SEARCH · Engineering Papers

Results for “Feature Space”

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

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 739 records · Page 41

All sources NASA NTRS DOE OSTI

DOE OSTI2025

Active oversight and quality control in standard Bayesian optimization for autonomous experiments

The fusion of experimental automation and machine learning has catalyzed a new era in materials research, prominently featuring Gaussian Process (GP) Bayesian Optimization (BO) driven autonomous experiments. Here we introduce a Dual-GP approach that enhances traditional GPBO by adding a secondary surrogate model to dynamically constrain the experimental space based on real-time assessments of the raw experimental data. This Dual-GP approach enhances the optimization efficiency of traditional GPBO by isolating more promising space for BO sampling and more valuable experimental data for primary GP training. We also incorporate a flexible, human-in-the-loop intervention method in the Dual-GP workflow to adjust for unanticipated results. We demonstrate the effectiveness of the Dual-GP model with synthetic model data and implement this approach in autonomous pulsed laser deposition experimental data. This Dual-GP approach has broad applicability in diverse GPBO-driven experimental settings, providing a more adaptable and precise framework for refining autonomous experimentation for more efficient optimization.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Hybrid simulations of sub-cyclotron compressional and global Alfvén eigenmode stability in spherical tokamaks

A comprehensive numerical study has been conducted in order to investigate the stability of beam-driven, sub-cyclotron-frequency compressional Alfvén eigenmodes (CAEs) and global Alfvén eigenmodes (GAEs) in low-aspect-ratio plasmas for a wide range of beam parameters. The presence of CAEs and GAEs has previously been linked to anomalous electron temperature profile flattening at high beam powers in NSTX experiments, prompting a further examination of the conditions necessary for their excitation. Linear simulations have been performed with the hybrid MHD–kinetic initial value code HYM in order to capture the general Doppler-shifted cyclotron resonance that drives the modes. Additionally, three distinct types of modes were found in the simulations—co-CAEs, cntr-GAEs, and co-GAEs—with differing spectral and stability properties. The simulations revealed that unstable GAEs are more ubiquitous than unstable CAEs, which is consistent with experimental observations, as they are excited at lower beam energies and generally have larger growth rates. Local analytic theory is used to explain key features of the simulation results, including the preferential excitation of different modes based on beam injection geometry and the growth rate dependence on the beam injection velocity, critical velocity, and degree of velocity space anisotropy. The background damping rate is inferred from the simulations and analytically estimated for relevant sources absent from the simulation model, indicating that co-CAEs are closer to marginal stability than modes driven by the cyclotron resonances.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2021

Hybrid simulations of sub-cyclotron compressional and global Alfven Eigenmode stability in spherical tokamaks

A comprehensive numerical study has been conducted in order to investigate the stability of beam-driven, sub-cyclotron frequency compressional (CAE) and global (GAE) Alfven Eigenmodes in low aspect ratio plasmas for a wide range of beam parameters. The presence of CAEs and GAEs has previously been linked to anomalous electron temperature profile flattening at high beam power in NSTX experiments, prompting further examination of the conditions for their excitation. Linear simulations are performed with the hybrid MHD-kinetic initial value code HYM in order to capture the general Doppler-shifted cyclotron resonance that drives the modes. Three distinct types of modes are found in simulations -- co-CAEs, cntr-GAEs, and co-GAEs -- with differing spectral and stability properties. The simulations reveal that unstable GAEs are more ubiquitous than unstable CAEs, consistent with experimental observations, as they are excited at lower beam energies and generally have larger growth rates. Local analytic theory is used to explain key features of the simulation results, including the preferential excitation of different modes based on beam injection geometry and the growth rate dependence on the beam injection velocity, critical velocity, and degree of velocity space anisotropy. The background damping rate is inferred from simulations and estimated analytically for relevant sources not present in the simulation model, indicating that co-CAEs are closer to marginal stability than modes driven by the cyclotron resonances.

