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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.

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At least 991 records · Page 55
All sourcesNASA NTRSDOE OSTI
NASA NTRS1999

Crack Growth Simulation and Residual Strength Prediction in Airplane Fuselages

This is the final report for the NASA funded project entitled "Crack Growth Prediction Methodology for Multi-Site Damage." The primary objective of the project was to create a capability to simulate curvilinear fatigue crack growth and ductile tearing in aircraft fuselages subjected to widespread fatigue damage. The second objective was to validate the capability by way of comparisons to experimental results. Both objectives have been achieved and the results are detailed herein. In the first part of the report, the crack tip opening angle (CTOA) fracture criterion, obtained and correlated from coupon tests to predict fracture behavior and residual strength of built-up aircraft fuselages, is discussed. Geometrically nonlinear, elastic-plastic, thin shell finite element analyses are used to simulate stable crack growth and to predict residual strength. Both measured and predicted results of laboratory flat panel tests and full-scale fuselage panel tests show substantial reduction of residual strength due to the occurrence of multi-site damage (MSD). Detailed comparisons of n stable crack growth history, and residual strength between the predicted and experimental results are used to assess the validity of the analysis methodology. In the second part of the report, issues related to crack trajectory prediction in thin shells; an evolving methodology uses the crack turning phenomenon to improve the structural integrity of aircraft structures are discussed, A directional criterion is developed based on the maximum tangential stress theory, but taking into account the effect of T-stress and fracture toughness orthotropy. Possible extensions of the current crack growth directional criterion to handle geometrically and materially nonlinear problems are discussed. The path independent contour integral method for T-stress evaluation is derived and its accuracy is assessed using a p- and hp-version adaptive finite element method. Curvilinear crack growth is simulated in coupon tests and in full-scale fuselage panel tests. Both T-stress and fracture toughness orthotropy are found to be essential to predict the observed crack paths. The analysis methodology and software program (FRANC3D/STAGS) developed herein allows engineers to maintain aging aircraft economically while insuring continuous airworthiness. Consequently, it will improve the technology to support the safe operation of the current aircraft fleet as well as the design of more damage-tolerant aircraft for the next generation fleet.

Chen, Chuin-Shan↗
NASA NTRS2009

On-Orbit Calibration and Performance of Aqua MODIS Reflective Solar Bands

Aqua MODIS has successfully operated on-orbit for more than 6 years since its launch in May 2002, continuously making global observations and improving studies of changes in the Earth's climate and environment. 20 of the 36 MODIS spectral bands, covering wavelengths from 0.41 to 2.2 microns, are the reflective solar bands (RSB). They are calibrated on-orbit using an on-board solar diffuser (SD) and a solar diffuser stability monitor (SDSM). In addition, regularly scheduled lunar observations are made to track the RSB calibration stability. This paper presents Aqua MODIS RSB on-orbit calibration and characterization activities, methodologies, and performance. Included in this study are characterizations of detector signal-to-noise ratio (SNR), short-term stability, and long-term response change. Spectral wavelength dependent degradation of the SD bidirectional reflectance factor (BRF) and scan mirror reflectance, which also varies with angle of incidence (AOI), are examined. On-orbit results show that Aqua MODIS onboard calibrators have performed well, enabling accurate calibration coefficients to be derived and updated for the Level 1B (L1B) production and assuring high quality science data products to be continuously generated and distributed. Since launch, the short-term response, on a scan-by-scan basis, has remained extremely stable for most RSB detectors. With the exception of band 6, there have been no new RSB noisy or inoperable detectors. Like its predecessor, Terra MODIS, launched in December 1999, the Aqua MODIS visible (VIS) spectral bands have experienced relatively large changes, with an annual response decrease (mirror side 1) of 3.6% for band 8 at 0.412 microns, 2.3% for band 9 at 0.443 microns, 1.6% for band 3 at 0.469 microns, and 1.2% for band 10 at 0.488 microns. For other RSB bands with wavelengths greater than 0.5 microns, the annual response changes are typically less than 0.5%. In general, Aqua MODIS optics degradation is smaller than Terra MODIS and the mirror side differences are much smaller. Overall, Aqua MODIS RSB on-orbit performance is better than Terra MODIS.

