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At least 289 records · Page 16

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DOE OSTI2021

AENET–LAMMPS and AENET–TINKER : Interfaces for accurate and efficient molecular dynamics simulations with machine learning potentials

Machine-learning potentials (MLPs) trained on data from quantum-mechanics based first-principles methods can approach the accuracy of the reference method at a fraction of the computational cost. To facilitate efficient MLP-based molecular dynamics and Monte Carlo simulations, an integration of the MLPs with sampling software is needed. Here, we develop two interfaces that link the atomic energy network (ænet) MLP package with the popular sampling packages TINKER and LAMMPS. The three packages, ænet, TINKER, and LAMMPS, are free and open-source software that enable, in combination, accurate simulations of large and complex systems with low computational cost that scales linearly with the number of atoms. Scaling tests show that the parallel efficiency of the ænet–TINKER interface is nearly optimal but is limited to shared-memory systems. The ænet–LAMMPS interface achieves excellent parallel efficiency on highly parallel distributed memory systems and benefits from the highly optimized neighbor list implemented in LAMMPS. We demonstrate the utility of the two MLP interfaces for two relevant example applications: the investigation of diffusion phenomena in liquid water and the equilibration of nanostructured amorphous battery materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

On the practical usefulness of the Hardware Efficient Ansatz

Variational Quantum Algorithms (VQAs) and Quantum Machine Learning (QML) models train a parametrized quantum circuit to solve a given learning task. The success of these algorithms greatly hinges on appropriately choosing an ansatz for the quantum circuit. Perhaps one of the most famous ansatzes is the one-dimensional layered Hardware Efficient Ansatz (HEA), which seeks to minimize the effect of hardware noise by using native gates and connectives. The use of this HEA has generated a certain ambivalence arising from the fact that while it suffers from barren plateaus at long depths, it can also avoid them at shallow ones. In this work, we attempt to determine whether one should, or should not, use a HEA. We rigorously identify scenarios where shallow HEAs should likely be avoided (e.g., VQA or QML tasks with data satisfying a volume law of entanglement). More importantly, we identify a Goldilocks scenario where shallow HEAs could achieve a quantum speedup: QML tasks with data satisfying an area law of entanglement. We provide examples for such scenario (such as Gaussian diagonal ensemble random Hamiltonian discrimination), and we show that in these cases a shallow HEA is always trainable and that there exists an anti-concentration of loss function values. Our work highlights the crucial role that input states play in the trainability of a parametrized quantum circuit, a phenomenon that is verified in our numerics.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Fourier-DeepONet: Fourier-enhanced deep operator networks for full waveform inversion with improved accuracy, generalizability, and robustness

In this article, full waveform inversion (FWI) infers the subsurface structure information from seismic waveform data by solving a non-convex optimization problem. Data-driven FWI has been increasingly studied with various neural network architectures to improve accuracy and computational efficiency. Nevertheless, the applicability of pre-trained neural networks is severely restricted by potential discrepancies between the source function used in the field survey and the one utilized during training. Here, we develop a Fourier-enhanced deep operator network (Fourier-DeepONet) for FWI with the generalization of seismic sources, including the frequencies and locations of sources. Specifically, we employ the Fourier neural operator as the decoder of DeepONet, and we utilize source parameters as one input of Fourier-DeepONet, facilitating the resolution of FWI with variable sources. To test Fourier-DeepONet, we develop three new and realistic FWI benchmark datasets (FWI-F, FWI-L, and FWI-FL) with varying source frequencies, locations, or both. Our experiments demonstrate that compared with existing data-driven FWI methods, Fourier-DeepONet obtains more accurate predictions of subsurface structures in a wide range of source parameters. Moreover, the proposed Fourier-DeepONet exhibits superior robustness when handling data with Gaussian noise or missing traces and sources with Gaussian noise, paving the way for more reliable and accurate subsurface imaging across diverse real conditions.

