestrial Ecosystem Simulator (FATES), a vegetation demography model implemented in the Energy Exascale Earth System Model (E3SM) land model (ELM), ELM-FATES. Specifically, we explore (1) whether plant trait relationships established from field measurements can constrain ELM-FATES simulations and (2) whether machine learning (ML)-based surrogate models can emulate the complex ELM-FATES model and optimize parameter selections to improve PFT coexistence modeling. We conducted three ensembles of ELM-FATES experiments at a tropical forest site near Manaus, Brazil. By comparing the ensemble experiments without (Exp-CTR) and with (Exp-OBS) consideration of observed trait relationships, we found that accounting for these relationships slightly improves the simulations of water, energy, and carbon variables when compared to observations but degrades the simulation of PFT coexistence. Using ML-based surrogate models trained on Exp-CTR, we optimized the trait parameters in ELM-FATES and conducted another ensemble of experiments (Exp-ML) with these optimized parameters. The proportion of PFT coexistence experiments significantly increased from 21 % in Exp-CTR to 73 % in Exp-ML. After filtering the experiments that allow for PFT coexistence to agree with observations (within 15 % tolerance), 33 % of the Exp-ML experiments were retained, which is a significant improvement compared to the 1.4 % in Exp-CTR. Exp-ML also accurately reproduces the annual means and seasonal variations in water, energy, and carbon fluxes and the field inventory of aboveground biomass. This study represents a reproducible method that utilizes machine learning to identify parameter values that improve model fidelity against observations and PFT coexistence in vegetation demography models for diverse ecosystems. Our study also suggests the need for new mechanisms to enhance the robust simulation of coexisting plants in ELM-FATES and has significant implications for modeling the response and feedbacks of ecosystem dynamics to climate change.

54 ENVIRONMENTAL SCIENCES↗

Applications of Federated Learning in Semiconductor Manufacturing [Poster]

As semiconductor manufacturers explore advanced data analytics and modeling techniques and data hungry machine learning models increase in popularity due to their accuracy in solving generalized problems and ability to learn complex relationships, federated learning emerges as a privacy preserving machine learning technique for preserving data privacy and ensuring intellectual property protection. Federated Learning is a machine learning technique focused on training models using distributed data that never needs to be centrally stored, allowing the use of advanced machine learning techniques without compromising data privacy, and in the semiconductor manufacturing industry advanced machine learning techniques can reduce cost and time, but maintaining data privacy is essential to maintaining a competitive advantage. This paper systematically reviews existing literature on applications of federated learning in the semiconductor manufacturing industry with a focus on identifying common themes, algorithms, and gaps within the literature to drive future research directions. The findings reveal five key themes, including improvements in quality assurance, virtual models, privacy preservation, reliable data practices, and emerging trends and developments. By identifying key themes in literature on federated learning and semiconductor manufacturing and analyzing gaps and discussed methodologies, this study highlights several potential future research directions to expand the application of federated learning techniques in the semiconductor manufacturing domain.

42 ENGINEERING↗

The structural information filtered features (SIFF) potential: Maximizing information stored in machine-learning descriptors for materials prediction

Machine learning inspired potentials continue to improve the ability for predicting structures of materials. However, many challenges still exist, particularly when calculating structures of disordered systems. These challenges are primarily due to the rapidly increasing dimensionality of the feature-vector space which in most machine-learning algorithms is dependent on the size of the structure. In this article, we present a feature-engineered approach that establishes a set of principles for representing potentials of physical structures (crystals, molecules, and clusters) in a feature space rather than a physically motivated space. Our goal in this work is to define guiding principles that optimize information storage of the physical parameters within the feature representations. In this manner, we focus on keeping the dimensionality of the feature space independent of the number of atoms in the structure. Our Structural Information Filtered Features (SIFF) potential represents structures by utilizing a feature vector of low-correlated descriptors, which correspondingly maximizes information within the descriptor. We present results of our SIFF potential on datasets composed of disordered (carbon and carbon–oxygen) clusters, molecules with C 7 O 2 H 2 stoichiometry in the GDB9-14B dataset, and crystal structures of the form (Al x Ga y In z ) 2 O 3 as proposed in the NOMAD Kaggle competition. Our potential's performance is at least comparable, sometimes significantly more accurate, and often more efficient than other well-known machine-learning potentials for structure prediction. However, primarily, we offer a different perspective on how researchers should consider opportunities in maximizing information storage for features.