Xiong, Xiaoxiong↗
NASA NTRS2003

Focused Rocket-Ejector RBCC Experiments

This document reports the results of additional efforts for the Rocket Based Combined Cycle (RBCC) rocket-ejector mode research work carried out at the Perm State Propulsion Engineering Research Center in support of NASA s technology development efforts for enabling 3rd generation Reusable Launch Vehicles (RLV). The two tasks conducted under this program build on earlier NASA MSFC funded research program on rocket ejector investigations. The first task continued a systematic investigation of the improvements provided by a gaseous hydrogen (GHz)/oxygen (GO2) twin thruster RBCC rocket ejector system over a single rocket system. In a similar vein, the second task continued investigations into the performance of a hydrocarbon (liquid JP-7)/gaseous oxygen single thruster rocket-ejector system. To gain a systematic understanding of the rocket-ejector s internal fluid mechanic/combustion phenomena, experiments were conducted with both direct-connect and sea-level static diffusion and afterburning (DAB) configurations for a range of rocket operating conditions. For all experimental conditions, overall system performance was obtained through global measurements of wall static pressure profiles, heat flux profiles and engine thrust. For the GH2/GO2 propellant rocket ejector experiments, high frequency measurements of the pressure field within the system were also made to understand the unsteady behavior of the flowfield.

Santoro, Robert J.↗
NASA NTRS2018

Ground Software Technologies – Embracing Change: Mission Drivers and Technology Opportunities to Enable Long Lived Missions

Mission lifecycles have proven to extend well beyond their original design. The benefits to this are countless but introduce challenges in today’s rapidly changing ground infrastructure and software technologies used to enable mission success. What remains constant is the risk posture missions maintain when accepting change and the use of new technologies. Larger missions are ready for change in early lifecycle development but near launch and especially in operations, few continue to evolve beyond what is set in place in phase C. This paper will discuss how the Advance Multi-Mission Operations System (AMMOS) intends to address, three driving missions concerns: Maintaining functionality (hardware/software) for decades, rapidly responding to security vulnerabilities in software, and finally the ability to quickly evolve infrastructure and software changes. These driving concerns are briefly described below: 1. Maintaining functionality (hardware/software) for decades. Hardware updates considerably faster than 10 years ago. Expectations that a system can remain in place for more than 10 years is no longer valid. Expecting to find hardware replacements for a system older than 5 years will increasingly become more and more challenging. How than do missions plan for hardware changes for long lived missions? Principle Objective: Provide abstraction by virtualizing and containerizing software abstract away any hardware dependencies and package up the application lightweight units. 2. Rapidly responding to security vulnerabilities in software. Cost is often the main impediment and largely driven by the revalidation and testing of system that undergo change. In todays, environment security updates are a major diver demanding systems remain up to date. How then do missions accept these changes and avoid large testing efforts? Principle Objective: Help reduce the cost of re-testing by automation of testing, deployment, and compartmentalizing change. 3. Ability to quickly evolve infrastructure and software changes. Responding quickly to change is similar to the second concern in this paper regarding security vulnerabilities. In this case, it address broader concerns of updating software and infrastructure on a more realistic timeline. How do missions stay up to date with the most recent versions of software and allowing for improved functionality? Principle Objective: Use continuous integration techniques at the system level to ensure rapid turnaround. This paper explores each of these concerns in more detail. It focuses the AMMOS’s current plans, challenges and current roadmap.

Giovannoni, Brian J.↗
NASA NTRS1986

GPS vertical axis performance enhancement for helicopter precision landing approach

Several areas were investigated for improving vertical accuracy for a rotorcraft using the differential Global Positioning System (GPS) during a landing approach. Continuous deltaranging was studied and the potential improvement achieved by estimating acceleration was studied by comparing the performance on a constant acceleration turn and a rough landing profile of several filters: a position-velocity (PV) filter, a position-velocity-constant acceleration (PVAC) filter, and a position-velocity-turning acceleration (PVAT) filter. In overall statistics, the PVAC filter was found to be most efficient with the more complex PVAT performing equally well. Vertical performance was not significantly different among the filters. Satellite selection algorithms based on vertical errors only (vertical dilution of precision or VDOP) and even-weighted cross-track and vertical errors (XVDOP) were tested. The inclusion of an altimeter was studied by modifying the PVAC filter to include a baro bias estimate. Improved vertical accuracy during degraded DOP conditions resulted. Flight test results for raw differential results excluding filter effects indicated that the differential performance significantly improved overall navigation accuracy. A landing glidepath steering algorithm was devised which exploits the flexibility of GPS in determining precise relative position. A method for propagating the steering command over the GPS update interval was implemented.