Compressional Alfven Eigenmodes↗

DOE OSTI2023

Supporting Risk-informed Decision-making During Reactor Accidents

Uncertainty in severe accident evolution and outcome is driven by event bifurcations that represent distinctive challenges to defensive layers and tend to promote the emergence of discrete classes of core damage and accident risk. This discrete set of "attractor" states arise from the complex networks of competing physical phenomena and conditional event cascades occurring as the overall system degrades – a process that yields increasing degrees of freedom and accident progression pathways. Characterization of these event spaces has proven elusive to more traditional data interrogation methods, but proves tractable by application of more advanced data collection and machine learning approaches. Through application of these approaches we demonstrate a conceptual framework that enables real-time/robust, risk-informed decision-making support to improve accident mitigation and encourage “graceful exits” during low probability, extreme events limiting accident consequences. In this analysis, we simulated over 8,000 short-term station blackout (STSBO) accidents with the state-of-the-art integral severe accident code, MELCOR, and demonstrate the potential for ML approaches to predict simulation outcomes. We chose to pair ML tools with interpretable and mechanistic event trees for the considered STSBO accident space to predict the likelihood of future event paths along the tree. In addition to the current state of the system, we use information from recent trajectories of temperature, pressure, and other physical features, combining both the current state and past trajectories to forecast future event paths. Finally, we simulate the random injection of variable amounts of water to quantify the efficacy of available actions at reducing risks along the many branches in the event tree. We identify scenarios and windows of opportunity to mitigate risk as well as scenarios in which such actions are unlikely to alter the accident end-state.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2021

Peeking Between the Pulses: The Far-UV Spectrum of the Previously Unseen White Dwarf in AR Scorpii

The compact object in the interacting binary AR Sco has widely been presumed to be a rapidly rotating, magnetized white dwarf (WD), but it has never been detected directly. Isolating its spectrum has proven difficult because the spin-down of the WD generates pulsed synchrotron radiation that far outshines the WD's photosphere. As a result, a previous study of AR Sco was unable to detect the WD in the averaged far-ultraviolet spectrum from a Hubble Space Telescope (HST) observation. In an effort to unveil the WD's spectrum, we reanalyze these HST observations by calculating the average spectrum in the troughs between synchrotron pulses. We identify weak spectral features from the previously unseen WD and estimate its surface temperature to be 11,500 ± 500 K. Additionally, during the synchrotron pulses, we detect broad Lyα absorption consistent with hot WD spectral models. We infer the presence of a pair of hotspots, with temperatures between 23,000 and 28,000 K, near the magnetic poles of the WD. As the WD is not expected to be accreting from its companion, we describe two possible mechanisms for heating the magnetic poles. Here, the Lyα absorption of the hotspots appears relatively undistorted by Zeeman splitting, constraining the WD's field strength to be ≲100 MG, but the data are insufficient to search for the subtle Zeeman splits expected at lower field strengths.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

MEGASIM: Distribution and Detection of Earth Trojan Asteroids

Abstract Using N -body simulation results from the MEGASIM data set, we present spatial distributions of Earth Trojan Asteroids and assess the detectability of the population in current and next-generation ground-based astronomical surveys. Our high-fidelity Earth Trojan Asteroid (ETA) distribution maps show never-before-seen high-resolution spatial features that evolve over timescales up to 1 Gyr. The simulation was synchronized to start times and timelines of two observational astronomy surveys: (1) the Vera C. Rubin Observatory’s Legacy Survey of Space and Time (LSST) and (2) the Zwicky Transient Facility (ZTF). We calculate upper limits for the number of ETAs potentially observable with both the ZTF and LSST surveys. Due to the Yarkovsky Effect, we find no stable ETAs on billion-year timescales likely to be detected by any ETA survey, as no C-type or S-type ETAs (with H < 22 and H < 24, respectively) are likely to be stable on billion-year timescales, and ETAs large enough to remain stable on billion-year timescales are very rare relative to the rest of the ETA population. We find that a twilight ETA survey will not drastically increase the likelihood of individual ETA detection, but it would provide orders of magnitude more observations of select ETA populations. The null detection to date from ZTF restricts the potential ETA population to hundreds of objects larger than 100 m (at H ≈ 22), while a null detection by LSST will further restrict the ETA population to tens of objects larger than 100 m.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