36 MATERIALS SCIENCE↗

2020 Budget Request for the DOE Computational Science Graduate Fellowship (CSGF) Grant

The Department of Energy Computational Science Graduate Fellowship (DOE CSGF) is essential for addressing the increasingly complex national workforce demands stemming from the growth of computational science and engineering challenges. Computational science and engineering (CSE) takes a multidisciplinary approach that utilizes scientific computing to tackle practical problems and provide technical tools across the spectrum of scientific discovery. The DOE CSGF specifically highlights high-performance computing (HPC) as a critical enabling technology in CSE, driving advancements in science and engineering that are vital to both the DOE and the broader economy. Over the past half-century, HPC has been an essential tool for DOE’s success. During this period, important missions, such as nuclear stockpile stewardship, have turned to HPC as an essential technology. Entire science disciplines have been transformed through the augmentation of scientific observation via HPC. At government laboratories, academic institutions, and in industry, DOE CSGF alumni are helping push traditional HPC boundaries while contributing to discoveries in high-energy physics, quantum information systems, fusion-reactor design, machine learning, additive manufacturing, nano materials for next-generation batteries and transistors, and advanced nuclear reactor modeling. In addition, HPC is used to address national health needs that will eventually point to cures both by helping cancer researchers manage and analyze huge troves of data, by simulating biological mechanisms, and by accelerating drug development. A 2023 report from the ASCAC Subcommittee on American Competitiveness and Innovation to the ASCR office, “Can the United States Maintain Its Leadership in High-Performance Computing?” says of the Program, “The CSGF program provides a barometer for disciplines that will be of interest to future DOE computing. Computational biology, machine learning, and quantum computing are among the subjects that began to swell in the ranks of CSGF applicants before the labs were hiring as high a percentage of employees in these categories.” The explosion of scientific and technological data has heightened the demand for advanced high-performance computing (HPC) to transform these data into meaningful scientific insights. As access to vast amounts of data increases, the fields of Machine Learning and Artificial Intelligence are experiencing a resurgence, enhancing the established practices of computational modeling and simulation. In its September 2020 subcommittee report on "AI/ML, Data Intensive Science, and High-Performance Computing," the DOE Advanced Scientific Computing Advisory Committee (ASCAC) specifically called for a fellowship program to train computational and data scientists to address exascale and data-intensive computing challenges. This integration of empirical and theoretical modeling will increasingly guide federal policymakers in making decisions that impact American society and future generations. It demands a workforce of highly skilled and intellectually agile computational scientists capable of navigating the rapid advancements in scientific computing within the DOE National Laboratory research environment. The DOE CSGF program has consistently addressed this critical need.

97 MATHEMATICS AND COMPUTING↗

Importance of kernel bandwidth in quantum machine learning

Quantum kernel methods are considered a promising avenue for applying quantum computers to machine learning problems. Identifying hyperparameters controlling the inductive bias of quantum machine learning models is expected to be crucial given the central role hyperparameters play in determining the performance of classical machine learning methods. In this work we introduce the hyperparameter controlling the bandwidth of a quantum kernel and show that it controls the expressivity of the resulting model. We use extensive numerical experiments with multiple quantum kernels and classical data sets to show consistent change in the model behavior from underfitting (bandwidth too large) to overfitting (bandwidth too small), with optimal generalization in between. We draw a connection between the bandwidth of classical and quantum kernels and show analogous behavior in both cases. Furthermore, we show that optimizing the bandwidth can help mitigate the exponential decay of kernel values with qubit count, which is the cause behind recent observations that the performance of quantum kernel methods decreases with qubit count. Here, we reproduce these negative results and show that if the kernel bandwidth is optimized, the performance instead improves with growing qubit count and becomes competitive with the best classical methods.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Sub-microsecond Transformers for Jet Tagging on FPGAs

