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At least 199 records · Page 11

Physics‐Informed Machine Learning for Inverse Design of Optical Metamaterials

Optical metamaterials manipulate light through various confinement and scattering processes, offering unique advantages like high performance, small form factor and easy integration with semiconductor devices. However, designing metasurfaces with suitable optical responses for complex metamaterial systems remains challenging due to the exponentially growing computation cost and the ill‐posed nature of inverse problems. To expedite the computation for the inverse design of metasurfaces, a physics‐informed deep learning (DL) framework is used. A tandem DL architecture with physics‐based learning is used to select designs that are scientifically consistent, have low error in design prediction, and accurate reconstruction of optical responses. The authors focus on the inverse design of a representative plasmonic device and consider the prediction of design for the optical response of a single wavelength incident or a spectrum of wavelength in the visible light range. The physics‐based constraint is derived from solving the electromagnetic wave equations for a simplified homogenized model. The model converges with an accuracy up to 97% for inverse design prediction with the optical response for the visible light spectrum as input, and up to 96% for optical response of single wavelength of light as input, with optical response reconstruction accuracy of 99%.

Sarkar, Sulagna↗

Strong Correlation Between Superconductivity and Ferromagnetism in an Fe-Chalcogenide Superconductor

The interplay among topology, superconductivity, and magnetism promises to bring a plethora of exotic and unintuitive behaviors in emergent quantum materials. The family of Fe-chalcogenide superconductors FeTe x Se 1–x are directly relevant in this context due to their intrinsic topological band structure, high-temperature superconductivity, and unconventional pairing symmetry. Despite enormous promise and expectation, the local magnetic properties of FeTe x Se 1–x remain largely unexplored, which prevents a comprehensive understanding of their underlying material properties. Exploiting nitrogen vacancy (NV) centers in diamond, here we report nanoscale quantum sensing and imaging of magnetic flux generated by exfoliated FeTe x Se 1–x flakes, demonstrating strong correlation between superconductivity and ferromagnetism in FeTe x Se 1–x . The coexistence of superconductivity and ferromagnetism in an established topological superconductor opens up new opportunities for exploring exotic spin and charge transport phenomena in quantum materials. The demonstrated coupling between NV centers and FeTe x Se 1–x may also find applications in developing hybrid architectures for next-generation, solid-state-based quantum information technologies.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Decoding the protein–ligand interactions using parallel graph neural networks

Abstract Protein–ligand interactions (PLIs) are essential for biochemical functionality and their identification is crucial for estimating biophysical properties for rational therapeutic design. Currently, experimental characterization of these properties is the most accurate method, however, this is very time-consuming and labor-intensive. A number of computational methods have been developed in this context but most of the existing PLI prediction heavily depends on 2D protein sequence data. Here, we present a novel parallel graph neural network (GNN) to integrate knowledge representation and reasoning for PLI prediction to perform deep learning guided by expert knowledge and informed by 3D structural data. We develop two distinct GNN architectures: $$\hbox {GNN}_{\mathrm{F}}$$ GNN F is the base implementation that employs distinct featurization to enhance domain-awareness, while $$\hbox {GNN}_{\mathrm{P}}$$ GNN P is a novel implementation that can predict with no prior knowledge of the intermolecular interactions. The comprehensive evaluation demonstrated that GNN can successfully capture the binary interactions between ligand and protein’s 3D structure with 0.979 test accuracy for $$\hbox {GNN}_{\mathrm{F}}$$ GNN F and 0.958 for $$\hbox {GNN}_{\mathrm{P}}$$ GNN P for predicting activity of a protein–ligand complex. These models are further adapted for regression tasks to predict experimental binding affinities and $$\hbox {pIC}_{\mathrm{50}}$$ pIC 50 crucial for compound’s potency and efficacy. We achieve a Pearson correlation coefficient of 0.66 and 0.65 on experimental affinity and 0.50 and 0.51 on $$\hbox {pIC}_{\mathrm{50}}$$ pIC 50 with $$\hbox {GNN}_{\mathrm{F}}$$ GNN F and $$\hbox {GNN}_{\mathrm{P}}$$ GNN P , respectively, outperforming similar 2D sequence based models. Our method can serve as an interpretable and explainable artificial intelligence (AI) tool for predicted activity, potency, and biophysical properties of lead candidates. To this end, we show the utility of $$\hbox {GNN}_{\mathrm{P}}$$ GNN P on SARS-Cov-2 protein targets by screening a large compound library and comparing the prediction with the experimentally measured data.