42 ENGINEERING↗

DOE OSTI2020

Generative adversarial networks (GAN) based efficient sampling of chemical composition space for inverse design of inorganic materials

A major challenge in materials design is how to efficiently search the vast chemical design space to find the materials with desired properties. One effective strategy is to develop sampling algorithms that can exploit both explicit chemical knowledge and implicit composition rules embodied in the large materials database. Here, we propose a generative machine learning model (MatGAN) based on a generative adversarial network (GAN) for efficient generation of new hypothetical inorganic materials. Trained with materials from the ICSD database, our GAN model can generate hypothetical materials not existing in the training dataset, reaching a novelty of 92.53% when generating 2 million samples. The percentage of chemically valid (charge-neutral and electronegativity-balanced) samples out of all generated ones reaches 84.5% when generated by our GAN trained with such samples screened from ICSD, even though no such chemical rules are explicitly enforced in our GAN model, indicating its capability to learn implicit chemical composition rules to form compounds. Our algorithm is expected to be used to greatly expand the range of the design space for inverse design and large-scale computational screening of inorganic materials.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Physics guided machine learning using simplified theories

Recent applications of machine learning, in particular deep learning, motivate the need to address the generalizability of the statistical inference approaches in physical sciences. In this Letter, we introduce a modular physics guided machine learning framework to improve the accuracy of such data-driven predictive engines. The chief idea in our approach is to augment the knowledge of the simplified theories with the underlying learning process. To emphasize their physical importance, our architecture consists of adding certain features at intermediate layers rather than in the input layer. To demonstrate our approach, we select a canonical airfoil aerodynamic problem with the enhancement of the potential flow theory. We include the features obtained by a panel method that can be computed efficiently for an unseen configuration in our training procedure. By addressing the generalizability concerns, our results suggest that the proposed feature enhancement approach can be effectively used in many scientific machine learning applications, especially for the systems where we can use a theoretical, empirical, or simplified model to guide the learning module.

42 ENGINEERING↗

DOE OSTI2023

Data efficiency and extrapolation trends in neural network interatomic potentials

Abstract Recently, key architectural advances have been proposed for neural network interatomic potentials (NNIPs), such as incorporating message-passing networks, equivariance, or many-body expansion terms. Although modern NNIP models exhibit small differences in test accuracy, this metric is still considered the main target when developing new NNIP architectures. In this work, we show how architectural and optimization choices influence the generalization of NNIPs, revealing trends in molecular dynamics (MD) stability, data efficiency, and loss landscapes. Using the 3BPA dataset, we uncover trends in NNIP errors and robustness to noise, showing these metrics are insufficient to predict MD stability in the high-accuracy regime. With a large-scale study on NequIP, MACE, and their optimizers, we show that our metric of loss entropy predicts out-of-distribution error and data efficiency despite being computed only on the training set. This work provides a deep learning justification for probing extrapolation and can inform the development of next-generation NNIPs.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Indirect tunneling enabled spontaneous time-reversal symmetry breaking and Josephson diode effect in TiN/Al 2 ⁢O 3 /Hf 0.8 ⁢Zr 0.2 ⁢O 2 /Nb tunnel junctions

Josephson diode (JD) effect in Josephson tunnel junctions (JTJs) has attracted a great deal of attention due to its importance for developing superconducting-circuitry-based quantum technologies. Even though the preparation of high-quality JTJs by techniques employed in the semiconductor industry has been demonstrated, which was an important milestone because JTJs are the building blocks of superconducting electronics even before the quantum era, the JD effect has not been accomplished in them, nor has the highly desirable electrical control of the effect. We report here the fabrication of JTJs featuring a composite tunnel barrier of Al 2 ⁢O 3 and Hf 0.8 ⁢Zr 0.2 ⁢O 2 using complementary-metal-oxide-semiconductor compatible atomic layer deposition. These JTJs were found to show the JD effect in nominally zero magnetic fields with nonreciprocity controllable via an electric training current, yielding a surprisingly large diode efficiency. The quasiparticle tunneling, through which the Josephson coupling in a JTJ is established, was found to show theoretically expected gap features but no nonreciprocity. We attribute these observations to the simultaneous presence of positive and negative local Josephson couplings in the JTJs, with the negative Josephson coupling originating from indirect tunneling, which results in spontaneous time-reversal symmetry breaking. Finally, the double-minima washboard potential for the ensemble-averaged phase difference in the resistively and capacitively shunted junction model is shown to fully account for the experimentally observed JD effect.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Automated Framework for Groundwater Monitoring Using DWT with LSTM and Transformers

