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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 163 records · Page 9

Machine learning of high dimensional data on a noisy quantum processor

Abstract Quantum kernel methods show promise for accelerating data analysis by efficiently learning relationships between input data points that have been encoded into an exponentially large Hilbert space. While this technique has been used successfully in small-scale experiments on synthetic datasets, the practical challenges of scaling to large circuits on noisy hardware have not been thoroughly addressed. Here, we present our findings from experimentally implementing a quantum kernel classifier on real high-dimensional data taken from the domain of cosmology using Google’s universal quantum processor, Sycamore. We construct a circuit ansatz that preserves kernel magnitudes that typically otherwise vanish due to an exponentially growing Hilbert space, and implement error mitigation specific to the task of computing quantum kernels on near-term hardware. Our experiment utilizes 17 qubits to classify uncompressed 67 dimensional data resulting in classification accuracy on a test set that is comparable to noiseless simulation.

97 MATHEMATICS AND COMPUTING↗

Boundaries of quantum supremacy via random circuit sampling

Abstract Google’s quantum supremacy experiment heralded a transition point where quantum computers can evaluate a computational task, random circuit sampling, faster than classical supercomputers. We examine the constraints on the region of quantum advantage for quantum circuits with a larger number of qubits and gates than experimentally implemented. At near-term gate fidelities, we demonstrate that quantum supremacy is limited to circuits with a qubit count and circuit depth of a few hundred. Larger circuits encounter two distinct boundaries: a return of a classical advantage and practically infeasible quantum runtimes. Decreasing error rates cause the region of a quantum advantage to grow rapidly. At error rates required for early implementations of the surface code, the largest circuit size within the quantum supremacy regime coincides approximately with the smallest circuit size needed to implement error correction. Thus, the boundaries of quantum supremacy may fortuitously coincide with the advent of scalable, error-corrected quantum computing.

97 MATHEMATICS AND COMPUTING↗

Traversable wormhole dynamics on a quantum processor

The holographic principle, theorized to be a property of quantum gravity, postulates that the description of a volume of space can be encoded on a lower-dimensional boundary. The anti-de Sitter (AdS)/conformal field theory correspondence or duality is the principal example of holography. The Sachdev–Ye–Kitaev (SYK) model of N >> 1 Majorana fermions has features suggesting the existence of a gravitational dual in AdS 2 , and is a new realization of holography. Here, we invoke the holographic correspondence of the SYK many-body system and gravity to probe the conjectured ER=EPR relation between entanglement and spacetime geometry through the traversable wormhole mechanism as implemented in the SYK model. A qubit can be used to probe the SYK traversable wormhole dynamics through the corresponding teleportation protocol. This can be realized as a quantum circuit, equivalent to the gravitational picture in the semiclassical limit of an infinite number of qubits. Here we use learning techniques to construct a sparsified SYK model that we experimentally realize with 164 two-qubit gates on a nine-qubit circuit and observe the corresponding traversable wormhole dynamics. Despite its approximate nature, the sparsified SYK model preserves key properties of the traversable wormhole physics: perfect size winding, coupling on either side of the wormhole that is consistent with a negative energy shockwave, a Shapiro time delay, causal time-order of signals emerging from the wormhole, and scrambling and thermalization dynamics. Our experiment was run on the Google Sycamore processor. By interrogating a two-dimensional gravity dual system, our work represents a step towards a program for studying quantum gravity in the laboratory. Future developments will require improved hardware scalability and performance as well as theoretical developments including higher-dimensional quantum gravity duals and other SYK-like models.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

An autonomous laboratory for the accelerated synthesis of novel materials

To close the gap between the rates of computational screening and experimental realization of novel materials, we introduce the A-Lab, an autonomous laboratory for the solid-state synthesis of inorganic powders. This platform uses computations, historical data from the literature, machine learning (ML) and active learning to plan and interpret the outcomes of experiments performed using robotics. Over 17 days of continuous operation, the A-Lab realized 41 novel compounds from a set of 58 targets including a variety of oxides and phosphates that were identified using large-scale ab initio phase-stability data from the Materials Project and Google DeepMind. Synthesis recipes were proposed by natural-language models trained on the literature and optimized using an active-learning approach grounded in thermodynamics. Analysis of the failed syntheses provides direct and actionable suggestions to improve current techniques for materials screening and synthesis design. The high success rate demonstrates the effectiveness of artificial-intelligence-driven platforms for autonomous materials discovery and motivates further integration of computations, historical knowledge and robotics.

