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Model reduction for Space Station Freedom

Model reduction is an important practical problem in the control of flexible spacecraft, and a considerable amount of work has been carried out on this topic. Two of the best known methods developed are modal truncation and internal balancing. Modal truncation is simple to implement but can give poor results when the structure possesses clustered natural frequencies, as often occurs in practice. Balancing avoids this problem but has the disadvantages of high computational cost, possible numerical sensitivity problems, and no physical interpretation for the resulting balanced 'modes'. The purpose of this work is to examine the performance of the subsystem balancing technique developed by the investigator when tested on a realistic flexible space structure, in this case a model of the Permanently Manned Configuration (PMC) of Space Station Freedom. This method retains the desirable properties of standard balancing while overcoming the three difficulties listed above. It achieves this by first decomposing the structural model into subsystems of highly correlated modes. Each subsystem is approximately uncorrelated from all others, so balancing them separately and then combining yields comparable results to balancing the entire structure directly. The operation count reduction obtained by the new technique is considerable: a factor of roughly r(exp 2) if the system decomposes into r equal subsystems. Numerical accuracy is also improved significantly, as the matrices being operated on are of reduced dimension, and the modes of the reduced-order model now have a clear physical interpretation; they are, to first order, linear combinations of repeated-frequency modes.

Williams, Trevor↗

Smallsat 2024 - Starling Cubesat Swarm Technology Demonstration Flight Results

The Starling swarm of four 6U CubeSats launched in July 2023 to test four key technologies to enable future swarm missions: 1) Mobile Ad-Hoc Networking (MANET) over a crosslink radio network 2) Autonomous onboard decision-making for operations 3) Optical-based absolute and relative navigation 4) Autonomous maneuver planning and execution The Starling team implemented the Better Approach to Mobile Ad-hoc Networking (B.A.T.M.A.N.) protocol to automatically manage the crosslink network of four satellites. The B.A.T.M.A.N. protocol uses a decentralized approach to managing a multi-hop mesh network of devices, in this case, a satellite swarm. The four satellites were able to successfully establish a network at multiple data rates and demonstrate file transfer and command issuance between spacecraft over the network. Starling incorporated Distributed Spacecraft Autonomy's (DSA) software to demonstrate onboard decision-making. The DSA software takes L1/L2 band GPS measurements and uses them to estimate the relative Total Electron Count (TEC) in the ionosphere. The onboard software then determines if there are any features of interest and provides that information to the other satellites over the crosslink network. The swarm of satellites then reaches a consensus on the optimal TEC observation strategy and adjusts its measurement collection tactics autonomously. The Starling Formation-Flying Optical Experiment (StarFOX), produced by Stanford's Space Rendezvous Laboratory, uses the onboard star trackers to collect images of the other swarm spacecraft and produce angles-only navigation estimates. This system is envisioned to be valuable in applications in which Global Navigation Satellite Systems (GNSS) are not available, such as in cis-lunar or deep space. StarFOX successfully applied its algorithms to multiple simultaneous spacecraft targets using the star tracker imagery. Finally, Starling used Emergent Space's Cluster Flight Application (CFA) software suite for the Reconfiguration and Orbit Maintenance Experiments Onboard (ROMEO) demonstration of autonomously planning and executing propulsive maneuvers. Large swarms will need to be able to maintain formation requirements with minimal operator involvement, especially as the size of the swarm scales up. Results from the ROMEO experiment are presented. Starling is funded by the Small Spacecraft Technology (SST) program out of NASA's Space Technology Mission Directorate (STMD).

distributed systems↗

A count probability cookbok: Spurious effects and the scaling model

We study the errors brought by finite volume effects and dilution effects on the practical determination of the count probability distribution function P(sub N)(n,l), which is the probability of having N objects in a cell of volume l cubed for a set of average number density n. Dilution effects are particularly revelant to the so-called sparse sampling strategy. This work is mainly done in the framework of the Bailan & Schaeffer scaling model, which assumes that the Q-body correlation functions obey the scaling relation Xi(sub Q)(lambda r(sub l),....lambda r(sub Q) = lambda(exp -(Q-1)gamma) Xi(sub Q)(r(sub 1),....r(sub Q)). We use three synthetic samples as references to perform our analysis: a fractal generated by a Rayleigh-Levy random walk with approximately 3 x 10(exp 4) objects, a sample dominated by a spherical power-law cluster with approximately 3 x 10(exp 4) objects and a cold dark matter (CDM) universe involving approximately 3 x 10(exp 5) matter particles.