Environmental monitoring is critical for safeguarding public health and ecological well-being. Traditional data structuring and workflow monitoring methods consume significant time and effort, hindering timely insights and effective decision-making. Our study addresses this challenge by presenting an AI framework that automates data cleaning, structuring, and modeling processes, specifically targeting applications in groundwater monitoring. By leveraging automation for data processing and model training, our framework establishes a novel and efficient paradigm for environmental monitoring, with its potential application to the vast network of over a hundred Department of Energy Environmental Management (DoE-EM) cleanup sites across the country. It analyzes data streams from a network of groundwater Internet-of-Things (IoT) sensors deployed at the Savannah River Site (SRS) for prediction modeling. This allows human experts to focus on analysis and decision-making, ultimately leading to better environmental outcomes.The framework employs multivariate time-series forecasting methods to study and model the behavior of varying chemical analytes. The continuous learning process is enabled by utilizing deep learning techniques. It allows the framework to become more nuanced in its analysis over time, adapting to the specific characteristics of the environmental site and the evolving nature of contaminant behavior. Deep learning models known for sequence modeling, LSTM, and Transformers are employed for time series forecasting. Data processing and structuring are essential components significantly impacting the final model's performance. This hypothesis was proven by presenting a comparative analysis of model performance with processed and unprocessed data. The feature engineering approach utilized was the Discrete Wavelet Transform, which works well with time series data.

Discrete Wavelet Transform (DWT)↗

DOE OSTI2025

A high-throughput experimentation platform for data-driven discovery in electrochemistry

Automating electrochemical analyses combined with artificial intelligence is poised to accelerate discoveries in renewable energy sciences and technologies. This study presents an automated high-throughput electrochemical characterization (AHTech) platform as a cost-effective and versatile tool for rapidly assessing liquid analytes. The Python-controlled platform combines a liquid handling robot, potentiostat, and customizable microelectrode bundles for diverse, reproducible electrochemical measurements in microtiter plates, minimizing chemical consumption and manual effort. To showcase the capability of AHTech, we screened a library of 180 small molecules as electrolyte additives for aqueous zinc metal batteries, generating data for training machine learning models to predict Coulombic efficiencies. Key molecular features governing additive performance were elucidated using Shapley Additive exPlanations and Spearman’s correlation, pinpointing high-performance candidates like cis-4-hydroxy-d-proline, which achieved an average Coulombic efficiency of 99.52% over 200 cycles. The workflow established herein is highly adaptable, offering a powerful framework for accelerating the exploration and optimization of extensive chemical spaces across diverse energy storage and conversion fields.

Lin, Dian-Zhao [Johns Hopkins University, Baltimor↗

DOE OSTI2021

Development of Explainable, Knowledge-Guided AI Models to Enhance the E3SM Land Model Development and Uncertainty Quantification

