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HfTa_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys hafnium-tantalum (Hf-Ta). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP). Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the elements Hf and Ta. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect BCC lattice sites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,040 randomized atomic structures over 31 chemical compositions. Further methodological and structural information is contained in the dataset README.txt file.

36 MATERIALS SCIENCE↗

OccuTherm: Occupant Thermal Comfort Inference using Body Shape Information

Thermal comfort is a decisive factor for the well-being, productivity, and overall satisfaction of commercial building occupants. Many commercial building automation systems either use a fixed zone-wide temperature set-point for all occupants or they rely on extensive sensor deployments with frequent online interaction with occupants. This results in inadequate comfort levels or significant training effort from users, respectively. However, the increasing ubiquity of cheap, depth-based occupancy tracking systems has enabled an improvement in inferential capabilities. We propose the novel system OccuTherm to model thermal comfort of occupants. We conducted a laboratory study with 77 participants to collect data for the implementation of a thermal comfort model that derives thermal comfort using the human body shape. Based on the comparison with model baselines and ablations, we show that our approach infers thermal comfort of individuals with 60 % accuracy when body shape information is taken into account; 6 % more than state-of-the-art approaches. We make our code, mobile app, datasets, and models freely available.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Search for Dark Matter using mono-Higgs and the ATLAS Pixel Detector (Final Report)

A large component of the mass-energy of the universe is composed of dark matter (DM), whose properties and interactions with known particles are not yet understood. Searches for DM at the Large Hadron Collider (LHC) provide important information, complementary to direct and indirect detection experiments, that is necessary to determine whether an observed signal indeed stems from DM. Furthermore, the discovery of the Higgs boson provides a unique avenue to search for DM because the potential interaction of the Higgs with DM would lead to the unique signature of a Higgs boson recoiling against DM. This process is typically referred to as mono-Higgs because DM does not interact strongly with most known particles and will therefore pass unseen through the detector, leading to a single detected Higgs boson and a large imbalance of momentum. Due to the strength of the interactions of the Higgs with Standard Model particles, it is unlikely for a Higgs boson to be radiated from initial state quarks. Therefore, the observation of this process would provide direct insight into the mechanism by which DM couples to known particles. The objective of this research program is to search for the dark matter particles produced in association with a Higgs boson at the LHC using the ATLAS (A Toroidal LHC Apparatus) detector, specifically when the Higgs boson decays to two bottom quarks. This research will benefit greatly from the development of innovative identification techniques of boosted Higgs bosons. The program includes the upgrade of the ATLAS Pixel readout system, which is critical to maintain high performance of tracking, vertexing, and boosted Higgs tagging in the planned higher luminosity run of the LHC.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

The AXEAP2 program for K β X-ray emission spectra analysis using artificial intelligence

The processing and analysis of synchrotron data can be a complex task, requiring specialized expertise and knowledge. Our previous work addressed the challenge of X-ray emission spectrum (XES) data processing by developing a standalone application using unsupervised machine learning. However, the task of analyzing the processed spectra remains another challenge. Although the non-resonant K β XES of 3 d transition metals are known to provide electronic structure information such as oxidation and spin state, finding appropriate parameters to match experimental data is a time-consuming and labor-intensive process. Here, a new XES data analysis method based on the genetic algorithm is demonstrated, applying it to Mn, Co and Ni oxides. This approach is also implemented as a standalone application, Argonne X-ray Emission Analysis 2 ( AXEAP2 ), which finds a set of parameters that result in a high-quality fit of the experimental spectrum with minimal intervention. AXEAP2 is able to find a set of parameters that reproduce the experimental spectrum, and provide insights into the 3 d electron spin state, 3 d –3 p electron exchange force and K β emission core-hole lifetime.

36 MATERIALS SCIENCE↗

AI-Enabled Discovery and Physics-Based Optimization of Energy Efficient Processing Strategies for Advanced Turbine Alloys (Final Technical Report)