Colombi, S.↗

2D k -th nearest neighbour statistics: a highly informative probe of galaxy clustering

ABSTRACT Beyond standard summary statistics are necessary to summarize the rich information on non-linear scales in the era of precision galaxy clustering measurements. For the first time, we introduce the 2D k-th nearest neighbour (kNN) statistics as a summary statistic for discrete galaxy fields. This is a direct generalization of the standard 1D kNN by disentangling the projected galaxy distribution from the redshift-space distortion signature along the line-of-sight. We further introduce two different flavours of 2D kNNs that trace different aspects of the galaxy field: the standard flavour which tabulates the distances between galaxies and random query points, and a ‘DD’ flavour that tabulates the distances between galaxies and galaxies. We showcase the 2D kNNs’ strong constraining power both through theoretical arguments and by testing on realistic galaxy mocks. Theoretically, we show that 2D kNNs are computationally efficient and directly generate other statistics such as the popular two-point correlation function (2PCF), voids probability function, and counts-in-cell statistics. In a more practical test, we apply the 2D kNN statistics to simulated galaxy mocks that fold in a large range of observational realism and recover parameters of the underlying extended halo occupation distribution (HOD) model that includes velocity bias and galaxy assembly bias. We find unbiased and significantly tighter constraints on all aspects of the HOD model with the 2D kNNs, both compared to the standard 1D kNN, and the classical redshift-space 2PCF.

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↗

Quantum Simulation of Molecular Electronic States with a Transcorrelated Hamiltonian: Higher Accuracy with Fewer Qubits

Simulation of electronic structure is one of the most promising applications on noisy intermediate-scale quantum (NISQ) era devices. However, NISQ devices suffer from a number of challenges like limited qubit connectivity, short coherence times, and sizable gate error rates. Thus, desired quantum algorithms should require shallow circuit depths and low qubit counts to take advantage of these devices. Here, we attempt to reduce quantum resource requirements for molecular simulations on a quantum computer while maintaining the desired accuracy with the help of classical quantum chemical theories of canonical transformation and explicit correlation. In this work, compact ab initio Hamiltonians are generated classically, in the second quantized form, through an approximate similarity transformation of the Hamiltonian with (a) an explicitly correlated two-body unitary operator with generalized pair excitations that remove the Coulombic electron–electron singularities from the Hamiltonian and (b) a unitary one-body operator to efficiently capture the orbital relaxation effects required for accurate description of the excited states. The resulting transcorrelated Hamiltonians are able to describe both the ground and the excited states of molecular systems in a balanced manner. Using the variational quantum eigensolver (VQE) method based on the unitary coupled cluster with singles and doubles (UCCSD) ansatz and only a minimal basis set (ANO-RCC-MB), we demonstrate that the transcorrelated Hamiltonians can produce ground state energies comparable to the reference CCSD energies with the much larger cc-pVTZ basis set. This leads to a reduction in the number of required CNOT gates by more than 3 orders of magnitude for the chemical species studied in this work. Furthermore, using the quantum equation of motion (qEOM) formalism in conjunction with the transcorrelated Hamiltonian, we are able to reduce the deviations in the excitation energies from the reference EOM-CCSD/cc-pVTZ values by an order of magnitude. In conclusion, the transcorrelated Hamiltonians developed here are Hermitian and contain only one- and two-body interaction terms and thus can be easily combined with any quantum algorithm for accurate electronic structure simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Exploring Architectural-Aware Affinity Policies in Modern HPC Runtimes