59 BASIC BIOLOGICAL SCIENCES↗

El-CID: a filter for gravitational-wave electromagnetic counterpart identification

ABSTRACT As gravitational-wave (GW) interferometers become more sensitive and probe ever more distant reaches, the number of detected binary neutron star mergers will increase. However, detecting more events farther away with GWs does not guarantee corresponding increase in the number of electromagnetic counterparts of these events. Current and upcoming wide-field surveys that participate in GW follow-up operations will have to contend with distinguishing the kilonova (KN) from the ever increasing number of transients they detect, many of which will be consistent with the GW sky-localization. We have developed a novel tool based on a temporal convolutional neural network architecture, trained on sparse early-time photometry and contextual information for Electromagnetic Counterpart Identification (El-CID). The overarching goal for El-CID is to slice through list of new transient candidates that are consistent with the GW sky localization, and determine which sources are consistent with KNe, allowing limited target-of-opportunity resources to be used judiciously. In addition to verifying the performance of our algorithm on an extensive testing sample, we validate it on AT2017gfo – the only EM counterpart of a binary neutron star merger discovered to date – and AT2019npv – a supernova that was initially suspected as a counterpart of the GW event, GW190814, but was later ruled out after further analysis.

79 ASTRONOMY AND ASTROPHYSICS↗

Scalable Pattern Matching in Metadata Graphs via Constraint Checking

Pattern matching is a fundamental tool for answering complex graph queries. Unfortunately, existing solutions have limited capabilities: They do not scale to process large graphs and/or support only a restricted set of search templates or usage scenarios. Moreover, the algorithms at the core of the existing techniques are not suitable for today’s graph processing infrastructures relying on horizontal scalability and shared-nothing clusters, as most of these algorithms are inherently sequential and difficult to parallelize. In this article we present an algorithmic pipeline that bases pattern matching on constraint checking. The key intuition is that each vertex and edge participating in a match has to meet a set of constraints implicitly specified by the search template. These constraints can be verified independently and typically are less expensive to compute than searching the full template. The pipeline we propose generates these constraints and iterates over them to eliminate all the vertices and edges that do not participate in any match, thus reducing the background graph to a subgraph that is the union of all template matches—the complete set of all vertices and edges that participate in at least one match. Additional analysis can be performed on this annotated, reduced graph, such as full match enumeration, match counting, or computing vertex/edge centrality. Furthermore, a vertex-centric formulation for constraint checking algorithms exists, and this makes it possible to harness existing high-performance, vertex-centric graph processing frameworks. This technique (i) enables highly scalable pattern matching in metadata (labeled) graphs; (ii) supports arbitrary patterns with 100% precision; (iii) enables tradeoffs between precision and time-to-solution, while always selects all vertices and edges that participate in matches, thus offering 100% recall; and (iv) supports a set of popular data analytics scenarios. We implement our approach on top of HavoqGT, an open-source asynchronous graph processing framework, and demonstrate its advantages through strong and weak scaling experiments on massive scale real-world (up to 257 billion edges) and synthetic (up to 4.4 trillion edges) labeled graphs, respectively, and at scales (1,024 nodes / 36,864 cores), orders of magnitude larger than used in the past for similar problems. This article serves two purposes: First, it synthesises the knowledge accumulated during a long-term project. Second, it presents new system features, usage scenarios, optimizations, and comparisons with related work that strengthen the confidence that pattern matching based on iterative pruning via constraint checking is an effective and scalable approach in practice. The new contributions include the following: (i) We demonstrate the ability of the constraint checking approach to efficiently support two additional search scenarios that often emerge in practice, interactive incremental search and exploratory search. (ii) We empirically compare our solution with two additional state-of-the-art systems, Arabsque and TriAD. (iii) We show the ability of our solution to accommodate a more diverse range of datasets with varying properties, e.g., scale, skewness, label distribution, and match frequency. (iv) We introduce or extend a number of system features (e.g., work aggregation, load balancing, and the ability to cap the generated traffic) and design optimizations and demonstrate their advantages with respect to improving performance and scalability. (v) We present bottleneck analysis and insights into artifacts that influence performance. (vi) We present a theoretical complexity argument that motivates the performance gains we observe.

