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DOE OSTI2025

Geometric GNNs for charged particle tracking at GlueX

Nuclear physics experiments are aimed at uncovering the fundamental building blocks of matter. The experiments involve high-energy collisions that produce complex events with many particle trajectories. Tracking charged particles resulting from collisions in the presence of a strong magnetic field is critical to enable the reconstruction of particle trajectories and precise determination of interactions. It is traditionally achieved through combinatorial approaches that scale worse than linearly as the number of hits grows. Since particle hit data naturally form a point cloud and can be structured as graphs, graph neural networks (GNNs) emerge as an intuitive and effective choice for this task. In this study, we evaluate the GNN model for track finding on the data from the GlueX experiment at Jefferson Lab. We use simulation data to train the model and test on both simulation and real GlueX measurements. We demonstrate that GNN-based track finding outperforms the currently used traditional method at GlueX in terms of segment-based efficiency at a fixed purity while providing faster inferences. We show that the GNN model can achieve significant speedup by processing multiple events in batches, which exploits the parallel computation capability of graphical processing units (GPUs). Finally, we compare the GNN implementation on GPU and field-programmable gate array and describe the trade-off.

batched GNN pipeline↗

NASA NTRS1990

A comparison between bright points in a coronal hole and a quiet-sun region

A comparison is made of the morphological structure and temporal behavior of the emission from coronal bright points in a coronal hole and a quiet region, using data from the Harvard EUV experiment on Skylab. It is found that, in both regions, coronal bright points are located at network boundaries and cover a range of sizes from 10 to 40 in in linear extent. In a given bright pint, the peaks of emission in the six different lines, measured simultaneously through the same instrument slit, are not always cospatial, implying that bright points consist of a complex of small-scale loops at different temperatures. The intensity of bright points in both regions is also characterized by a significant temporal variability in all the wavelengths measured. This variability exhibits no regular periodicity. Yet the ratio of the varying (ac) to the constant (dc) components of the emission, in all the bright points studied, has a local maximum at 1-2 x 10 to the 5th k which coincides with the peak of the radiative loss function, and another local maximum at Mg x (1.4 x 10 to the 6th K). It is found that coronal bright points in a coronal hole or a quiet region are indistinguishable structures, and, therefore, conclude that they are independent of the overlying background corona.

Habbal, Shadia Rifai↗

NASA NTRS1992

A sweep algorithm for massively parallel simulation of circuit-switched networks

A new massively parallel algorithm is presented for simulating large asymmetric circuit-switched networks, controlled by a randomized-routing policy that includes trunk-reservation. A single instruction multiple data (SIMD) implementation is described, and corresponding experiments on a 16384 processor MasPar parallel computer are reported. A multiple instruction multiple data (MIMD) implementation is also described, and corresponding experiments on an Intel IPSC/860 parallel computer, using 16 processors, are reported. By exploiting parallelism, our algorithm increases the possible execution rate of such complex simulations by as much as an order of magnitude.

Gaujal, Bruno↗

NASA NTRS1991

Parameter estimation for distributed parameter models of complex, flexible structures

Distributed parameter modeling of structural dynamics has been limited to simple spacecraft configurations because of the difficulty of handling several distributed parameter systems linked at their boundaries. Although there is other computer software able to generate such models or complex, flexible spacecraft, unfortunately, neither is suitable for parameter estimation. Because of this limitation the computer software PDEMOD is being developed for the express purposes of modeling, control system analysis, parameter estimation and structure optimization. PDEMOD is capable of modeling complex, flexible spacecraft which consist of a three-dimensional network of flexible beams and rigid bodies. Each beam has bending (Bernoulli-Euler or Timoshenko) in two directions, torsion, and elongation degrees of freedom. The rigid bodies can be attached to the beam ends at any angle or body location. PDEMOD is also capable of performing parameter estimation based on matching experimental modal frequencies and static deflection test data. The underlying formulation and the results of using this approach for test data of the Mini-MAST truss will be discussed. The resulting accuracy of the parameter estimates when using such limited data can impact significantly the instrumentation requirements for on-orbit tests.