Modern commodity and High-Performance Computing (HPC) systems are evolving with complex CPU architectures. These architectures now feature higher core and NUMA domain counts and implement features such as hyperthreading. When considering significant differences in hardware configurations, library availability, and hardware-tailored system/software stacks, which could substantially vary from one system to another, performance portability is hard to achieve. Throughout the years, this trend resulted in an increasingly high burden on application developers to fine-tune their workloads for each architecture. This work explores how hardware-dependent aspects such as locality/process/thread affinity affect performance in modern CPU architectures. We focus our study on the Global Memory and Threading (GMT) distributed runtime system as a representative of Partitioned Global Address Space (PGAS) software stacks commonly adopted for productivity. In particular, to appreciate performance implications, we evaluate GMT’s thread affinity policies, and, introduce two new ones which exploit architectural awareness. Finally, we explore alternative NUMA configurations via different process bindings and perform a scalability study on three HPC clusters with varying CPU architectures and NUMA layouts. Our analysis indicates that more complex architectures are more affected by affinity and binding policies and highlights the importance of setting proper runtime configurations to achieve superior performance.

Di Dio Lavore, Ian↗

Comparative genomic analysis of thermophilic fungi reveals convergent evolutionary adaptations and gene losses

Thermophily is a trait scattered across the fungal tree of life, with its highest prevalence within three fungal families (Chaetomiaceae, Thermoascaceae, and Trichocomaceae), as well as some members of the phylum Mucoromycota. We examined 37 thermophilic and thermotolerant species and 42 mesophilic species for this study and identified thermophily as the ancestral state of all three prominent families of thermophilic fungi. Thermophilic fungal genomes were found to encode various thermostable enzymes, including carbohydrate-active enzymes such as endoxylanases, which are useful for many industrial applications. At the same time, the overall gene counts, especially in gene families responsible for microbial defense such as secondary metabolism, are reduced in thermophiles compared to mesophiles. We also found a reduction in the core genome size of thermophiles in both the Chaetomiaceae family and the Eurotiomycetes class. The Gene Ontology terms lost in thermophilic fungi include primary metabolism, transporters, UV response, and O-methyltransferases. Comparative genomics analysis also revealed higher GC content in the third base of codons (GC3) and a lower effective number of codons in fungal thermophiles than in both thermotolerant and mesophilic fungi. Furthermore, using the Support Vector Machine classifier, we identified several Pfam domains capable of discriminating between genomes of thermophiles and mesophiles with 94% accuracy. Using AlphaFold2 to predict protein structures of endoxylanases (GH10), we built a similarity network based on the structures. We found that the number of disulfide bonds appears important for protein structure, and the network clusters based on protein structures correlate with the optimal activity temperature. Thus, comparative genomics offers new insights into the biology, adaptation, and evolutionary history of thermophilic fungi while providing a parts list for bioengineering applications.

59 BASIC BIOLOGICAL SCIENCES↗

SHEEP: The Search for the High Energy Extragalactic Population

We present the SHEEP survey for serendipitously-detected hard X-ray sources in ASCA GIS images. In a survey area of approx. 40 sq deg, 69 sources were detected in the 5-10 keV band to a limiting flux of approx. 10(exp -13) erg/sq cm/s. The number counts agree with those obtained by the similar BeppoSAX HELLAS survey, and both are in close agreement with ASCA and BeppoSAX 2-10 keV surveys. Spectral analysis of the SHEEP sample reveals that the 2-10 and 5-10 keV surveys do not sample the same populations, however, as we find considerably harder spectra, with an average Gamma approx. 1.0 assuming no absorption. The implication is that the agreement in the number counts is coincidental, with the 5-10 keV surveys gaining approximately as many hard sources as they lose soft ones, when compared to the 2-10 keV surveys. This is hard to reconcile with standard AGN "population synthesis" models for the X-ray background, which posit the existence of a large population of absorbed sources. We find no evidence of the population hardening at faint fluxes, with the exception that the few very brightest objects are anomalously soft. 53 of the SHEEP sources have been covered by ROSAT in the pointed phase. Of these 32 were detected. An additional 3 were detected in the RASS. As expected the sources detected with ROSAT are systematically softer than those detected with ASCA alone, and of the sample as a whole. Although they represent a biased subsample, the ROSAT positions allow relatively secure catalog identifications to be made. We find associations with a wide variety of AGN and a few clusters and groups. At least two X-ray sources identified with high-z QSOs present very hard X-ray spectra indicative of absorption, despite the presence of broad optical lines. A possible explanation for this is that we are seeing relatively dust-free "warm absorbers" in high luminosity/redshift objects. Our analysis defines a new, hard X-ray selected sample of objects - mostly active galactic nuclei - which is less prone to bias due to obscuration than previous optical or soft X-ray samples. They are therefore more representative of the population of AGN in the universe in general, and the SHEEP survey should produce bright examples of the sources that make up the hard X-ray background, the majority of which has recently been resolved by Chandra. This should help elucidate the nature of the new populations.