Denaro, Robert P.↗
DOE OSTI2022

Stable Anode–Free All–Solid–State Lithium Battery through Tuned Metal Wetting on the Copper Current Collector

A stable anode-free all-solid-state battery (AF-ASSB) with sulfide-based solid-electrolyte (SE) (argyrodite Li 6 PS 5 Cl) is achieved by tuning wetting of lithium metal on “empty” copper current-collector. Lithiophilic 1 µm Li 2 Te is synthesized by exposing the collector to tellurium vapor, followed by in situ Li activation during the first charge. The Li 2 Te significantly reduces the electrodeposition/electrodissolution overpotentials and improves Coulombic efficiency (CE). During continuous electrodeposition experiments using half-cells (1 mA cm –2 ), the accumulated thickness of electrodeposited Li on Li 2 Te–Cu is more than 70 µm, which is the thickness of the Li foil counter-electrode. Full AF-ASSB with NMC811 cathode delivers an initial CE of 83% at 0.2C, with a cycling CE above 99%. Additionally, cryogenic focused ion beam (Cryo-FIB) sectioning demonstrates uniform electrodeposited metal microstructure, with no signs of voids or dendrites at the collector-SE interface. Electrodissolution is uniform and complete, with Li 2 Te remaining structurally stable and adherent. By contrast, an unmodified Cu current-collector promotes inhomogeneous Li electrodeposition/electrodissolution, electrochemically inactive “dead metal,” dendrites that extend into SE, and thick non-uniform solid electrolyte interphase (SEI) interspersed with pores. Density functional theory (DFT) and mesoscale calculations provide complementary insight regarding nucleation-growth behavior. Unlike conventional liquid-electrolyte metal batteries, the role of current collector/support lithiophilicity has not been explored for emerging AF-ASSBs.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Cloud based tool for analysis of chemical kinetic mechanisms

The size and complexity of chemical kinetic models used to simulate combustion of hydrocarbon fuels continue to increase with our improved understanding of the underlying physical mechanisms, along with the improved ability to utilize such models as the result of increased computational power and efficiency. As mechanisms grow beyond thousands of species and tens of thousands of reactions, it becomes increasingly difficult to manually check for errors and physical inconsistencies. In this work, we present several automated methods to check for such issues in the specification of chemical reaction models. First, we demonstrate how discontinuities in thermodynamic data can cause simulation difficulties manifested as long wall-clock times and convergence failures. To correct this type of problem, we describe an automated method for refitting thermodynamic parameters. We also outline several methods to check the timescales of reaction rate coefficients to ensure physical consistency. All the methods are made available through a web-based tool (https://combustiontools.llnl.gov) intended to aid mechanism developers and users to improve the accuracy and performance of fuel models used by the combustion community.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Introduction to MDSplus using Docker

With increased use of MDSplus comes an influx of new users. With them comes a need for more and better ways to learn the suite of tools that is MDSplus. Therefore, the MDSplus team continually evaluates new technologies to improve our software and user experience. To this end, we investigated Docker to determine if and how it could help new users understand MDSplus, make MDSplus easier to install, and allow us to easily test old/new versions. To achieve this, a set of Docker images and instructions have been developed. This paper will provide an overview of MDSplus, and detail the methods to create and use the Docker images. Additionally, we will explore the limitations of such an approach, and the recommended applications. The project where these Docker Images were built, along with the Demo is here: https://github.com/WhoBrokeTheBuild/DockerizedMDSplus https://hub.docker.com/r/whobrokethebuild/mdsplus The now official Docker Images are available here: https://github.com/MDSplus/Docker https://hub.docker.com/r/mdsplus/mdsplus

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Full-scale validation gaps and opportunities for low-head hydropower: a review and perspective