Redshift-space streaming velocity effects on the Lyman- α forest baryon acoustic oscillation scale

The baryon acoustic oscillation (BAO) scale acts as a standard ruler for measuring cosmological distances and has therefore emerged as a leading probe of cosmic expansion history. However, any physical effect that alters the length of the ruler can lead to a bias in our determination of distance and expansion rate. One of these physical effects is the streaming velocity, the relative velocity between baryons and dark matter in the early Universe, which couples to the BAO scale due to their common origin in acoustic waves at recombination. In this work, we investigate the impact of streaming velocity on the BAO feature of the Lyman- α forest auto-power spectrum, one of the main tracers being used by the recently commissioned Dark Energy Spectroscopic Instrument (DESI). To do this, we develop a perturbative model for Lyman- α flux fluctuations which is complete to second order for a certain set of fields, and applicable to any redshift-space tracer of structure since it is based only on symmetry considerations. We find that there are 8 biasing coefficients through second order. We find streaming velocity-induced shifts in the BAO scale of 0.081%–0.149% (transverse direction) and 0.053%–0.058% (radial direction), depending on the model for the biasing coefficients used. These are smaller than, but not negligible compared to, the DESI Lyman- α BAO error budget, which is 0.46% on the overall scale. Overall, the sensitivity of these results to our choice of bias parameters underscores the need for future work to measure the higher-order biasing coefficients from simulations, especially for future experiments beyond DESI.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

The Completed SDSS-IV extended Baryon Oscillation Spectroscopic Survey: measurement of the BAO and growth rate of structure of the emission line galaxy sample from the anisotropic power spectrum between redshift 0.6 and 1.1

We analyse the large-scale clustering in Fourier space of emission line galaxies (ELG) from the Data Release 16 of the Sloan Digital Sky Survey IV extended Baryon Oscillation Spectroscopic Survey. The ELG sample contains 173,736 galaxies covering 1,170 square degrees in the redshift range 0.6 < z < 1.1. We perform a BAO measurement from the post-reconstruction power spectrum monopole, and study redshift space distortions (RSD) in the first three even multipoles. Furthermore, photometric variations yield fluctuations of both the angular and radial survey selection functions. Those are directly inferred from data, imposing integral constraints which we model consistently. The full data set has only a weak preference for a BAO feature (1.4σ). At the effective redshift zeff = 0.845 we measure $D_{\rm V}(z_{\rm eff})/r_{\rm drag} = 18.33_{-0.62}^{+0.57}$, with DV the volume-averaged distance and rdrag the comoving sound horizon at the drag epoch. In combination with the RSD measurement, at zeff = 0.85 we find $f\sigma _8(z_{\rm eff}) = 0.289_{-0.096}^{+0.085}$, with f the growth rate of structure and σ8 the normalisation of the linear power spectrum, $D_{\rm H}(z_{\rm eff})/r_{\rm drag} = 20.0_{-2.2}^{+2.4}$ and DM(zeff)/rdrag = 19.17 ± 0.99 with DH and DM the Hubble and comoving angular distances, respectively. These results are in agreement with those obtained in configuration space, thus allowing a consensus measurement of fσ8(zeff) = 0.315 ± 0.095, $D_{\rm H}(z_{\rm eff})/r_{\rm drag} = 19.6_{-2.1}^{+2.2}$ and DM(zeff)/rdrag = 19.5 ± 1.0. This measurement is consistent with a flat ΛCDM model with Planck parameters.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

Revealing latent pole and zone line information in atom probe detector maps using crystallographically correlated metrics

Poles and zone lines observed within atom probe field evaporation images are useful for a range of atom probe crystallography studies, including calibration of the reconstruction and crystallographic characterisation of microstructural features such as grain boundaries. However, this information is not always readily apparent. Techniques for plotting crystallographically correlated metrics contained within atom probe data to enhance pole and zone line contrast across the detector space are developed. This includes consideration of the electric field, molecular ions, lattice structure retained within the reconstruction, specific elemental species, the number of pulses between detection events, and the lateral distance between sequential detection events. These approaches are then applied to experimental atom probe tomography datasets on technically pure Al, nanocrystalline Al, highly doped Si, and additively manufactured Inconel 738, Haynes 282, and Ti–6Al–4V. The results facilitate the extension of atom probe crystallography studies to a broader range of crystalline datasets where crystallographic information is not readily apparent from existing methods, as well as a deeper understanding of field evaporation behaviour during an atom probe experiment.