97 MATHEMATICS AND COMPUTING↗

I/O Access Patterns in HPC Applications: A 360-Degree Survey

The high-performance computing I/O stack has been complex due to multiple software layers, the inter-dependencies among these layers, and the different performance tuning options for each layer. In this complex stack, the definition of an “I/O access pattern” has been reappropriated to describe what an application is doing to write or read data from the perspective of different layers of the stack, often comprising a different set of features. It has become common to have to redefine what is meant when discussing a pattern in every new study, as no assumption can be made. This survey aims to propose a baseline taxonomy, harnessing the I/O community’s knowledge over the past 20 years. This definition can serve as a common ground for high-performance computing I/O researchers and developers to apply known I/O tuning strategies and design new strategies for improving I/O performance. We seek to summarize and bring a consensus to the multiple ways to describe a pattern based on common features already used by the community over the years.

97 MATHEMATICS AND COMPUTING↗

Coupling of the Electricity and Transportation Sectors - Part II: Risk Assessment

This comprehensive report explores the intricate interplay through “sector coupling” between the Transportation Sector, Energy Sector, and the critical infrastructure challenges faced by the United States. Aligned with the ambitious federal goal of reducing greenhouse gas emissions, the report analyzes the present vulnerabilities in the fossil fuel supply chain, highlighting instances where the dependence on this industry has been susceptible to local and global disruptions. With a focus on risk assessment, this report establishes a framework to compare the fossil fuel-based transportation sector with the burgeoning electrified sector, considering the evolving technologies in electric vehicles (EVs) and the nascent charging infrastructure. This study delves into the historical reliability of fossil fuel-based transportation and identifies opportunities for strengthening sector coupling between transportation and the electric sector. Assessments of the gasoline-diesel supply chain provide insights into both opportunities and threats, offering a roadmap for creating a more reliable and resilient electrified transportation system. We modeled sectoral coupling scenarios for the current internal combustion engine (ICE)-based and future EV-dominant landscapes, leveraging qualitative sector attributes to identify relative strengths and weaknesses in Part 1 of the report. In this report (Part 2) we continue to understand the role of the electricity sector on transportation and develop a semi-quantitative methodology is employed to evaluate and compare the risks associated with the fossil fueled and electric transportation sector during emergency scenarios, drawing from real-world events like hurricanes and geopolitical disruptions. Different operational scenarios for the fossil fuel and electrified sectors have been developed to understand the risks associated with them. This report concludes with recommendations for the architectural designs of electric charging infrastructure, underlining the need for informed decisions in the transition towards a sustainable and resilient transportation future.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Renewable Energy and Storage Cybersecurity Research (RESCue) Pilot Final Report

The Renewable Energy and Storage Cybersecurity Research (RESCue) project is a collaborative effort aimed at securing the rapidly growing deployment of distributed energy resources (DERs) and transmission-connected hybrid renewable energy systems against escalating cyber threats. This project brings together major original equipment manufacturers (OEMs) of wind, solar, and energy storage, along with major asset owners and DOE National Laboratories, to collectively identify cyber threats, assess risks, and develop robust cybersecurity strategies and solutions. This publication the final report for the first year of the project.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Identification of Faults Susceptible to Induced Seismicity (Final Report)