36 MATERIALS SCIENCE↗

SARS-CoV2 billion-compound docking

Abstract This dataset contains ligand conformations and docking scores for 1.4 billion molecules docked against 6 structural targets from SARS-CoV2, representing 5 unique proteins: MPro, NSP15, PLPro, RDRP, and the Spike protein. Docking was carried out using the AutoDock-GPU platform on the Summit supercomputer and Google Cloud. The docking procedure employed the Solis Wets search method to generate 20 independent ligand binding poses per compound. Each compound geometry was scored using the AutoDock free energy estimate, and rescored using RFScore v3 and DUD-E machine-learned rescoring models. Input protein structures are included, suitable for use by AutoDock-GPU and other docking programs. As the result of an exceptionally large docking campaign, this dataset represents a valuable resource for discovering trends across small molecule and protein binding sites, training AI models, and comparing to inhibitor compounds targeting SARS-CoV-2. The work also gives an example of how to organize and process data from ultra-large docking screens.

60 APPLIED LIFE SCIENCES↗

Medication abortion via digital health in the United States: a systematic scoping review

Digital health, including telemedicine, has increased access to abortion care. The convenience, flexibility of appointment times, and ensured privacy to abortion users may make abortion services via telemedicine preferable. This scoping review systematically mapped studies conducted on abortion services via telemedicine, including their effectiveness and acceptability for abortion users and providers. All published papers included abortion services via telemedicine in the United States were considered. Articles were searched in PubMed, CINAHL, and Google Scholar databases in September 2022. The findings were synthesized narratively, and the PRISMA-ScR guidelines were used to report this study. Out of 757 retrieved articles, 33 articles were selected based on the inclusion criteria. These studies were published between 2011 and 2022, with 24 published in the last 3 years. The study found that telemedicine increased access to abortion care in the United States, especially for people in remote areas or those worried about stigma from in-person visits. The effectiveness of abortion services via telemedicine was comparable to in-clinic visits, with 6% or fewer abortions requiring surgical intervention. Both care providers and abortion seekers expressed positive perceptions of telemedicine-based abortion services. However, abortion users reported mixed emotions, with some preferring in-person visits. The most common reasons for choosing telemedicine included the distance to the abortion clinic, convenience, privacy, cost, flexibility of appointment times, and state laws imposing waiting periods or restrictive policies. Telemedicine offered a preferable option for abortion seekers and providers. The feasibility of accessing abortion services via telemedicine in low-resource settings needs further investigation.

60 APPLIED LIFE SCIENCES↗

Seamless integration of commercial Clouds with ATLAS Distributed Computing

The CERN ATLAS Experiment successfully uses a worldwide dis-tributed computing Grid infrastructure to support its physics programme at the Large Hadron Collider (LHC). The Grid workflow system PanDA routinely manages up to 700,000 concurrently running production and analysis jobs to process simulation and detector data. In total more than 500 PB of data are distributed over more than 150 sites in the WLCG and handled by the ATLAS data management system Rucio. To prepare for the ever growing data rate in future LHC runs new developments are underway to embrace industry accepted protocols and technologies, and utilize opportunistic resources in a standard way. This paper reviews how the Google and Amazon Cloud computing ser-vices have been seamlessly integrated as a Grid site within PanDA and Rucio. Performance and brief cost evaluations will be discussed. Such setups could offer advanced Cloud tool-sets and provide added value for analysis facilities that are under discussions for LHC Run-4.