47 OTHER INSTRUMENTATION↗

DOE OSTI2021

Ab Initio Molecular Dynamics Simulations of Amorphous Calcium Carbonate: Interpretation of Pair Distribution Function and X-Ray Absorption Spectroscopy Data

The structure and transformation of hydrous amorphous calcium carbonate (ACC) are key to understanding biomineralization pathways and their relationship with the properties of the resulting material. Quantitative interpretation of scattering experiments aimed at elucidating the structure of ACC is challenging, due to the amorphous nature of this material, and, therefore, requires models for the structure and the scattering physics. Here, we generate physically realistic ensembles of hydrated ACC structures and their vibrational disorder from ab initio molecular dynamics (AIMD) simulations with an emphasis on enabling the consistent interpretation of the finer details of three complementary structural probes: neutron and x-ray pair distribution experiments and x-ray absorption spectroscopy (XAS). In each case, we simulate the signal directly in reciprocal space and then manipulate it into the real-space pair distribution function (PDF) or spectrum using the same procedures for the experimental and theoretical data. Good agreement with experiment was obtained across the three techniques with the simulations accounting well for all features in the spectra. Remaining small discrepancies pointed to differences between real samples and the idealized simulated systems such as deviations from the nominal CaCO3·nH2O stoichiometry. Additionally, the simulations offered a more accurate description of the local coordination environment of calcium than previous shell-by-shell fits to spectra of synthetic ACC and classical molecular dynamics simulations. This work demonstrates that AIMD is a powerful approach for extracting detailed structural information from neutron PDF, x-ray PDF, and XAS of amorphous carbonate phases.

Prange, Micah P.↗

DOE OSTI2022

Coaxial Ceramic Direct Ink Writing on Heterogenous and Rough Surfaces: Investigation of Core–Shell Interactions

In this work, coaxial conductor–ceramic direct ink writing enables the printing of sensitive or encapsulated materials onto heterogeneous and rough substrates. While encasing the core fluid within a stiff ceramic shell, continuity may be maintained, even while printing onto conventionally challenging substrates. Here, we report the development of a coaxial ceramic direct ink writing suite and explore coflow interrelationships based on microfluidic principles. A coaxial nozzle is designed to facilitate the coextrusion of an alumina shell, whereas indium–tin-oxide inks constitute the core. In this manner, a core–shell ceramic element may be printed onto rough substrates for future high-temperature applications. Colloidal inks are engineered to provide the required rheological and sintering performance. Moreover, flow simulations in conjunction with microfluidic coflow principles are used to explore the coaxial printing processing space, thus controlling the core–shell architectures. Physical modeling is further used to analyze core deformations and eccentricity. As a result, simulations are validated experimentally, and the analyses are used to deposit coaxial ceramic features onto heterogeneous, high-temperature ceramic substrates.

20 FOSSIL-FUELED POWER PLANTS↗

DOE OSTI2026

Control of Excitonic Energy Transfer in RGB Quantum Dot:Polymer Composites for Tunable White Emission

Tint-controlled white light is crucial for both illumination systems and display applications. Here, in this study, we demonstrate solution-processed quantum-dot light-emitting diodes (QD-LEDs) featuring a red–green–blue (RGB) QD–poly(methyl methacrylate) (PMMA) composite emissive layer (EML) for tunable white electroluminescence (EL). In this composite EML, PMMA functions as a dispersion matrix that modulates the interdot spacing (d), thereby controlling Förster resonance energy transfer (FRET) between QDs. By adjustment of the PMMA content, the balance of R, G, and B emissions is controlled, enabling systematic and continuous tuning of the EL color from greenish to reddish white at a fixed RGB ratio and constant driving bias. Time-resolved photoluminescence measurements confirm that the variation in the exciton lifetime with the PMMA fraction is the primary factor for tuning the EL color. Notably, nearly pure white EL with CIE coordinates close to (0.33, 0.33) is achieved using a diluted PMMA matrix without significant degradation of the electrical properties. Our results demonstrate d as an independent design parameter for decoupling color tuning from RGB composition and electrical operation, providing a versatile design framework for high-quality white- or tint-controlled QD-LEDs toward advanced solid-state lighting and display technologies.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Structural Insights into Low and High Recalcitrance Natural Poplar Variants Using Neutron and X-ray Scattering