Central to the work documented in this report is the capability of geocellular models to represent the geologic conceptual model updated with fault identification from machine learning and joint inversion modeling of microseismic data measured and recorded as a consequence of CO 2 injection at a field demonstration site: the Illinois Basin - Decatur Project (IBDP). This work required seven unique geocellular models with 100s of simulated variations to gain a very high degree of confidence in the identification of geologic features present that contributed to induced microseismicity at IBDP. All forward modeling: pressure modeling, stress modeling, and seismic modeling used the same geologic conceptual model and representations of that model at different scales. The pressure modeling and poroelastic modeling created “snapshots” of pore pressure and stress field changes at different times during CO 2 injection, in which microseismic events were clustered (in time). These pressure and stress snapshots, within the framework and architecture of the geologic conceptual model via the geocellular model, informed the single fault and fault network models to ascertain the likelihood of fault movement (seismic or aseismic). The outcomes of the pressure, stress, and fault/fault network (seismic) modeling confirmed that the faults in the geologic conceptual model in Task 2 were likely the source of microseismic events measured at IBDP and acted as conduits for pressure to be transmitted from the injection interval into the Precambrian crystalline basement rock. This closely coordinated and integrated unique modeling approach was conducted to prove the viability of our proposed workflow 1) to better resolve crystalline basement faults, 2) detect subseismic faults that could be activated by injection, 3) increase the certainty in fault detection and their susceptibility to release seismic energy, and 4) understand transmission of pressure vertically from the well to the underlying fractured crystalline basement. The proposed methodology was effective in guiding an iterative process of calibrating forward modeling results based on similar geocellular models while honoring the geologic conceptual model (i.e., characterization data and knowledge of regional geology); this led to higher level of certainty in the identification of fault/faults zones to control seismicity and transmission of pressure to the regions of recorded and located injection induced seismicity.

58 GEOSCIENCES↗

Machine Learning the Sixth Dimension: Stellar Radial Velocities from 5D Phase-space Correlations

The Gaia satellite will observe the positions and velocities of over a billion Milky Way stars. In the early data releases, the majority of observed stars do not have complete 6D phase-space information. In this Letter, we demonstrate the ability to infer the missing line-of-sight velocities until more spectroscopic observations become available. Here, we utilize a novel neural network architecture that, after being trained on a subset of data with complete phase-space information, takes in a star's 5D astrometry (angular coordinates, proper motions, and parallax) and outputs a predicted line-of-sight velocity with an associated uncertainty. Working with a mock Gaia catalog, we show that the network can successfully recover the distributions and correlations of each velocity component for stars that fall within ~5 kpc of the Sun. We also demonstrate that the network can accurately reconstruct the velocity distribution of a kinematic substructure in the stellar halo that is spatially uniform, even when it comprises a small fraction of the total star count.

79 ASTRONOMY AND ASTROPHYSICS↗

Intelligent Consequence Control by Aerial Reconnoiter Using Unmanned Systems

In a nuclear accident, or in the aftermath of an improvised nuclear device or radiological dispersal device detonation, radioactive materials may pose a severe health threat to individuals near the site of the incident. The Intelligent Consequence Control by Aerial Reconnoiter Using Unmanned Systems (ICARUS) does the dull, dirty, and dangerous (and, sometimes, deep) work of mapping and characterizing valuable information to enable a safe and appropriate response. ICARUS provides timely answers to the questions, “What is it?” “Where is it?”, and “How far does it extend?” Using commercial, off-the-shelf proven components, the integrated chemical, biological, radiological, nuclear, and explosives detection architecture for our drones provides a solution for collecting radiological, chemical, and optical information on developing complex situations, returning actionable data for determining if it is safe for further response efforts. ICARUS can determine and transmit the location, identity, and intensity of radionuclide contamination to a remote base station. It can deliver on the unexpected.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Allosteric prediction via convolutional neural networks and protein structural and dynamical features

Allostery is the phenomenon whereby a binding event or covalent modification at one site in a protein modulates function at a distal site, thus changing a protein’s functional state. As such, it is a ubiquitous aspect of protein functional regulation. Computationally predicting allosteric states is important as part of the broader challenge of functional annotation, but it also has practical implications for drug development, as targeting an allosteric site often affords greater specificity compared with targeting an orthosteric site. This study introduces a machine learning approach to predict the allosteric functional state using the small G-protein KRas as the model system, due to its implication in many types of cancer and being well studied as a result with many x-ray crystallographic structures of KRas available with different mutations and ligands bound. Using structural and dynamical features that can be cast as images, namely interatomic distances, contact maps, covariance, and mutual information, supervised learning was performed using convolutional neural networks. Two pretrained convolutional neural network architectures, GoogLeNet and ResNet18, were fine-tuned to classify KRas into active or inactive states based on these features. Across training regimes, atomic contact maps emerged as the most effective structural feature, whereas linearized mutual information outperformed covariance in capturing dynamical correlations relevant to allostery. Models achieved significant validation accuracy, with atomic contact maps yielding up to 90% accuracy. In conclusion, the findings suggest that integrating global structural rearrangements and correlated motion patterns with deep learning can reliably predict protein allosteric states, offering a promising framework for understanding allosteric regulation and developing targeted therapeutics.