In this project, the multi-organizational team of academic and industrial researchers from the University of Kentucky an aerospace and energy generation OEM partner has leveraged novel Digital Process Twin (DPT) models of process/structure interactions (i.e., process-induced surface integrity) to advance a paradigm of fully integrated computational materials engineering (ICME). Using efficient process models as the core of a digital process simulator for a reinforcement learning algorithm, the team has integrated industrial data and metrics of structure/performance/energy relationships and manufacturing-related energy metrics to optimize dynamic processing parameters for significantly improved life-cycle energy efficiency of advanced γ-TiAl low-pressure turbine (LPT) alloys, as indicated by a set of design relevant parameters (e.g., residual stresses and scrap rate). The key objective and anticipated outcome of the project was at least a 10% reduction in life-cycle embodied energy for a recently developed, γ-TiAl low-pressure turbine (LPT) alloy and nickel-based superalloy Inconel 718, through the adoption of the proposed AI-enabled process optimization approach. The final project outcomes significantly exceeded this original target, realizing manufacturing-related energy efficiency improvements of more than 130% for TiAl and up to 80% for Inconel 718. Rather than following the prevailing and highly inefficient empirical paradigm, the proposed study demonstrated the feasibility of adopting a digital, physics-based process design and optimization paradigm. The recurring need for manual intervention, rework, reinspection causes significant production bottlenecks and unnecessary expense associated with delivering the requisite component quality. The OEM partner, and turbine industry in general, expect to reap significant cost and resource savings if an AI-optimized set of parameters can be applied to specific machining operations. The technical scope of the proposed project involved the paving of a realistic path towards model-based and AI-enabled Integrated Computational Materials Engineering (ICME), and away from inefficient empirical process optimization and legacy manufacturing practices, which are no longer able to efficiently process novel high-performance turbine alloy materials. The project team will address the fundamental knowledge gap that currently exists within the ICME paradigm with respect to the process/structure/performance/energy impacts of finishing processes. While significant resources have been devoted to the ‘early stages’ of manufacturing, such as alloy design, primary and secondary processing, finishing processes have not been adequately integrated within ICME. To provide an actionable path towards model-based finishing process design (e.g., machining, burnishing, grinding, polishing), we will employ a novel AI-enabled process optimization paradigm, based on a computationally efficient, physics-based process simulator. Through limited experimental work to calibrate and validate our process simulator model via an advanced in-situ characterization technique and process optimization via reinforcement learning, the project will seek to demonstrate a viable alternative to the inefficient ‘legacy’ processing strategies, empirical testing and broad scope machining learning approaches, all of which fail to adequately consider complex process physics. The project team has identified an intermetallic γ-TiAl LPT alloy, which is currently being used as part of the OEM partner’s advanced gas turbine designs. This particular alloy poses significant manufacturing challenges during finishing operations, which limit the degree to which the current turbine design can be manufactured in an energy- and cost-efficient manner. Empirical testing and numerical modeling efforts to optimize processing parameters for γ-TiAl have not been able to resolve these manufacturing challenges, so the proposed physics-based AI-enabled optimization technology would offer a truly novel and transformative capability. The multi-organizational team of academic and industry experts from the UKY and the OEM partner will work together closely to demonstrate the analytical and experimental critical function and characteristic proof of concept of this novel approach.

20 FOSSIL-FUELED POWER PLANTS↗

RISE: Reducing I/O Contention in Staging-based Extreme-Scale In-situ Workflows

While in-situ workflow formulations have addressed some of the data-related challenges associated with extreme-scale scientific workflows, these workflows involve complex interactions and different modes of data exchange. In the context of increasing system complexity, such workflows present significant resource management challenges, requiring complex cost-performance tradeoffs. This paper presents RISE, an intelligent staging-based data management middleware, which builds on the DataSpaces framework and performs intelligent scheduling of data management operations to reduce I/O contention. In RISE, data are always written immediately to local buffers to reduce the effect of the transfer impact upon application performance. RISE identifies applications’ data access patterns and moves data towards data consumers only when the network is expected to be idle, reducing the impact of asynchronous background data movement upon critical data read/write requests. Here, we experimentally demonstrate that RISE can take advantage of staging nodes to offload data during writes without degrading application data movement performance.

97 MATHEMATICS AND COMPUTING↗

Data-driven building energy modeling with feature selection and active learning for data predictive control

Three gaps impede the development of cost-effective and accurate data-driven building energy modeling/models (DBEM) for energy forecasting and predictive control strategies. Gap 1: data bias is common in building operation data, but this topic is hardly studied in DBEM; Gap 2: high data dimensionality is common in DBEM, but a systematic and scalable methodology is lacking to solve the problem; Gap 3: the interactions between data bias and high dimensionality have not been systematically studied for DBEM and predictive control in buildings. In this work, to address the three gaps mentioned above, we develop a framework that integrates active learning and feature selection for DBEM used for whole building data predictive control (or DPC, which is a branch of model predictive control). The framework provides a systematic methodology and automatic workflow that starts with raw data from building automation systems to the establishment of data-driven energy models for DPC controllers. The developed strategies and framework are evaluated in a virtual testbed based on EnergyPlus and BCVTB. Improved performance and reduced computational complexity are observed from the DBEM built with the developed framework, as well as the DPC controller based on that DBEM, indicating the effectiveness of the developed framework.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

TaTi_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys tantalum-titanium (Ta-Ti). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP). Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the elements Hf and Nb. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect bcc lattice cites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,100 randomized atomic structures over 31 chemical compositions. The calculations have been collected on Air Force HPC11 cluster using the VASP 6.5.1. Additional methodology and file structure information is available in the dataset README.txt file.