Taylor, Lawrence W., Jr.↗

NASA NTRS2015

Observing System Simulation Experiments for Fun and Profit

Observing System Simulation Experiments can be powerful tools for evaluating and exploring both the behavior of data assimilation systems and the potential impacts of future observing systems. With great power comes great responsibility - given a pure modeling framework, how can we be sure our results are meaningful? The challenges and pitfalls of OSSE calibration and validation will be addressed, as well as issues of incestuousness, selection of appropriate metrics, and experiment design. The use of idealized observational networks to investigate theoretical ideas in a fully complex modeling framework will also be discussed

Observational Networks↗

NASA NTRS2018

Observing System Simulation Experiments

Prive, Nikki↗

DOE OSTI2026

Super-resolution model for overlapping peak detection and improved spatial resolution in high-energy diffraction microscopy

Reconstruction quality in Far-field High-Energy Diffraction Microscopy (FF-HEDM) is limited by the spatial resolution of area detectors and the frequent occurrence of overlapping diffraction spots. To address these challenges, we developed a super-resolution (SR) framework using convolutional neural networks (CNNs) to recreate 2D diffraction peaks at up to ×8 resolution from raw detector data. A specialized simulation tool was created to generate synthetic training datasets with varying degrees of peak overlap. Integrated into the Microstructural Imaging using Diffraction Analysis Software (MIDAS), the SR model improves the spatial accuracy and precision of 3D grain reconstruction by an order of magnitude. This approach provides a robust solution for investigation of complex micromechanical states and material classes where the analysis is limited by the presence of overlapping peaks. Furthermore, the methodology developed here can potentially be extended to other techniques that require sub-pixel accuracy for high-fidelity data analysis.

High-energy diffraction microscopy↗

DOE OSTI2021

Importance of Engineered and Learned Molecular Representations in Predicting Organic Reactivity, Selectivity, and Chemical Properties

Machine-readable chemical structure representations are foundational in all attempts to harness machine learning for the prediction of reactivities, selectivities, and chemical properties directly from molecular structure. The featurization of discrete chemical structures into a continuous vector space is a critical phase undertaken before model selection, and the development of new ways to quantitatively encode molecules is an active area of research. Here, we highlight the application and suitability of different representations, from expert-guided “engineered” descriptors to automatically “learned” features, in different prediction tasks relevant to organic and organometallic chemistry, where differing amounts of training data are available. These tasks include statistical models of stereo- and enantioselectivity, thermochemistry, and kinetics developed using experimental and quantum chemical data. The use of expert-guided molecular descriptors provides an opportunity to incorporate chemical knowledge, domain expertise, and physical constraints into statistical modeling. In applications to stereoselective organic and organometallic catalysis, where data sets may be relatively small and 3D-geometries and conformations play an important role, mechanistically informed features can be used successfully to obtain predictive statistical models that are also chemically interpretable. We provide an overview of several recent applications of this approach to obtain quantitative models for reactivity and selectivity, where topological descriptors, quantum mechanical calculations of electronic and steric properties, along with conformational ensembles, all feature as essential ingredients of the molecular representations used. Alternatively, more flexible, general-purpose molecular representations such as attributed molecular graphs can be used with machine learning approaches to learn the complex relationship between a structure and prediction target. This approach has the potential to out-perform more traditional representation methods such as “hand-crafted” molecular descriptors, particularly as data set sizes grow. One area where this is particularly relevant is in the use of large sets of quantum mechanical data to train quantitative structure–property relationships. A general approach toward curating useful data sets and training highly accurate graph neural network models is discussed in the context of organic bond dissociation enthalpies, where this strategy outperforms regression using precomputed descriptors. Finally, we describe how graph neural network predictions can be incorporated into mechanistically informed statistical models of chemical reactivity and selectivity. Once trained, this approach avoids the expensive computational overhead associated with quantum mechanical calculations, while maintaining chemical interpretability. We illustrate examples for which fast predictions of bond dissociation enthalpy and of the identities of radicals formed through cleavage of a molecule’s weakest bond are used in simple physical models of site-selectivity and reactivity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1990

Dissolving variables in connectionist combinatory logic

A connectionist system which can represent and execute combinator expressions to elegantly solve the variable binding problem in connectionist networks is presented. This system is a graph reduction machine utilizing graph representations and traversal mechanisms similar to ones described in the BoltzCONS system of Touretzky (1986). It is shown that, as combinators eliminate variables by introducing special functions, these functions can be connectionistically implemented without reintroducing variable binding. This approach 'dissolves' an important part of the variable binding problem, in that a connectionist system still has to manipulate complex data structures, but those structures and their manipulations are rendered more uniform.