Nandra, K.↗

Nuclear Thermal Propulsion (NTP): A Proven, Growth Technology for Fast Transit Human Missions to Mars

The "fast conjunction" long surface stay mission option was selected for NASA's recent Mars Design Reference Architecture (DRA) 5.0 study because it provided adequate time at Mars (approx. 540 days) for the crew to explore the planet's geological diversity while also reducing the "1-way" transit times to and from Mars to approx. 6 months. Short transit times are desirable in order to reduce the debilitating physiological effects on the human body that can result from prolonged exposure to the zero-gravity (0-gE) and radiation environments of space. Recent measurements from the RAD detector attached to the Curiosity rover indicate that astronauts would receive a radiation dose of approx. 0.66 Sv (approx. 66 rem)-the limiting value established by NASA-during their 1-year journey in deep space. Proven nuclear thermal rocket (NTR) technology, with its high thrust and high specific impulse (Isp approx. 900 s), can cut 1-way transit times by as much as 50 percent by increasing the propellant capacity of the Mars transfer vehicle (MTV). No large technology scale-ups in engine size are required for these short transit missions either since the smallest engine tested during the Rover program-the 25 klbf "Pewee" engine is sufficient when used in a clustered arrangement of three to four engines. The "Copernicus" crewed MTV developed for DRA 5.0 is a 0-gE design consisting of three basic components: (1) the NTP stage (NTPS); (2) the crewed payload element; and (3) an integrated "saddle truss" and LH2 propellant drop tank assembly that connects the two elements. With a propellant capacity of approx. 190 t, Copernicus can support 1-way transit times ranging from approx. 150 to 220 days over the 15-year synodic cycle. The paper examines the impact on vehicle design of decreasing transit times for the 2033 mission opportunity. With a fourth "upgraded" SLS/HLV launch, an "in-line" LH2 tank element can be added to Copernicus allowing 1-way transit times of 130 days. To achieve 100 to 120 day transit times, Copernicus' saddle truss/drop tank assembly is replaced by a "star truss" assembly with paired modular drop tanks to further increase the vehicle's propellant capacity. The HLV launch count increases (from approx. 5 to 7) and a fourth engine is needed to reduce total mission burn time and gravity losses. Using a "split mission" approach, the NTPS, in-line tank and the saddle truss/LH2 drop tank elements can be configured as a pre-deployed Earth Return Vehicle/propellant tanker supporting 90-day crewed mission transits. The split mission approach also eliminates the need for on-orbit assembly. Mission scenario descriptions, key features and operational characteristics for five different vehicle configurations are presented.

Borowski, Stanley K.↗

Compositional analysis of projectile residues on LDEF instrument AO187-1

Impact craters greater than 30 microns and associated projectile residues were analyzed by Scanning Electron Microscopy (SEM) and Energy Dispersive X-ray Analysis (EDXA). Objectives were to analyze a statistically significant number of projectiles to evaluate their chemical variability and possible clustering into discrete particle types. Bay A11 exposed six collector surfaces of anodized 1100-T4 (greater than 99 percent pure) aluminum sheets, 0.32 cm thick, yielding an exposed surface area of 1.1 sq. m. Four of the six panels have been retained at JSC, and were optically scanned, one (A11E00E) was prepared for SEM/EDX analysis. Bay A03 was occupied by high purity (99.99 percent) gold sheets, 0.5 mm thick, yielding an exposed surface area of 0.85 sq. m. Sample processing included the optical scanning (6X), labeling, and dislodging (by a punch-die device) of each individual impact greater than 75 microns for the aluminum and 30 microns for the gold. The 209 craters were dislodged form A11E00E, having crater diameters up to 3500 microns. Optical examination of the gold surfaces detected 238 craters, 198 of which were retained at JSC and analyzed via SEM/EDX. The analytical procedures included maximizing the geometric efficiency (take-off angles), using relatively long count times (500-1000 sec) and sufficiently high accelerating currents (25-30Kev). Despite diligent examination, a large number of craters did not exhibit measurable signals above background. Detectable resides were classified as either micrometeoritic or as man-made debris.