97 MATHEMATICS AND COMPUTING↗

Accelerating End-to-End Deep Learning for Particle Reconstruction using CMS open data

Machine learning algorithms are gaining ground in high energy physics for applications in particle and event identification, physics analysis, detector reconstruction, simulation and trigger. Currently, most data-analysis tasks at LHC experiments benefit from the use of machine learning. Incorporating these computational tools in the experimental framework presents new challenges. This paper reports on the implementation of the end-to-end deep learning with the CMS software framework and the scaling of the end-to-end deep learning with multiple GPUs. The end-to-end deep learning technique combines deep learning algorithms and low-level detector representation for particle and event identification. We demonstrate the end-to-end implementation on a top quark benchmark and perform studies with various hardware architectures including single and multiple GPUs and Google TPU.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Extending Rucio with modern cloud storage support

Rucio is a software framework designed to facilitate scientific collaborations in efficiently organising, managing, and accessing extensive volumes of data through customizable policies. The framework enables data distribution across globally distributed locations and heterogeneous data centres, integrating various storage and network technologies into a unified federated entity. Rucio offers advanced features like distributed data recovery and adaptive replication, and it exhibits high scalability, modularity, and extensibility. Originally developed to meet the requirements of the high-energy physics experiment ATLAS, Rucio has been continuously expanded to support LHC experiments and diverse scientific communities. Recent R&D projects within these communities have evaluated the integration of both private and commercially-provided cloud storage systems, leading to the development of additional functionalities for seamless integration within Rucio. Furthermore, the underlying systems, FTS and GFAL/Davix, have been extended to cater to specific use cases. This contribution focuses on the technical aspects of this work, particularly the challenges encountered in building a generic interface for self-hosted cloud storage, such as MinIO or CEPH S3 Gateway, and established providers like Google Cloud Storage and Amazon Simple Storage Service. Additionally, the integration of decentralised clouds like SEAL is explored. Key aspects, including authentication and authorisation, direct and remote access, throughput and cost estimation, are highlighted, along with shared experiences in daily operations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

The ATLAS experiment software on ARM

With an increased dataset obtained during the Run 3 of the LHC at CERN and the even larger expected increase of the dataset by more than one order of magnitude for the HL-LHC, the ATLAS experiment is reaching the limits of the current data processing model in terms of traditional CPU resources based on x86_64 architectures and an extensive program for software upgrades towards the HL-LHC has been set up. The ARM architecture is becoming a competitive and energy efficient alternative. Some surveys indicate its increased presence in HPCs and commercial clouds, and some WLCG sites have expressed their interest. Chip makers are also developing their next generation solutions on ARM architectures, sometimes combining ARM and GPU processors in the same chip. Consequently it is important that the ATLAS software embraces the change and is able to successfully exploit this architecture. We report on the successful porting to ARM of the Athena software framework, which is used by ATLAS for both online and offline computing operations. Furthermore we report on the successful validation of simulation workflows running on ARM resources. For this we have set up an ATLAS Grid site using ARM compatible middleware and containers on Amazon Web Services (AWS) ARM resources. The ARM version of Athena is fully integrated in the regular software build system and distributed in the same way as other software releases. In addition, the workflows have been integrated into the HEPscore benchmark suite which is the planned WLCG wide replacement of the HepSpec06 benchmark used for Grid site pledges. In the overall porting process we have used resources on AWS, Google Cloud Platform (GCP) and CERN. A performance comparison of different architectures and resources will be discussed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Super-resolution and signal separation in contact Kelvin probe force microscopy of electrochemically active ferroelectric materials

In this work, imaging mechanisms in contact Kelvin probe force microscopy (cKPFM) are explored via information theory-based methods. Gaussian processes are used to achieve super-resolution in the cKPFM signal, effectively extrapolating across the spatial and parameter space. Tensor factorization is applied to reduce the multidimensional signal to the tensor convolution of the scalar functions that show a clear trending behavior with the imaging parameters. These methods establish a workflow for the analysis of the multidimensional datasets that can then be related to the relevant physical mechanisms. We also provide an interactive Google Colab notebook that goes through all the analyses discussed in the paper.

36 MATERIALS SCIENCE↗

TeraChem protocol buffers ( TCPB ): Accelerating QM and QM/MM simulations with a client–server model