Barnden, John↗

NASA NTRS2010

Moving Toward Space Internetworking via DTN: Its Operational Challenges, Benefits, and Management

The international space community has begun to recognize that the established model for management of communications with spacecraft - commanded data transmission over individual pair-wise contacts - is operationally unwieldy and will not scale in support of increasingly complex and sophisticated missions such as NASA's Constellation project. Accordingly, the international Inter-Agency Operations Advisory Group (IOAG) ichartered a Space Internetworking Strategy Group (SISG), which released its initial recommendations in a November 2008 report. The report includes a recommendation that the space flight community adopt Delay-Tolerant Networking (DTN) to address the problem of interoperability and communication scaling, especially in mission environments where there are multiple spacecraft operating in concert. This paper explores some of the issues that must be addressed in implementing, deploying, and operating DTN as part of a multi-mission, multi-agency space internetwork as well as benefits and future operational scenarios afforded by DTN-based space internetworking.

Delay Tolerant Networking↗

DOE OSTI2023

Operation Optimization Using Reinforcement Learning with Integrated Artificial Reasoning Framework

In large and complex systems, operational decision-making requires a systematic analysis with a vast amount of data from both process parameters and component status monitoring. In this paper, we present an integrated artificial reasoning approach for system state transition models that can help operational decision-making with explainable and traceable reasoning. The integrated artificial reasoning framework is a physics-based approach of defining the system structure in a Bayesian network, so we leveraged it in a Markov decision process (MDP) for finding optimal operational solutions. In our proposed framework, the MDP is implemented on a dynamic Bayesian network (DBN), which represents causalities in a system. The multilevel flow modeling was utilized in order to extract these causalities in a more efficient and objective manner. Since multilevel flow modeling is based on the fundamental energy and mass conservation laws, the target system is decomposed into several mass, energy, and information structures, which serve as the basis for a DBN. The MDP consists of the processes of finding a solution for the Bellman equation, which can be derived from the conditional probability equations of the constructed DBN. System operators can capture stochastic system dynamics as multiple subsystem state transitions based on their physical relations and uncertainties coming from the component degradation process or random failures. We analyzed a simplified example system to illustrate finding an optimal operational policy with this approach.

Kim, Junyung↗

NASA NTRS2007

A Contrast in Use of Metrics in Earth Science Data Systems

In recent years there has been a surge in the number of systems for processing, archiving and distributing remotely sensed data. Such systems, working independently as well as in collaboration, have been contributing greatly to the advances in the scientific understanding of the Earth system, as well as utilization of the data for nationally and internationally important applications. Among such systems, we consider those that are developed by or under the sponsorship of NASA to fulfill one of its strategic objectives: "Study Earth from space to advance scientific understanding and meet societal needs." NASA's Earth science data systems are of varying size and complexity depending on the requirements they are intended to meet. Some data systems are regarded as NASA's "Core Capabilities" that provide the basic infrastructure for processing, archiving and distributing a set of data products to a large and diverse user community in a robust and reliable manner. Other data systems constitute "Community Capabilities". These provide specialized and innovative services to data users and/or research products offering new scientific insight. Such data systems are generally supported by NASA through peer reviewed competition. Examples of Core Capabilities are 1. Earth Observing Data and Information System (EOSDIS) with its Distributed Active Archive Centers (DAACs), Science Investigator-led Processing Systems (SIPSs), and the EOS Clearing House (ECHO); 2. Tropical Rainfall Measurement Mission (TRMM) Science Data and Information System (TSDIS); 3. Ocean Data Processing System (ODPS); and 4. CloudSat Data Processing Center. Examples of Community Capabilities are projects under the Research, Education and Applications Solutions Network (REASON), and Advancing Collaborative Connections for Earth System Science (ACCESS) Programs. In managing these data system capabilities, it is necessary to have well-established goals and to measure progress relative to them. Progress is measured through "metrics", which can be a combination of quantitative as well as qualitative assessments. The specific metrics of interest depend on the user of the metrics as well as the type of data system. The users of metrics can be data system managers, program managers, funding agency or the public. Data system managers need metrics for assessing and improving the performance of the system and for future planning. Program managers need metrics to assess progress and the value of the data systems sponsored by them. Also, there is a difference in the metrics needed for core capabilities that tend to be more complex, larger and longer-term compared to community capabilities and the community capabilities that tend to be simpler, smaller and shorter-term. Even among community capabilities there are differences; hence the same set of metrics does not apply to all. Some provide data products to users, some provide services that enable better utilization of data or interoperability among other systems, and some are a part of a larger project where provision of data or services is only a minor activity. There is also a contrast between metrics used for internal and external purposes. Examples of internal purposes are: ensuring that the system meets its requirements, and planning for evolution and growth. Examples of external purposes are: providing to sponsors indicators of success of the systems, demonstrating the contributions of the system to overall program success, etc. This paper will consider EOSDIS, REASON and ACCESS programs to show the various types of metrics needed and how they need to be tailored to the types of data systems while maintaining the overall management goals of measuring progress and contributions made by the data systems.