36 MATERIALS SCIENCE↗

Disruptive Technologies and Their Putative Impacts Upon Society and Aerospace- Entering The Virtual Age

Developments in technology over the recent decades have been extraordinary. They include the IT, bio, nano, and now quantum and energetics technology arenas and their many combinatorial interactions and impacts. In the main, these are at the frontiers of the small and in a combinational, synergistic feeding frenzy with each other. They fall under the broad category of Disruptive Technologies and have greatly altered society. The outlook for the runout of these and other technology developments augers mid-term to later alterations in components of the human existence theorem, including the requirement to work for our living and our physiological makeup and longevity (Ref 1). The IT revolution began in the 1950s with the development of solid-state electronics. The biologics revolution began later in the 1960s and 1970s with DNA and genomics, and the nano revolution in the 1990s with self-forming nano systems and carbon nanotubes. Quantum technology is now developing rapidly, aided by enabling nano systems, and the energetics revolution is providing ever more efficient and less expensive renewable energy sources. The IT revolution has produced improvements of an astounding eleven orders of magnitude in computing speed since the late 1950s. As we shift from silicon to biological, optical, nano, molecular, and atomic computing, improvements of some 4 orders of magnitude are evidently possible from either optical or DNA computing [Refs 2and 3], then there are combinatorials. Then there is quantum computing, under development worldwide for an increasing number of applications and proffering phenomenal capabilities. The current fastest computers are considerably beyond human brain speed. Machine intelligence is developing well after decades of inadequate machine capability, now no longer the case, and a detour into expert systems. Researchers in machine intelligence are now pursuing deep learning approaches using neural nets, which are proving to be extremely useful. Some believe the frontier of potential human-level machine intelligence may be found in biomimetics and brain-emulation approaches. There is even a possibility of “emergence”—i.e., when the machine intelligence is complex enough that it “wakes up,” as when human intelligence emerged via evolution during the million-plus years of the hunter-gatherer epoch [ Ref 4]. In fact, some posit that human intelligence can be improved upon and is only a cul-de-sac of what is conceivable. The IT revolution has produced massive changes in human society and economics—from the Internet, enabling the rapid expansion of knowledgeability (and even what is knowable), to an increasingly pervasive trend of “tele-everything.” The extraordinary compilation, storage, and availability of truly massive amounts of information could, when combined with AI and under the mantra of “big data,” greatly improve many of our technical and commercial processes and their content including elucidating new heuristic governing laws.

Dennis M. Bushnell↗

Reduced-order modeling of advection-dominated systems with recurrent neural networks and convolutional autoencoders

A common strategy for the dimensionality reduction of nonlinear partial differential equations (PDEs) relies on the use of the proper orthogonal decomposition (POD) to identify a reduced subspace and the Galerkin projection for evolving dynamics in this reduced space. However, advection-dominated PDEs are represented poorly by this methodology since the process of truncation discards important interactions between higher-order modes during time evolution. In this study, we demonstrate that encoding using convolutional autoencoders (CAEs) followed by a reduced-space time evolution by recurrent neural networks overcomes this limitation effectively. We demonstrate that a truncated system of only two latent space dimensions can reproduce a sharp advecting shock profile for the viscous Burgers equation with very low viscosities, and a six-dimensional latent space can recreate the evolution of the inviscid shallow water equations. Additionally, the proposed framework is extended to a parametric reduced-order model by directly embedding parametric information into the latent space to detect trends in system evolution. Furthermore, our results show that these advection-dominated systems are more amenable to low-dimensional encoding and time evolution by a CAE and recurrent neural network combination than the POD-Galerkin technique.