Bernhard, Ronald P.↗

Combining biomarker and virus phylogenetic models improves HIV-1 epidemiological source identification

To identify and stop active HIV transmission chains new epidemiological techniques are needed. Here, we describe the development of a multi-biomarker augmentation to phylogenetic inference of the underlying transmission history in a local population. HIV biomarkers are measurable biological quantities that have some relationship to the amount of time someone has been infected with HIV. To train our model, we used five biomarkers based on real data from serological assays, HIV sequence data, and target cell counts in longitudinally followed, untreated patients with known infection times. The biomarkers were modeled with a mixed effects framework to allow for patient specific variation and general trends, and fit to patient data using Markov Chain Monte Carlo (MCMC) methods. Subsequently, the density of the unobserved infection time conditional on observed biomarkers were obtained by integrating out the random effects from the model fit. This probabilistic information about infection times was incorporated into the likelihood function for the transmission history and phylogenetic tree reconstruction, informed by the HIV sequence data. To critically test our methodology, we developed a coalescent-based simulation framework that generates phylogenies and biomarkers given a specific or general transmission history. Testing on many epidemiological scenarios showed that biomarker augmented phylogenetics can reach 90% accuracy under idealized situations. Under realistic within-host HIV-1 evolution, involving substantial within-host diversification and frequent transmission of multiple lineages, the average accuracy was at about 50% in transmission clusters involving 5–50 hosts. Realistic biomarker data added on average 16 percentage points over using the phylogeny alone. Using more biomarkers improved the performance. Shorter temporal spacing between transmission events and increased transmission heterogeneity reduced reconstruction accuracy, but larger clusters were not harder to get right. More sequence data per infected host also improved accuracy. We show that the method is robust to incomplete sampling and that adding biomarkers improves reconstructions of real HIV-1 transmission histories. The technology presented here could allow for better prevention programs by providing data for locally informed and tailored strategies.

60 APPLIED LIFE SCIENCES↗

Strategies for the in-orbit gain tracking using the modulated X-ray sources for the Resolve microcalorimeter spectrometer on the X-ray Imaging and Spectroscopy Mission

Accurate and precise correction of the gain drift is the key to achieve the required energy resolution of the Resolve microcalorimeter spectrometer on the X-ray Imaging and Spectroscopy Mission (XRISM). Therefore, Resolve is equipped with highly configurable X-ray sources called the modulated X-ray source (MXS). The pulsed nature allows us to separate calibration and astrophysical X-rays by time interval selections. However, undesirable characteristics of the MXS, such as the afterglow X-rays, restrict the allowed configuration range. Moreover, the nonlinear and discontinuous behaviors of the calibration line count rate make the determination of the optimal setting highly complex. The MXS count rate model has been established using measurements in the spacecraft thermal vacuum test with the flight detector and MXS. A trade-off study using the model enables us to choose a few settings for the continuous use of the MXS optimized for different ranges of target gain tracking intervals. An alternative approach, where the MXS is used only intermittently, has also been developed and implemented. This new mode enables us to reconstruct the drift without having most of the undesirable effects in science data. This also forms the basis of the gain tracking under the current Resolve configuration with the closed gate valve.