Ramapriyan, Hampapuram↗

NASA NTRS2015

On TTEthernet for Integrated Fault-Tolerant Spacecraft Networks

There has recently been a push for adopting integrated modular avionics (IMA) principles in designing spacecraft architectures. This consolidation of multiple vehicle functions to shared computing platforms can significantly reduce spacecraft cost, weight, and de- sign complexity. Ethernet technology is attractive for inclusion in more integrated avionic systems due to its high speed, flexibility, and the availability of inexpensive commercial off-the-shelf (COTS) components. Furthermore, Ethernet can be augmented with a variety of quality of service (QoS) enhancements that enable its use for transmitting critical data. TTEthernet introduces a decentralized clock synchronization paradigm enabling the use of time-triggered Ethernet messaging appropriate for hard real-time applications. TTEthernet can also provide two forms of event-driven communication, therefore accommodating the full spectrum of traffic criticality levels required in IMA architectures. This paper explores the application of TTEthernet technology to future IMA spacecraft architectures as part of the Avionics and Software (A&S) project chartered by NASA's Advanced Exploration Systems (AES) program.

Loveless, Andrew↗

DOE OSTI2024

Argonaute and Dicer are essential for communication between Trichoderma atroviride and fungal hosts during mycoparasitism

ABSTRACT Trichoderma species are known for their mycoparasitic activity against phytopathogenic fungi that cause significant economic losses in agriculture. During mycoparasitism, Trichoderma spp. recognize molecules produced by the host fungus and release secondary metabolites and hydrolytic enzymes to kill and degrade the host’s cell wall. Here, we explored the participation of the Trichoderma atroviride RNAi machinery in the interaction with six phytopathogenic fungi of economic importance. We determined that both Argonaute-3 and Dicer-2 play an essential role during mycoparasitism. Using an RNA-Seq approach, we identified that perception, detox, and cell wall degradation depend on the T. atroviride -RNAi when interacting with Alternaria alternata, Rhizoctonia solani AG2 , and R. solani AG5. Furthermore, we constructed a gene co-expression network that provides evidence of two gene modules regulated by RNAi, which play crucial roles in essential processes during mycoparasitism. In addition, based on small RNA-seq, we conclude that siRNAs regulate amino acid and carbon metabolism and communication during the Trichoderma -host interaction. Interestingly, our data suggest that siRNAs might regulate allorecognition ( het ) and transport genes in a cross-species manner. Thus, these results reveal a fine-tuned regulation in T. atroviride dependent on siRNAs that is essential during the biocontrol of phytopathogenic fungi, showing a greater complexity of this process than previously established. IMPORTANCE There is an increasing need for plant disease control without chemical pesticides to avoid environmental pollution and resistance, and the health risks associated with the application of pesticides are increasing. Employing Trichoderma species in agriculture to control fungal diseases is an alternative plant protection strategy that overcomes these issues without utilizing chemical fungicides. Therefore, understanding the biocontrol mechanisms used by Trichoderma species to antagonize other fungi is critical. Although there has been extensive research about the mechanisms involved in the mycoparasitic capability of Trichoderma species, there are still unsolved questions related to how Trichoderma regulates recognition, attack, and defense mechanisms during interaction with a fungal host. In this work, we report that the Argonaute and Dicer components of the RNAi machinery and the small RNAs they process are essential for gene regulation during mycoparasitism by Trichoderma atroviride .