Focal Area(s): (2)Predictive modeling using AI techniques and AI-derived model components; use of AI and other tools to design a prediction system comprising of a hierarchy of models. (3) Insight gleaned from complex data (both observed and simulated) using AI, big data analytics, and other advanced methods, including explainable AI and physics- or knowledge- guided AI. Science Challenge: The Energy Exascale Earth System Model (E3SM) is a fully coupled, state-of-the-science Earth system model that uses code optimized for DOE's advanced computers to address the most critical scientific questions facing our nation and society (Golaz et al., 2019). The E3SM Land model (ELM) is designed to understand how the changes in terrestrial land surfaces will interact with other Earth system components and has been used to understand hydrologic cycles, biogeophysics, and ecosystem dynamics. In spite of great successes, the ELM has several known issues that restrain rapid improvements. For example, the ELM uses equilibrium models to simulate dynamic land-climate interactions and it requires long model spin-up time to identify suitable initial conditions for transient simulations. The ELM lacks built-in uncertainty mechanisms that can improve the robustness of model predictions. The ELM is a holistic, deterministic model system with a rigid design, and in many situations, it is hard to modify the ELM system to incorporate new theory/hypothesis and new data across scales to address emerging science problems (such as predicting the impacts of water cycle extremes). In addition, The ELM is technically optimized for traditional CPU-centric computers and it cannot fully utilize the current and incoming leadership computers for model simulations and uncertainty quantification (UQ). The success of artificial intelligence (AI) has inspired scientists to use AI models to discover intrinsic features from simulation data (Chattopadhyay et al., 2020) and observational data (Reichstein et al., 2019) to gain further process understanding of Earth science problems. However, autonomous AI model training through deep learning usually requires a huge amount of annotated data. To overcome the limitations from the data and computing resources, knowledge-guided AI models are necessary where human-knowledge is ingested in model construction (Banino et al., 2018) and training process (Silver et al., 2016) for efficient learning. Herein, we present a new way that leverages the process understanding from the ELM to guide AI model development for the ELM enhancement and UQ. We hope this study can inspire further Earth and environmental system model developments and transformations.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Brief Overview of the NCSP [Slides]

The mission of the NCSP is to provide sustainable expert leadership, direction, and the technical infrastructure necessary to develop, maintain, and disseminate the essential technical tools, training, and data required to support safe, efficient fissionable material operations within the Department of Energy. The vision of the NCSP is a continually improving, adaptable, and transparent program that communicates and collaborates globally to incorporate technology, practices, and programs to be responsive to the essential technical needs of those responsible for developing, implementing, and maintaining nuclear criticality safety.

2021 NCSP TPR Best Paper Award↗

DOE OSTI2021

Overview of the NCSP Nuclear Data Program [Slides]

The mission of the NCSP is to provide sustainable expert leadership, direction and the technical infrastructure necessary to develop, maintain and disseminate the essential technical tools, training and data required to support safe, efficient fissionable material operations within the Department of Energy. The vision of the NCSP is to create a continually improving, adaptable and transparent program that communicates and collaborates globally to incorporate technology, practices and programs to be responsive to the essential technical needs of those responsible for developing, implementing and maintaining nuclear criticality safety.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2022

Brief Overview of the DOE/NNSA Nuclear Criticality Safety Program [Slides]

The mission of the DOE/NNSA Nuclear Criticality Safety Program is to provide sustainable expert leadership, direction and the technical infrastructure necessary to develop, maintain, and disseminate the essential technical tools, training, and data required to support safe, efficient fissionable material operations within DOE. The vision of the program is to create a continually improving, adaptable, and transparent program that communicates and collaborates globally to incorporate technology, practices, and programs to be responsive to the essential technical needs of those responsible for developing, implementing, and maintaining nuclear criticality safety.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