We present the first sub-microsecond transformer implementation on an FPGA achieving competitive performance for state-of-the-art high-energy physics benchmarks. Transformers have shown exceptional performance on multiple tasks in modern machine learning applications, including jet tagging at the CERN Large Hadron Collider (LHC). However, their computational complexity prohibits use in real-time applications, such as the hardware trigger system of the collider experiments up until now. In this work, we demonstrate the first application of transformers for jet tagging on FPGAs, achieving $\mathcal{O}(100)$ nanosecond latency with superior performance compared to alternative baseline models. We leverage high-granularity quantization and distributed arithmetic optimization to fit the entire transformer model on a single FPGA, achieving the required throughput and latency. Furthermore, we add multi-head attention and linear attention support to hls4ml, making our work accessible to the broader fast machine learning community. This work advances the next-generation trigger systems for the High Luminosity LHC, enabling the use of transformers for real-time applications in high-energy physics and beyond.

Laatu, Lauri [Imperial Coll., London]↗

Machine learning-assisted ultrafast flash sintering of high-performance and flexible silver–selenide thermoelectric devices

Flexible thermoelectric generators (TEGs) have shown immense potential for serving as a power source for wearable electronics and the Internet of Things. A key challenge preventing large-scale application of TEGs lies in the lack of a high-throughput processing method, which can sinter thermoelectric (TE) materials rapidly while maintaining their high thermoelectric properties. Herein, we integrate high-throughput experimentation and Bayesian optimization (BO) to accelerate the discovery of the optimum sintering conditions of silver–selenide TE films using an ultrafast intense pulsed light (flash) sintering technique. Due to the nature of the high-dimensional optimization problem of flash sintering processes, a Gaussian process regression (GPR) machine learning model is established to rapidly recommend the optimum flash sintering variables based on Bayesian expected improvement. For the first time, an ultrahigh-power factor flexible TE film (a power factor of 2205 μW m -1 K -2 with a zT of 1.1 at 300 K) is demonstrated with a sintering time less than 1.0 second, which is several orders of magnitude shorter than that of conventional thermal sintering techniques. Further, the films also show excellent flexibility with 92% retention of the power factor (PF) after 10 3 bending cycles with a 5 mm bending radius. In addition, a wearable thermoelectric generator based on the flash-sintered films generates a very competitive power density of 0.5 mW cm -2 at a temperature difference of 10 K. This work not only shows the tremendous potential of high-performance and flexible silver–selenide TEGs but also demonstrates a machine learning-assisted flash sintering strategy that could be used for ultrafast, high-throughput and scalable processing of functional materials for a broad range of energy and electronic applications.

25 ENERGY STORAGE↗

HD-Bind: Encoding of Molecular Structure with Low Precision, Hyperdimensional Binary Representations

Publicly available collections of drug-like molecules have grown to comprise tens of billions of compounds due to advances in combinatorial chemistry. Traditional methods for identifying "hit" molecules from a large collection of potential drug-like candidates have relied on biophysical theory to compute approximations to the Gibbs free energy of the binding interaction between the drug and its protein target. These approaches have the major drawback that they require exceptional computing capabilities for even relatively small collections of molecules. Hyperdimensional Computing (HDC) is a recently-proposed learning paradigm that represents data with high-dimension binary vectors; this allows the use of low-precision binary vector arithmetic to create models of the data that can be learned without the need for the gradient-based optimization required in many conventional machine learning and deep learning methods. This algorithmic simplicity allows for acceleration in hardware that has been previously demonstrated in a range of application areas. We consider existing HDC approaches for molecular property classification and introduce two novel encodings of a commonly-used molecular representation, the extended connectivity fingerprint (ECFP). We show that HDC-based inference methods are as much as 91 times more efficient than traditional machine learning methods, and achieve an acceleration of nearly nine orders of magnitude compared to molecular docking. Our results show that HDC accelerated methods retain competitive accuracy on a number of well-studied tasks such as molecular property predictions using the MoleculeNet dataset, and bind/no-bind activity classification using the DUD-E and LIT-PCBA datasets. Our work thus motivates further investigation into molecular representation learning to develop ultraefficient pre-screening tools.