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

Exploring 2D X-ray diffraction phase fraction analysis with convolutional neural networks: Insights from kinematic-diffraction simulations

Abstract Deep-learning models are effective for analyzing the complex information in 2D X-ray diffraction (XRD) patterns. Accurately collecting parameters of the material sample is crucial during model training, significantly impacting model performance. In this study, we employ a kinematic-diffraction simulator to generate simulated 2D XRD patterns for Ti–6Al–4V alloy, allowing precise control of sample parameters. These simulated patterns are used to train convolutional neural networks, predicting $$\upbeta$$ β -phase volume fractions. The training data set consists exclusively of 2D XRD patterns with pure $$\upalpha$$ α - or pure $$\upbeta$$ β -phase, while the testing set incorporates patterns with intermediate phase volume fraction. In particular, we investigate how the architectures of the model influence prediction reliability and computational performance. Experimental results reveal that, with appropriate training, the convolutional neural network accurately detects intermediate phase volume fractions even trained with only pure-phase patterns, achieving a mean square error accuracy of $$9.4 \times 10^{-4}$$ 9.4 × 10 - 4 . Graphical abstract

Yue, Weiqi↗

DOE OSTI2025

Hyperspectral segmentation of plants in fabricated ecosystems

Hyperspectral imaging provides a powerful tool for analyzing above-ground plant characteristics in fabricated ecosystems, offering rich spectral information across diverse wavelengths. This study presents an efficient workflow for hyperspectral data segmentation and subsequent data analytics, minimizing the need for user annotation through the use of ensembles of sparse mixed scale convolution neural networks. The segmentation process leverages the diversity of ensembles to achieve high accuracy with minimal labeled data, reducing labor-intensive annotation efforts. To further enhance robustness, we incorporate image alignment techniques to address spatial variability in the dataset. Downstream analysis focuses on using the segmented data for processing spectral data, enabling monitoring of plant health. This approach provides a scalable solution for spectral segmentation, and facilitates actionable insights into plant conditions in complex, controlled environments. Our results demonstrate the utility of combining advanced machine learning techniques with hyperspectral analytics for high-throughput plant monitoring.

Zwart, Petrus H.↗

DOE OSTI2022

In-Situ Sensing and Dynamics Predictions for Electrothermally-Actuated Soft Robot Limbs

Untethered soft robots that locomote using electrothermally-responsive materials like shape memory alloy (SMA) face challenging design constraints for sensing actuator states. At the same time, modeling of actuator behaviors faces steep challenges, even with available sensor data, due to complex electrical-thermal-mechanical interactions and hysteresis. This article proposes a framework for in-situ sensing and dynamics modeling of actuator states, particularly temperature of SMA wires, which is used to predict robot motions. A planar soft limb is developed, actuated by a pair of SMA coils, that includes compact and robust sensors for temperature and angular deflection. Data from these sensors are used to train a neural network-based on the long short-term memory (LSTM) architecture to model both unidirectional (single SMA) and bidirectional (both SMAs) motion. Predictions from the model demonstrate that data from the temperature sensor, combined with control inputs, allow for dynamics predictions over extraordinarily long open-loop timescales (10 min) with little drift. Prediction errors are on the order of the soft deflection sensor’s accuracy. This architecture allows for compact designs of electrothermally-actuated soft robots that include sensing sufficient for motion predictions, helping to bring these robots into practical application.

Sabelhaus, Andrew P.↗

NASA NTRS1994

Interactive archives of scientific data

A focus on qualitative methods of presenting data shows that visualization provides a mechanism for browsing independent of the source of data and is an effective alternative to traditional image-based browsing of image data. To be generally applicable, such visualization methods, however, must be based upon an underlying data model with support for a broad class of data types and structures. Interactive, near-real-time browsing for data sets of interesting size today requires a browse server of considerable power. A symmetric multi-processor with very high internal and external bandwidth demonstrates the feasibility of this concept. Although this technology is likely to be available on the desktop within a few years, the increase in the size and complexity of achieved data will continue to exceed the capacity of 'worksation' systems. Hence, a higher class of performance, especially in bandwidth, will generally be required for on-demand browsing. A few experiments with differing digital compression techniques indicates that a MPEG-1 implementation within the context of a high-performance browse server (i.e., parallized) is a practical method of converting a browse product to a form suitable for network or CD-ROM distribution.

Treinish, Lloyd A.↗