97 MATHEMATICS AND COMPUTING↗

Enhancing the accuracy of density functional tight binding models through ChIMES many-body interaction potentials

Semi-empirical quantum models such as Density Functional Tight Binding (DFTB) are attractive methods for obtaining quantum simulation data at longer time and length scales than possible with standard approaches. However, application of these models can require lengthy effort due to the lack of a systematic approach for their development. In this work, we discuss the use of the Chebyshev Interaction Model for Efficient Simulation (ChIMES) to create rapidly parameterized DFTB models, which exhibit strong transferability due to the inclusion of many-body interactions that might otherwise be inaccurate. We apply our modeling approach to silicon polymorphs and review previous work on titanium hydride. We also review the creation of a general purpose DFTB/ChIMES model for organic molecules and compounds that approaches hybrid functional and coupled cluster accuracy with two orders of magnitude fewer parameters than similar neural network approaches. In all cases, DFTB/ChIMES yields similar accuracy to the underlying quantum method with orders of magnitude improvement in computational cost. In conclusion, our developments provide a way to create computationally efficient and highly accurate simulations over varying extreme thermodynamic conditions, where physical and chemical properties can be difficult to interrogate directly, and there is historically a significant reliance on theoretical approaches for interpretation and validation of experimental results.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NaroNet: Discovery of tumor microenvironment elements from highly multiplexed images

Understanding the spatial interactions between the elements of the tumor microenvironment -i.e. tumor cells. fibroblasts, immune cells- and how these interactions relate to the diagnosis or prognosis of a tumor is one of the goals of computational pathology. We present NaroNet, a deep learning framework that models the multi-scale tumor microenvironment from multiplex-stained cancer tissue images and provides patient-level interpretable predictions using a seamless end-to-end learning pipeline. Trained only with multiplex-stained tissue images and their corresponding patient-level clinical labels, NaroNet unsupervisedly learns which cell phenotypes, cell neighborhoods, and neighborhood interactions have the highest influence to predict the correct label. To this end, NaroNet incorporates several novel and state-of-the-art deep learning techniques, such as patch-level contrastive learning, multi-level graph embeddings, a novel max-sum pooling operation, or a metric that quantifies the relevance that each microenvironment element has in the individual predictions. We validate NaroNet using synthetic data simulating multiplex-immunostained images where a patient label is artificially associated to the -adjustable- probabilistic incidence of different microenvironment elements. We then apply our model to two sets of images of human cancer tissues: 336 seven-color multiplex-immunostained images from 12 high-grade endometrial cancer patients; and 382 35-plex mass cytometry images from 215 breast cancer patients. In both synthetic and real datasets, NaroNet provides outstanding predictions of relevant clinical information while associating those predictions to the presence of specific microenvironment elements.

60 APPLIED LIFE SCIENCES↗

Neural network reconstruction of the dense matter equation of state from neutron star observables

The Equation of State (EoS) of strongly interacting cold and hot ultra-dense QCD matter remains a major challenge in the field of nuclear astrophysics. With the advancements in measurements of neutron star masses, radii, and tidal deformabilities, from electromagnetic and gravitational wave observations, neutron stars play an important role in constraining the ultra-dense QCD matter EoS. Here, in this work, we present a novel method that exploits deep learning techniques to reconstruct the neutron star EoS from mass-radius (M-R) observations. We employ neural networks (NNs) to represent the EoS in a model-independent way, within the range of ~1-7 times the nuclear saturation density. The unsupervised Automatic Differentiation (AD) framework is implemented to optimize the EoS, so as to yield through TOV equations, an M-R curve that best fits the observations. We demonstrate that this method works by rebuilding the EoS on mock data, i.e., mass-radius pairs derived from a randomly generated polytropic EoS. The reconstructed EoS fits the mock data with reasonable accuracy, using just 11 mock M-R pairs observations, close to the current number of actual observations.

79 ASTRONOMY AND ASTROPHYSICS↗

Machine learning for single-ended event reconstruction in PROSPECT experiment

The Precision Reactor Oscillation and Spectrum Experiment, PROSPECT, was a segmented antineutrino detector that successfully operated at the High Flux Isotope Reactor in Oak Ridge, TN, during its 2018 run. Despite challenges with photomultiplier tube base failures affecting some segments, innovative machine learning approaches were employed to perform position and energy reconstruction, and particle classification. This work highlights the effectiveness of convolutional neural networks and graph convolutional networks in enhancing data analysis. By leveraging these techniques, a 3.3% increase in effective statistics was achieved compared to traditional methods, showcasing their potential to improve analysis performance. Furthermore, these machine learning methodologies offer promising applications for other segmented particle detectors, underscoring their versatility and impact.

47 OTHER INSTRUMENTATION↗

NbTi_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys niobium-titanium (Nb-Ti). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP), https://github.com/ORNL/ScalableWorkflow_VASP_Calculations. Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the elements Nb and Ti. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect bcc lattice cites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,100 randomized atomic structures over 31 chemical compositions. The calculations have been collected on Air Force HPC11 cluster using the VASP 6.5.1. Additional methodology and file structure information is available in the dataset README.txt file.