The routine use of electronic structures in many chemical simulation applications calls for efficient and easy ways to access electronic structure programs. Here, we describe how the graphics processing unit (GPU) accelerated electronic structure program TeraChem can be set up as an electronic structure server, to be easily accessed by third-party client programs. We exploit Google’s protocol buffer framework for data serialization and communication. The client interface, called TeraChem protocol buffers (TCPB), has been designed for ease of use and compatibility with multiple programming languages, such as C++, Fortran, and Python. To demonstrate the ease of coupling third-party programs with electronic structures using TCPB, we have incorporated the TCPB client into Amber for quantum mechanics/molecular mechanics (QM/MM) simulations. The TCPB interface saves time with GPU initialization and I/O operations, achieving a speedup of more than 2× compared to a prior file-based implementation for a QM region with ~250 basis functions. We demonstrate the practical application of TCPB by computing the free energy profile of p-hydroxybenzylidene-2,3-dimethylimidazolinone (p-HBDI - )—a model chromophore in green fluorescent proteins—on the first excited singlet state using Hamiltonian replica exchange for enhanced sampling. All calculations in this work have been performed with the non-commercial freely-available version of TeraChem, which is sufficient for many QM region sizes in common use.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Dynamic in-context learning with conversational models for data extraction and materials property prediction

The advent of natural language processing and large language models (LLMs) has revolutionized the extraction of data from unstructured scholarly papers. However, ensuring data trustworthiness remains a significant challenge. In this paper, we introduce PropertyExtractor, an open-source tool that leverages advanced conversational LLMs such as Google gemini-pro and OpenAI gpt-4, blends zero-shot with few-shot in-context learning, and employs engineered prompts for the dynamic refinement of structured information hierarchies—enabling autonomous, efficient, scalable, and accurate identification, extraction, and verification of material property data. Our tests on material data demonstrate precision and recall that exceed 95% with an error rate of ∼9%, highlighting the effectiveness and versatility of the toolkit. Finally, databases for 2D material thicknesses, a critical parameter for device integration, and energy bandgap values are developed using PropertyExtractor. In particular, for the thickness database, the rapid evolution of the field has outpaced both experimental measurements and computational methods, creating a significant data gap. Our work addresses this gap and showcases the potential of PropertyExtractor as a reliable and efficient tool for the autonomous generation of various material property databases, advancing the field.

Ekuma, Chinedu E. (ORCID:0000000258527556)↗

Laboratory earthquake forecasting: A machine learning competition

Earthquake prediction, the long-sought holy grail of earthquake science, continues to confound Earth scientists. Could we make advances by crowdsourcing, drawing from the vast knowledge and creativity of the machine learning (ML) community? We used Google’s ML competition platform, Kaggle, to engage the worldwide ML community with a competition to develop and improve data analysis approaches on a forecasting problem that uses laboratory earthquake data. The competitors were tasked with predicting the time remaining before the next earthquake of successive laboratory quake events, based on only a small portion of the laboratory seismic data. The more than 4,500 participating teams created and shared more than 400 computer programs in openly accessible notebooks. Complementing the now well-known features of seismic data that map to fault criticality in the laboratory, the winning teams employed unexpected strategies based on rescaling failure times as a fraction of the seismic cycle and comparing input distribution of training and testing data. In addition to yielding scientific insights into fault processes in the laboratory and their relation with the evolution of the statistical properties of the associated seismic data, the competition serves as a pedagogical tool for teaching ML in geophysics. The approach may provide a model for other competitions in geosciences or other domains of study to help engage the ML community on problems of significance.

58 GEOSCIENCES↗

Enhanced plasma performance in C-2W advanced beam-driven field-reversed configuration experiments

TAE Technologies’ fifth-generation fusion device, C-2W (also called ‘Norman’), is the world’s largest compact-toroid device and has made significant progress in field-reversed configuration (FRC) plasma performance. C-2W produces record breaking, macroscopically stable, high-temperature advanced beam-driven FRC plasmas, dominated by injected fast particles and sustained in steady state, which is primarily limited by neutral-beam (NB) pulse duration. The NB power supply system has recently been upgraded to extend the pulse length from 30 ms to 40 ms, which allows for a longer plasma lifetime and thus better characterization and further enhancement of FRC performance. An active plasma control system is routinely used in C-2W to produce consistent FRC performance as well as for reliable machine operations using magnet coils, edge-biasing electrodes, gas injection and tunable-energy NBs. Google’s machine learning framework for experimental optimization has also been routinely used to enhance plasma performance. D

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Diverging climate response of corn yield and carbon use efficiency across the U.S.