DOE OSTI2025

Accelerating Floating-Point Computations with Intel AMX

Intel AMX is a built-in component of recent Intel CPU architectures, first supported by the Intel Sapphire Rapids in 2023, that enables efficient dense matrix multiplications using mixed precision with low-precision data types. The popularity of mixed-precision algorithms has grown recently, primarily due to their use on GPUs to enhance the efficiency of HPC applications, particularly for the training of large language models. The availability of mixed precision on CPUs represents a cost-effective solution for applications where high speed is not critical. This report shows how to use the Intel AMX accelerator through examples in C++ and Python. The examples will focus on mixed-precision floating-point operations obtained by the use of bfloat16 (or BF16) to accelerate code in single precision. We employ a bottom-up methodology, starting from specific register instructions (TMUL operation) to higher-level applications in libraries such as Intel MKL, PyTorch, and TensorFlow, ensuring a comprehensive understanding of the accelerator's potential. Additionally, we provide insights into the expected performance gains when leveraging the accelerator on the Kestrel HPC machine at the National Renewable Energy Laboratory.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Applications and Techniques for Fast Machine Learning in Science

In this community review report, we discuss applications and techniques for fast machine learning (ML) in science—the concept of integrating powerful ML methods into the real-time experimental data processing loop to accelerate scientific discovery. The material for the report builds on two workshops held by the Fast ML for Science community and covers three main areas: applications for fast ML across a number of scientific domains; techniques for training and implementing performant and resource-efficient ML algorithms; and computing architectures, platforms, and technologies for deploying these algorithms. We also present overlapping challenges across the multiple scientific domains where common solutions can be found. This community report is intended to give plenty of examples and inspiration for scientific discovery through integrated and accelerated ML solutions. This is followed by a high-level overview and organization of technical advances, including an abundance of pointers to source material, which can enable these breakthroughs.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2025

Equation-Free Coarse Control of Distributed Parameter Systems via Local Neural Operators

The control of high-dimensional distributed parameter systems (DPS) remains a challenge when explicit coarse-grained equations are unavailable. Classical equation-free (EF) approaches rely on fine-scale simulators treated as black-box timesteppers. However, repeated simulations for steady-state computation, linearization, and control design are often computationally prohibitive, or the microscopic timestepper may not even be available, leaving us with data as the only resource. We propose a data-driven alternative that uses local neural operators, trained on spatiotemporal microscopic/mesoscopic data, to obtain efficient short-time solution operators. These surrogates are employed within Krylov subspace methods to compute coarse steady and unsteady-states, while also providing Jacobian information in a matrix-free manner. Krylov-Arnoldi iterations then approximate the dominant eigenspectrum, yielding reduced models that capture the open-loop slow dynamics without explicit Jacobian assembly. Both discrete-time Linear Quadratic Regulator (dLQR) and pole-placement (PP) controllers are based on this reduced system and lifted back to the full nonlinear dynamics, thereby closing the feedback loop.

93B52, 93C20, 47N70, 65J15, 65M32, 68T07, 68T20, 6↗

DOE OSTI2025

Flow annealed importance sampling bootstrap meets differentiable particle physics

High-energy physics requires the generation of large numbers of simulated data samples from complex but analytically tractable distributions called matrix elements. Surrogate models, such as normalizing flows, are gaining popularity for this task due to their computational efficiency. We adopt an approach based on flow annealed importance sampling bootstrap (FAB) that evaluates the differentiable target density during training and helps avoid the costly generation of training data in advance. We show that FAB reaches higher sampling efficiency with fewer target evaluations in high dimensions in comparison to other methods.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2020

Achieving Versatile Energy Efficiency With the WANDERER Biped Robot

Legged humanoid robots promise revolutionary mobility and effectiveness in environments built for humans. However, inefficient use of energy significantly limits their practical adoption. The humanoid biped walking anthropomorphic novelly-driven efficient robot for emergency response (WANDERER) achieves versatile, efficient mobility, and high endurance via novel drive-trains and passive joint mechanisms. Results of a test in which WANDERER walked for more than 4 h and covered 2.8 km on a treadmill, are presented. Results of laboratory experiments showing even more efficient walking are also presented and analyzed in this article. WANDERER's energetic performance and endurance are believed to exceed the prior literature in human-scale humanoid robots. This article describes WANDERER, the analytical methods and innovations that enable its design, and system-level energy efficiency results.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