Rajeshwar T., Rajitha [Oak Ridge National Laborato↗

AI-Enhanced Co-Design for Next-Generation Microelectronics: Innovating Innovation (Workshop Report)

The Artificial Intelligence Enhanced Co-Design for Next Generation Microelectronics virtual workshop was held April 4-5, 2023, and attended by subject matter experts from universities, industry, and national laboratories. This was the third in a series of workshops to motivate the research community to identify and address major challenges facing microelectronics research and production. The 2023 workshop focused on a set of topics from materials to computing algorithms, and included discussions on relevant federal legislation and such as the Creating Helpful Incentives to Produce Semiconductors and Science Act (CHIPS Act) which was signed into law in the summer of 2022. Talks at the workshop included edge computing in radiation environments, new materials for neuromorphic computing, advanced packaging for microelectronics, and new AI techniques. We also received project updates from several of the Department of Energy (DOE) microelectronics co-design projects funded in the fall of 2021, and from three of the Energy Frontier Research Centers (EFRCs) that had been funded in the fall of 2022. The workshop also conducted a set of breakout discussions around the five principal research directions (PRDs) from the 2018 Department of Energy workshop report: 1) define innovative material, device, and architecture requirements driven by applications, algorithms, and software; 2) revolutionize memory and data storage; 3) re-imagine information flow unconstrained by interconnects; 4) redefine computing by leveraging unexploited physical phenomena; 5) reinvent the electricity grid through new materials, devices, and architectures. We tasked each breakout group to consider one primary PRD (and other PRDs as relevant topics arose during discussions) and to address questions such as whether the research community has embraced co-design as a methodology and whether new developments at any level of innovation from materials to programming models requires the research community to reevaluate the PRDs developed back in 2018.

97 MATHEMATICS AND COMPUTING↗

Binary Analysis with Architecture and Code Section Detection using Supervised Machine Learning

When presented with an unknown binary, which may or may not be complete, having the ability to determine information about it is critical to future reverse engineering, particularly in discovering the binary’s intended use and potentially malicious nature. This paper details techniques to both identify the machine architecture of the binary, as well as to locate the important code segments within the file. This identification of unknown binaries makes use of a technique called byte histogram in addition to various machine learning (ML) techniques, which we call “What is it Binary” or WiiBin. Benefits of byte histograms reflect the simplicity of calculation and do not rely on file headers or metadata, allowing for acceptable results when only a small portion of the original file is available. Utilizing WiiBin, we were able to accurately (>80%) determine the architecture of test binaries with as little as a 20% contagious portion of the file present. We were also able to determine the location of code sections within a binary by utilizing the WiiBin framework. Ultimately, the more information that can be gleaned from a binary file, the easier it is to successfully reverse engineer.

99 GENERAL AND MISCELLANEOUS↗

Structure–Property Linkage in Alloys Using Graph Neural Network and Explainable Artificial Intelligence

Deep learning tools have recently shown significant potential for accelerating the prediction of microstructure–property linkage in materials. While deep neural networks like convolution neural networks (CNNs) can extract physics information from 3D microstructure images, they often require a large network architecture and substantial training time. In this research, we trained a graph neural network (GNN) using phase field generated microstructures of Ni-Al alloys to predict the evolution of mechanical properties. We found that a single GNN is capable of accurately predicting the strengthening of Ni-Al alloys with microstructures of varying sizes and dimensions, which cannot otherwise be done with a CNN. Additionally, GNN requires significantly less GPU utilization than CNN and offers more interpretable explanation of predictions using saliency analysis as features are manually defined in the graph. We also utilize explainable artificial intelligence tool Bayesian Inference to determine the coefficients in the power law equation that governs coarsening of precipitates. Overall, our work demonstrates the ability of the GNN to accurately and efficiently extract relevant information from material microstructures without having restrictions on microstructure size or dimension and offers an interpretable explanation.