Astronomy and AstroPhysics↗

Probing the Magnetosheath Boundaries Using Interstellar Boundary Explorer (IBEX) Orbital Encounters

Inside the magnetosheath, the IBEX-Hi energetic neutral atom (ENA) imager measures a distinct background count rate that is more than 10 times the typical heliospheric ENA emissions observed when IBEX is outside the magnetosheath. The source of this enhancement is magnetosheath ions of solar wind (SW) origin that deflect around the Earth's magnetopause (MP), scatter and neutralize from the anti-sunward part of the IBEX-Hi sunshade, and continue into the instrument as neutral atoms, behaving indistinguishably from ENAs emitted from distant plasma sources. While this background pollutes observations of outer heliospheric ENAs, it provides a clear signature of IBEX crossings over the magnetospheric boundaries. In this study, we investigate IBEX encounters with the magnetosheath boundaries using ~8 yr of orbital data, and we determine the MP and bow shock (BS) locations derived from this background signal. We find 280 BS crossings from X GSE ~ 11 R e to X GSE ~ –36 R e and 241 MP crossings from X GSE ~ 6 R e to X GSE ~ –48 R e . We compare IBEX BS and MP crossing locations to those from IMP-8, Geotail, Cluster, Magion-4, ISEE, and Magnetospheric Multiscale Mission, and we find that IBEX crossing locations overlap with the BS and MP locations inferred from these other data sets. In this paper, we demonstrate how IBEX can be used to identify magnetosheath crossings, and extend boundary observations well past the terminator, thus further constraining future models of magnetosheath boundaries. Furthermore, we use the IBEX data set to show observational evidence of near-Earth magnetotail squeezing during periods of strong interplanetary magnetic field B y .

79 ASTRONOMY AND ASTROPHYSICS↗

Benchmarking an Embedded Adaptive Sampling Configuration Interaction Method for Surface Reactions: H 2 Desorption from and CH 4 Dissociation on Cu(111)

Embedded (emb-) correlated wavefunction (CW) theory enables accurate assessments of both ground- and excited-state reaction mechanisms involved in heterogeneous catalysis. Embedded multireference second-order perturbation theory (emb-MRPT2) based on reference wavefunctions generated via embedded complete active space self-consistent field (emb-CASSCF) theory is currently state-of-the-art. However, the factorial scaling of CASSCF limits the size of active space and the complexity of systems that can be studied. In this work, we assess the efficacy of an alternative CW method, adaptive sampling configuration interaction (ASCI)–which enables large active spaces to be used–for studying surface reactions. We couple ASCI with density functional embedding theory (DFET) and benchmark its performance for two reactions: H 2 desorption from and CH 4 dissociation on the Cu(111) surface. Unlike embedded complete active space second-order perturbation theory (emb-CASPT2) that accurately reproduces a measured H 2 desorption barrier, embedded ASCI, using a very large active space (though one that still comprises a small portion of the full set of orbitals) fails to do so. Adding an extra correlation term from embedded Møller–Plesset second-order perturbation theory (emb-MP2) improves the desorption barrier and endothermicity predictions. Thus, the inaccuracy of embedded ASCI comes from the missing dynamic correlation from the many other electrons and orbitals not included in the active space. For CH 4 dissociation, again embedded ASCI overestimates the dissociation barrier compared to emb-CASPT2 predictions. Adding dynamic correlation from emb-MP2 helps correct the barrier. However, this composite approach suffers from double counting of correlation within embedded ASCI followed by emb-MP2 calculations. We therefore conclude that the state-of-the-art emb-MRPT2 based on reference wavefunctions generated via emb-CASSCF remains the method of choice for studying surface reactions. emb-ASCI is useful when large active spaces beyond the limit of emb-CASSCF are essential, such as to study complex surface reactions with significant multiconfigurational character (static correlation) but weak dynamic correlation.

08 HYDROGEN↗

Acceleration of Graph Neural Network-Based Prediction Models in Chemistry via Co-Design Optimization on Intelligence Processing Units