Here, we used small-angle neutron scattering (SANS) and wide-angle X-ray scattering (WAXS) to study two Populus trichocarpa variants, GW-11012 and BESC-316, with lignin contents of 17.8 and 23.2%, respectively, to understand why the low lignin variant has increased sugar release during liquid hot water (LHW) pretreatment. SANS showed differences in cell wall polymer arrangement in the variants. In GW-11012, the cellulose microfibrils were similar in size to BESC-316 but were not equally spaced and lignin was aggregated rather than homogenously interspersed with other matrix co-polymers. However, after LHW pretreatments, the SANS profiles of the pretreated variants were almost indistinguishable, indicating that the nanoscale structural features could not adequately explain the increased sugar release observed in GW-11012. WAXS analysis revealed higher cellulose crystallinity and larger crystallite size in native and pretreated GW-11012. However, the most significant difference was that the crystallite orientation was approximately 2-fold higher in GW-11012. This suggests that higher crystallite orientation may be favorable for the action of processive cellulases leading to increased sugar release from GW-11012. Our study shows that there is a complex interplay between cell wall polymers during their deposition resulting in changes in lignin distribution and cellulose structure, highlighting the importance of investigating plant cell wall architecture across multiple length scales.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Machine learning guided optimal composition selection of niobium alloys for high temperature applications

Nickel- and cobalt-based superalloys are commonly used as turbine materials for high-temperature applications. However, their maximum operating temperature is limited to about 1100 °C. Therefore, to improve turbine efficiency, current research is focused on designing materials that can withstand higher temperatures. Niobium-based alloys can be considered as promising candidates because of their exceptional properties at elevated temperatures. The conventional approach to alloy design relies on phase diagrams and structure–property data of limited alloys and extrapolates this information into unexplored compositional space. In this work, we harness machine learning and provide an efficient design strategy for finding promising niobium-based alloy compositions with high yield and ultimate tensile strength. Unlike standard composition-based features, we use domain knowledge-based custom features and achieve higher prediction accuracy. We apply Bayesian optimization to screen out novel Nb-based quaternary and quinary alloy compositions and find these compositions have superior predicted strength over a range of temperatures. We develop a detailed design flow and include Python programming code, which could be helpful for accelerating alloy design in a limited alloy data regime.

Mohanty, Trupti (ORCID:0000000342701430)↗

DOE OSTI2020

The First Habitable-zone Earth-sized Planet from TESS. III. Climate States and Characterization Prospects for TOI-700 d

We present self-consistent three-dimensional climate simulations of possible habitable states for the newly discovered habitable-zone Earth-sized planet TOI-700 d. We explore a variety of atmospheric compositions, pressures, and rotation states for both ocean-covered and completely desiccated planets in order to assess the planet’s potential for habitability. For all 20 of our simulated cases, we use our climate model outputs to synthesize transmission spectra, combined-light spectra, and integrated broadband phase curves. These climatologically informed observables will help the community assess the technological capabilities necessary for future characterization of this planet—as well as similar transiting planets discovered in the future—and will provide a guide for distinguishing possible climate states if one day we do obtain sensitive spectral observations of a habitable planet around an M star. We find that TOI-700 d is a strong candidate for a habitable world and can potentially maintain temperate surface conditions under a wide variety of atmospheric compositions. Unfortunately, the spectral feature depths from the resulting transmission spectra and the peak flux and variations from our synthesized phase curves for TOI-700 d do not exceed 10 ppm. This will likely prohibit the James Webb Space Telescope from characterizing its atmosphere; however, this motivates the community to invest in future instrumentation that perhaps can one day reveal the true nature of TOI-700 d and to continue to search for similar planets around less distant stars.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