Chemistry↗

A Hardware and Software Co-design Framework for Energy Efficient Neuromorphic Systems

Neuromorphic systems can be realized by a variety of algorithms and architectures. A common understanding is that spiking neuromorphic designs, which encode information into spatio-temporal spiking events, are both a biologically-accurate and efficient way of processing information. However, representing the information through timing relationships induces sophisticated circuit designs in traditional CMOS-based implementations. In recent years, high-capacity resistive memory (RRAM, aka, memristor) has demonstrated great potential in mimicking synaptic behaviors. Several RRAM-based spiking neuromorphic designs exist, most of which focus on rate coding schemes. These designs simplify circuit implementations of neuron models and explore challenges such as unsatisfactory speed, resolution, and performance. As an alternative, we will explore temporal coding spiking neuromorphic systems that encode information as the relative timing of neuron activations (spikes), which have been proven to be more adaptive and energy-efficient. Developing a neuromorphic system for spiking neural network (SNN) inference and online training, however, faces some major technical challenges: (1) It lacks circuit implementation support for temporal-coding SNN to achieve satisfying power efficiency and accuracy; (2) Although existing research works have investigated memristive synapse and neuron designs for spike-timing-dependent plasticity, the non-ideal conditions in implementation, such as device variations and signal degradation, degrade online learning accuracy of large scale systems; and (3) Non-optimized, inter-layer data traffic in SNNs, leads to unnecessary data communication costs. In this project, we plan to address these challenges by a hardware and software co-design framework that incorporates solutions at the circuit, architecture, and algorithm levels. At the circuit-level, we will elaborate on the in-situ SNN processing element designs for supporting both inference and online training modes. Variation-aware schemes will be studied to improve reliability. At the architecture level, we propose a pipelined, asynchronous architecture to retain the timing resolution of spikes. At the algorithm level, we will investigate an innovative SNN training algorithm for enabling activation sparsification and reducing unnecessary data communication costs. This neuromorphic system will provide an effective solution to real-life energy-constrained applications and significantly contribute to the exploration of next-generation high-performance computing systems under the DOE context.

97 MATHEMATICS AND COMPUTING↗

SPIKANs: separable physics-informed Kolmogorov–Arnold networks

Physics-Informed Neural Networks (PINNs) have emerged as a promising method for solving partial differential equations (PDEs) in scientific computing. While PINNs typically use multilayer perceptrons (MLPs) as their underlying architecture, recent advancements have explored alternative neural network structures. One such innovation is the Kolmogorov–Arnold Network (KAN), which has demonstrated benefits over traditional MLPs, including faster neural scaling and better interpretability. The application of KANs to physics-informed learning has led to the development of Physics-Informed KANs (PIKANs), enabling the use of KANs to solve PDEs. However, despite their advantages, KANs often suffer from slower training speeds, particularly in higher-dimensional problems where the number of collocation points grows exponentially with the dimensionality of the system. To address this challenge, we introduce Separable Physics-Informed Kolmogorov–Arnold Networks (SPIKANs). This novel architecture applies the principle of separation of variables to PIKANs, decomposing the problem such that each dimension is handled by an individual KAN. This approach drastically reduces the computational complexity of training without sacrificing accuracy, facilitating their application to higher-dimensional PDEs. Through a series of benchmark problems, we demonstrate the effectiveness of SPIKANs, showcasing their superior scalability and performance compared to PIKANs and highlighting their potential for solving complex, high-dimensional PDEs in scientific computing.

Kolmogorov-Arnold networks↗

Progress on 3D SRF-based architecture for quantum computing

Superconducting radio frequency (SRF) cavities are excellent choices for storing and manipulating quantum information as quantum d-level systems (qudits) due to their exceptionally long lifetimes and large accessible Hilbert spaces. A common strategy to manipulate the states is to use a nonlinear element like a transmon. We present preliminary experimental results obtained with cavity displacements and selective number dependent arbitrary phase gates for universal qudit control, and its application towards High-energy physics (HEP) simulations and beyond. We discuss the advantages and challenges associated with building a 3D SRF architecture while maintaining long cavity lifetimes in the presence of lossy components. We show how the system coherence properties can be preserved by carefully engineering to minimize the participation of the long coherence modes in different loss channels, while ensuring sufficient quantum controllability. We further discuss the path towards building multi-qudit systems.

Romanenko, Alexander↗