Atomic structure prediction and associated property calculations are the bedrock of chemical physics. Since high-fidelity ab initio modeling techniques for computing the structure and properties can be prohibitively expensive, this motivates the development of machine-learning (ML) models that make these predictions more efficiently. Training graph neural networks over large atomistic databases introduces unique computational challenges such as the need to process millions of small graphs with variable size and support communication patterns that are distinct from learning over large graphs such as social networks. We demonstrate a novel hardware-software co-design approach to scale up the training of atomistic graph neural networks (GNN) for structure and property prediction. First, to eliminate redundant computation and memory associated with alternative padding techniques and to improve throughput via minimizing communication, we formulate the effective coalescing of the batches of variable-size atomistic graphs as the bin packing problem and introduce a hardware-agnostic algorithm to pack these batches. In addition, we propose hardware-specific optimizations including a planner and vectorization for the gather-scatter operations targeted for Graphcore’s Intelligence Processing Unit (IPU), as well as model-specific optimizations such as merged communication collectives and optimized softplus. Putting these all together, we demonstrate the effectiveness of the proposed co-design approach by providing an implementation of a well-established atomistic GNN on the Graphcore IPUs. We evaluate the training performance on multiple atomistic graph databases with varying degrees of graph counts, sizes and sparsity. Here, we demonstrate that such a co-design approach can reduce the training time of atomistic GNNs and can improve the performance by up to 1.5× compared to the baseline implementation of the model on the IPUs. Additionally, we compare our IPU implementation with a Nvidia GPU-based implementation and show that our atomistic GNN implementation on the IPUs can run 1.8× faster on average compared to the execution time on the GPUs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A scalable variational method for estimating the latent infection-rate field of an outbreak

In this paper, we explore whether the infection-rate of a disease can serve as a robust monitoring variable in epidemiological surveillance algorithms. The infection-rate is dependent on population mixing patterns that do not vary erratically day-to-day; in contrast, daily case-counts used in contemporary surveillance algorithms are corrupted by reporting errors. The technical challenge lies in estimating the latent infection-rate from case-counts. Here we devise a Bayesian method to estimate the infection-rate across multiple adjoining areal units, and then use it, via an anomaly detector, to discern a change in epidemiological dynamics. We extend an existing model for estimating the infection-rate in an areal unit by incorporating a Markov random field model, so that we may estimate infection-rates across multiple areal units, while preserving spatial correlations observed in the epidemiological dynamics. To carry out the high-dimensional Bayesian inverse problem, we develop an implementation of mean-field variational inference specific to the infection model and integrate it with the random field model to incorporate correlations across counties. The method is tested on estimating the COVID-19 infection-rates across all 33 counties in New Mexico using data from the summer of 2020, and then employing them to detect the arrival of the Fall 2020 COVID-19 wave. We perform the detection using a temporal algorithm that is applied county-by-county. We also show how the infection-rate field can be used to cluster counties with similar epidemiological dynamics.

60 APPLIED LIFE SCIENCES↗

Automated Classification of Vehicle Movements at Signalized Intersections Using Vehicle Trajectories

Accurate vehicle movement classification through signalized intersections is of paramount importance to the analysis of intersection performance and the optimization of traffic control strategies. Conventional techniques for tracking vehicle turning movements depend on infrastructure-based strategies like human counts, loop detectors, and video analytics, all of which are costly, prone to errors, and spatially constrained. High-frequency trajectory data can be utilized to determine vehicle movement patterns in a scalable and infrastructure-independent method due to the adoption of connected vehicles (CVs). In recent years, several studies have utilized connected vehicle data to generate performance measures. Most of the trajectory-based performance measures approaches, however, require map matching-i.e., extracting geospatial references from maps to identify the movements that individual vehicles make at a signalized intersection. These approaches are often time-consuming and hinder scalability since geographic features need to be provided for an analysis to be conducted. Map matching methods are prone to errors as different map versions change these geographic features. This research presents a novel automatic classification pipeline that uses CV trajectory data to classify vehicle movements at signalized crossings, specifically pass-through left-turn and right-turn maneuvers. The process starts by filtering trips that cross a spatial bounding box that has been defined at the target intersection. Approach and departure headings for each trajectory crossing the boundary are computed and are clustered together to identify dominant movements. The proposed algorithm is used to classify the movement of vehicles at 10 intersections in the state of California, and the results indicate that the algorithm can classify movements at these intersections with varying traffic volumes and road network configurations, all in a map-less framework with no need for conflation of vehicle trajectories to a digital base map.

24 POWER TRANSMISSION AND DISTRIBUTION↗