Extreme Heating of Minor Ions in Imbalanced Solar-wind Turbulence

Minor ions in the solar corona are heated to extreme temperatures, far in excess of those of the electrons and protons that comprise the bulk of the plasma. These highly nonthermal distributions make minor ions sensitive probes of the collisionless processes that heat the corona and power the solar wind. The recent discovery of the "helicity barrier" offers a mechanism in which imbalanced Alfvénic turbulence in low-β plasmas preferentially heats protons over electrons, generating high-frequency, proton-cyclotron-resonant fluctuations. We use the hybrid-kinetic particle-in-cell code Pegasus++ to drive imbalanced Alfvénic turbulence in a 3D low-β plasma with additional passive ion species, He 2+ and O 5+ . A helicity barrier naturally develops, followed by clear phase-space signatures of oblique proton-cyclotron-wave heating and Landau-resonant heating from the imbalanced Alfvénic fluctuations. The former results in characteristically arced ion velocity distribution functions, whose non-bi-Maxwellian features are shown by linear ALPS calculations to be critical to the heating process. Additional features include a steep transition-range electromagnetic spectrum, proton-cyclotron waves propagating in the direction of the imbalance, significantly enhanced proton-to-electron heating ratios, ion temperatures that are considerably more perpendicular with respect to magnetic field, and extreme heating of heavier species in a manner consistent with mass scalings inferred from spacecraft measurements. None of these features are realized in an otherwise equivalent simulation of balanced turbulence. If seen simultaneously in the fast solar wind, these signatures of the helicity barrier would testify to the necessity of incorporating turbulence imbalance in a complete theory for the evolution of the solar wind.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

Real-space observation of ergodicity transitions in artificial spin ice

Abstract Ever since its introduction by Ludwig Boltzmann, the ergodic hypothesis became a cornerstone analytical concept of equilibrium thermodynamics and complex dynamic processes. Examples of its relevance range from modeling decision-making processes in brain science to economic predictions. In condensed matter physics, ergodicity remains a concept largely investigated via theoretical and computational models. Here, we demonstrate the direct real-space observation of ergodicity transitions in a vertex-frustrated artificial spin ice. Using synchrotron-based photoemission electron microscopy we record thermally-driven moment fluctuations as a function of temperature, allowing us to directly observe transitions between ergodicity-breaking dynamics to system freezing, standing in contrast to simple trends observed for the temperature-dependent vertex populations, all while the entropy features arise as a function of temperature. These results highlight how a geometrically frustrated system, with thermodynamics strictly adhering to local ice-rule constraints, runs back-and-forth through periods of ergodicity-breaking dynamics. Ergodicity breaking and the emergence of memory is important for emergent computation, particularly in physical reservoir computing. Our work serves as further evidence of how fundamental laws of thermodynamics can be experimentally explored via real-space imaging.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2025

The design space of E(3)-equivariant atom-centred interatomic potentials

Abstract Molecular dynamics simulation is an important tool in computational materials science and chemistry, and in the past decade it has been revolutionized by machine learning. This rapid progress in machine learning interatomic potentials has produced a number of new architectures in just the past few years. Particularly notable among these are the atomic cluster expansion, which unified many of the earlier ideas around atom-density-based descriptors, and Neural Equivariant Interatomic Potentials (NequIP), a message-passing neural network with equivariant features that exhibited state-of-the-art accuracy at the time. Here we construct a mathematical framework that unifies these models: atomic cluster expansion is extended and recast as one layer of a multi-layer architecture, while the linearized version of NequIP is understood as a particular sparsification of a much larger polynomial model. Our framework also provides a practical tool for systematically probing different choices in this unified design space. An ablation study of NequIP, via a set of experiments looking at in- and out-of-domain accuracy and smooth extrapolation very far from the training data, sheds some light on which design choices are critical to achieving high accuracy. A much-simplified version of NequIP, which we call BOTnet (for body-ordered tensor network), has an interpretable architecture and maintains its accuracy on benchmark datasets.

Computer Science↗