Jones, William↗

Prediction of Solute Segregation at Metal/Oxide Interfaces Using Machine Learning Approaches

The atomic structure and chemistry at metal/oxide interfaces play a crucial role in determining their properties. However, studying semi-coherent metal/oxide interfaces that include misfit dislocations through density functional theory (DFT) is often computationally expensive due to the large number of atoms involved, ranging from hundreds to thousands. In this study, we explore solute segregation behavior at the Fe/Y 2 O 3 interface—an important model interface for cladding applications in nuclear fission reactors—by combining DFT calculations with a machine learning (ML) approach. ML models are trained using DFT-calculated segregation energies (𝐸 𝑆𝑒𝑔 ) to identify the key chemical and geometric factors influencing solute segregation at metal/oxide interfaces, revealing the competition between these features in determining 𝐸 𝑆𝑒𝑔 . Moreover, the segregation behavior at a specific Fe/Y 2 O 3 interface is predicted with high accuracy using ML models trained on data from this interface. Furthermore, it is found that the ML models could also predict solute segregation at a different Fe/Y 2 O 3 interface with a new orientation relationship (OR), at a computational cost of less than 1/45 of that required for similar DFT calculations.

36 - MATERIALS SCIENCE↗

On the Solution of ℓ 0 -Constrained Sparse Inverse Covariance Estimation Problems

The sparse inverse covariance matrix is used to model conditional dependencies between variables in a graphical model to fit a multivariate Gaussian distribution. Estimating the matrix from data are well known to be computationally expensive for large-scale problems. Sparsity is employed to handle noise in the data and to promote interpretability of a learning model. Although the use of a convex ℓ 1 regularizer to encourage sparsity is common practice, the combinatorial ℓ 0 penalty often has more favorable statistical properties. In this paper, we directly constrain sparsity by specifying a maximally allowable number of nonzeros, in other words, by imposing an ℓ 0 constraint. Here, we introduce an efficient approximate Newton algorithm using warm starts for solving the nonconvex ℓ 0 -constrained inverse covariance learning problem. Numerical experiments on standard data sets show that the performance of the proposed algorithm is competitive with state-of-the-art methods.

$\ell_0$-Constrained↗

Protein model quality assessment using rotation–equivariant transformations on point clouds

Machine learning research concerning protein structure has seen a surge in popularity over the last years with promising advances for basic science and drug discovery. Working with macromolecular structure in a machine learning context requires an adequate numerical representation, and researchers have extensively studied representations such as graphs, discretized 3D grids, and distance maps. As part of CASP14, we explored a new and conceptually simple representation in a blind experiment: atoms as points in 3D, each with associated features. These features—initially just the basic element type of each atom—are updated through a series of neural network layers featuring rotation-equivariant convolutions. Starting from all atoms, we further aggregate information at the level of alpha carbons before making a prediction at the level of the entire protein structure. We find that this approach yields competitive results in protein model quality assessment despite its simplicity and despite the fact that it incorporates minimal prior information and is trained on relatively little data. As a result, its performance and generality are particularly noteworthy in an era where highly complex, customized machine learning methods such as AlphaFold 2 have come to dominate protein structure prediction.

59 BASIC BIOLOGICAL SCIENCES↗