36 MATERIALS SCIENCE↗

Search for UnderUtilized Airspace for Extensible Traffic Management Operations Based on Air Traffic Patterns

This paper presents a new method to facilitate integrating new vehicle traffic operations, operating with existing air traffic operations. The extensible traffic management (xTM) concept assumes that the new vehicles can operate in a dedicated Cooperative Area (CA) with minimal interaction with conventional air traffic and requiring minimal air traffic supervision. Our method assumes that a new xTM CA can be created when an underutilized airspace with little or no traffic can be identified. Our approach involves modeling airspace as a tree data structure and iteratively subdividing it into smaller cells, with underutilized airspace defined as any cells without flight tracks. The benefits of our approach include its applicability to all xTM scenarios, the ability to handle both 2D and 3D space using a unique tree data structure, and computational efficiency for key functions such as space decomposition, labeling of connected cells, and searching of cells containing a given point. By automatically searching for underutilized airspace based on operating air traffic patterns, we can optimize airspace utilization and improve air traffic management. Our proposed approach can quantitatively determine when and where to allow xTM operations in the National Airspace System.

extensible traffic management↗

Towards Autonomous Lunar Resource Excavation via Reinforcement Learning

To continue on a sustainable and flexible path, NASA needs to address the challenge of collecting and moving large amounts of regolith at the destination. NASA’s Regolith Advanced Surface Systems Operations Robot (RASSOR) is principally designed to mine and deliver regolith for In-Situ Resource Utilization (ISRU) processing. RASSOR’s design enables it to efficiently collect and deposit regolith, return collected material for processing, and myriad related ISRU activities. To reliably perform these operations on the lunar surface, RASSOR software and sensory systems need to be robust and maximize the information extracted from a reduced sensor payload. Herein, we present preliminary findings from the Intelligent Capabilities Enhanced RASSOR project. We created reduced-order simulation environments to develop autonomous trenching controllers via reinforcement learning and prototype state estimation architectures. The goal of reinforcement learning is for an agent to learn a policy (task strategy) through interactions with an environment. When the agent performs an action, a change occurs in environment state and a numerical reward is received which informs the agent whether the action performed was good or not. Since reinforcement learning algorithms learn through trial-and-error, a simulation is a desirable first environment for development and learning. We developed two simulations, the first is a 2D excavation simulation developed to facilitate parameter selection, and a 3D simulation developed using a game physics engine, to simulate simplified soil interactions and increase the fidelity of the dynamic models of the robotic agents. The development of this 3D simulation has enabled the training of additional sensing capabilities and research both at the granular mechanics and operations levels. We experimented with various virtual sensor payloads to identify a combination that enabled efficient excavation operation and learning. Our reward function is based on how much material is excavated per step. A penalty is also received for leaving the dig site and to smooth the acceleration of the drum arms. We implemented pseudo time-of-flight sensors to report distance from each drum to ground and the height above ground which was found to be more efficient than existing solutions. Our findings suggest that reinforcement learning for autonomous operations has learned viable trenching strategies within 3000 training episodes in our simplified 2D environment and helped identify desirable sensing capabilities, arrangements, and considerations such as the positioning of time-of-flight sensors. Future work includes expanding our simulation to more complex environments and scenarios, and transfer learning from simulation to RASSOR 2.0 hardware for deployment in the Regolith Test Bin at NASA's Kennedy Space Center.

rassor↗

A novel construct for scaling groundwater–river interactions based on machine-guided hydromorphic classification

Hydrologic exchange between river channels and adjacent subsurface environments is a key process that influences water quality and ecosystem function in river corridors. Predictive numerical models are needed to understand responses of river corridors to environmental change and to support sustainable watershed management. We posit that systematic hydromorphic classification provides a scaling construct that facilitates extrapolation of outputs from local-scale mechanistic models to reduced-order models applicable at reach and watershed scales. This in turn offers the potential to improve large-scale predictions of river corridor hydrobiogeochemical processes. Here we present a new machine-guided hydromorphic classification methodology that addresses the key requirements of this objective, and we demonstrate its application to a segment of the Columbia River in the northwestern United States. The resulting hydromorphic classes form spatially coherent and physically interpretable hydromorphic units that exhibit distinct behaviors in terms of distributions of subsurface residence times (a primary control on critical biogeochemical reactions). This approach forms the basis of ongoing research that is evaluating the formulation of reduced-order models and transferability of results to other river reaches and larger scales.

54 ENVIRONMENTAL SCIENCES↗