Abstract In this paper, we developed an open-source package to analyze the overall trend and responses of both carbon use efficiency (CUE) and corn yield to climate factors for the contiguous United States. Our algorithm enables automatic retrieval of remote sensing data through the Google Earth Engine (GEE) and U.S. Department of Agriculture (USDA) agricultural production data at the county level through application programming interface (API). Firstly, we integrated satellite products of net primary productivity and gross primary productivity based on the Moderate Resolution Imaging Spectroradiometer (MODIS) sensor, and climatic variables from the European Centre for Medium-Range Weather Forecasts. Secondly, we calculated CUE and commonly used climate metrics. Thirdly, we investigated the spatial heterogeneity of these variables. We applied a random forest algorithm to identify the key climate drivers of CUE and crop yield, and estimated the responses of CUE and yield to climate variability using the spatial moving window regression across the U.S. Our results show that growing degree days (GDD) has the highest predictive power for both CUE and yield, while extreme degree days (EDD) is the least important explanatory variable. Moreover, we observed that in most areas of the U.S., yield increases or stays the same with higher GDD and precipitation. However, CUE decreases with higher GDD in the north and shows more mixed and fragmented interactions in the south. Notably, there are some exceptions where yield is negatively correlated with precipitation in the Missouri and Mississippi River Valleys. As global warming continues, we anticipate a decrease in CUE throughout the vast northern part of the country, despite the possibility of yield remaining stable or increasing.

54 ENVIRONMENTAL SCIENCES↗

Cropland abandonment between 1986 and 2018 across the United States: spatiotemporal patterns and current land uses

Knowing where and when croplands have been abandoned or otherwise removed from cultivation is fundamental to evaluating future uses of these areas, e.g. as sites for ecological restoration, recultivation, bioenergy production, or other uses. However, large uncertainties remain about the location and time of cropland abandonment and how this process and the availability of associated lands vary spatially and temporally across the United States. Here, we present a nationwide, 30 m resolution map of croplands abandoned throughout the period of 1986–2018 for the conterminous United States (CONUS). We mapped the location and time of abandonment from annual cropland layers we created in Google Earth Engine from 30 m resolution Landsat imagery using an automated classification method and training data from the U.S. Department of Agriculture Cropland Data Layer. Our abandonment map has overall accuracies of 0.91 and 0.65 for the location and time of abandonment, respectively. From 1986 to 2018, 12.3 (±2.87) million hectares (Mha) of croplands were abandoned across CONUS, with areas of greatest change over the Ogallala Aquifer, the southern Mississippi Alluvial Plain, the Atlantic Coast, North Dakota, northern Montana, and eastern Washington state. The average annual nationwide abandoned area across our study period was 0.51 Mha per year. Annual abandonment peaked between 1997 and 1999 at a rate of 0.63 Mha year –1 , followed by a continuous decrease to 0.41 Mha year –1 in 2009–2011. Among the abandoned croplands, 53% (6.5 Mha) changed to grassland and pasture, 18.6% (2.28 Mha) to shrubland and forest, 8.4% (1.03 Mha) to wetlands, and 4.6% (0.56 Mha) to non-vegetated lands. Of the areas that we mapped as abandoned, 19.6% (2.41 Mha) were enrolled in the Conservation Reserve Program as of 2020. Our new map highlights the long-term dynamic nature of agricultural land use and its relation to various competitive pressures and land use policies in the United States.

54 ENVIRONMENTAL SCIENCES↗

Enabling robust offline active learning for machine learning potentials using simple physics-based priors

Abstract Machine learning surrogate models for quantum mechanical simulations have enabled the field to efficiently and accurately study material and molecular systems. Developed models typically rely on a substantial amount of data to make reliable predictions of the potential energy landscape or careful active learning (AL) and uncertainty estimates. When starting with small datasets, convergence of AL approaches is a major outstanding challenge which has limited most demonstrations to online AL. In this work we demonstrate a Δ-machine learning (ML) approach that enables stable convergence in offline AL strategies by avoiding unphysical configurations with initial datasets as little as a single data point. We demonstrate our framework’s capabilities on a structural relaxation, transition state calculation, and molecular dynamics simulation, with the number of first principle calculations being cut down anywhere from 70%–90%. The approach is incorporated and developed alongside AMP torch , an open-source ML potential package, along with interactive Google Colab notebook examples.

Shuaibi, Muhammed↗