Hydropower is undergoing technological innovation as future development increasingly targets low-head sites (<10 m), primarily through retrofits, rehabilitation, and upgrades of existing infrastructure. This shift toward smaller systems creates a timely opportunity: unlike conventional large projects, many emerging low-head technologies may be small enough for direct full-scale validation. Full-scale testing is particularly important for environmental mitigation technologies, including fish passage, sediment continuity, and water-quality improvements, whose performance is difficult to assess reliably using reduced-scale models. Yet adoption remains constrained by the limited risk-bearing capacity of small hydropower owners, discouraging manufacturers from bringing unvalidated technologies to market. This review and perspective paper examines hydropower trends driving innovation, selected emerging technologies, conventional testing methods, and current U.S. testing capabilities as a case study. We then evaluate the gap between existing capabilities and the needs of low-head powertrains and environmental mitigation measures. Many technologies exceed existing facility flow capacities; in the U.S., the highest combined head–flow capability is limited to 5.66 m3/s, compared with median and 90th-percentile low-head turbine-unit flows of 14.3 and 60 m3/s. To mitigate this gap, we advocate repurposing large, retired, or underused hydraulic infrastructure as full-scale testing facilities to reduce first-adoption risk and support sustainable low-head hydropower deployment.

Tseng, Chien-Yung [Colorado State University, Fort↗
DOE OSTI2023

Mastering morphology of non-fullerene acceptors towards long-term stable organic solar cells

Despite the rapid progress of organic solar cells based on non-fullerene acceptors, simultaneously achieving high power conversion efficiency and long-term stability for commercialization requires sustainable research effort. Here, we demonstrate stable devices by integrating a wide bandgap electron-donating polymer (namely PTzBI-dF) and two acceptors (namely L8BO and Y6) that feature similar structures yet different thermal and morphological properties. The organic solar cell based on PTzBI-dF:L8BO:Y6 could achieve a promising efficiency of 18.26% in the conventional device structure. In the inverted structure, excellent long-term thermal stability over 1400 h under 85 °C continuous heating is obtained. The improved performance can be ascribed to suppressed charge recombination along with appropriate charge transport. We find that the morphological features in terms of crystalline coherence length of fresh and aged films can be gradually regulated by the weight ratio of L8BO:Y6. Additionally, the occurrence of melting point decrease and reduced enthalpy in PTzBI-dF:L8BO:Y6 films could prohibit the amorphous phase to cluster, and consequently overcome the energetic traps accumulation aroused by thermal stress, which is a critical issue in high efficiency non-fullerene acceptors-based devices. This work provides insight into understanding non-fullerene acceptors-based organic solar cells for improved efficiency and stability.

14 SOLAR ENERGY↗
DOE OSTI2025

Progress in the development of an ultrafast pulsed ponderomotive phase plate for cryo-electron tomography

Cryo-electron tomography (cryo-ET) is a powerful modality for resolving cellular structures in their native state. While single-particle cryo-electron microscopy excels in determining protein structures purified from recombinant or endogenous sources due to an abundance of particles, weak contrast issues are accentuated in cryo-ET by low copy numbers in crowded cellular milieux. Continuous laser phase plates offer improved contrast in cryo-ET; however, their implementation demands exceptionally high-peak optical intensities. Instead, a novel experimental approach to enhance contrast in cryo-ET is to manipulate the phase of scattered pulsed electrons using ultrafast pulsed photons. Here, we outline the experimental design of a proof-of-concept electron microscope and demonstrate synchronization between electron packets and laser pulses. Furthermore, we show ultrabright photoemission of electrons from an alloy field emission tip using femtosecond ultraviolet pulses. These experiments pave the way toward exploring the utility of the ponderomotive effect using pulsed radiation to increase phase contrast in cryo-ET of subcellular protein complexes in situ, thus advancing the field of cell biology.

Du, Daniel X. [Columbia Univ., New York, NY (Unite↗
DOE OSTI2022

Parametric dependencies of resonant layer responses across linear, two-fluid, drift-MHD regimes

Non-axisymmetric magnetic fields arising in a tokamak either by external or internal perturbations can induce complex non-ideal MHD responses in their resonant surfaces while remaining ideally evolved elsewhere. This layer response can be characterized in a linear regime by a single parameter called the inner-layer Δ, which enables outer-layer matching and the prediction of torque balance to non-linear island regimes. In this work, we follow strictly one of the most comprehensive analytic treatments including two-fluid and drift MHD effects and keep the fidelity of the formulation by incorporating the numerical method based on the Riccati transformation when quantifying the inner-layer Δ. The proposed scheme reproduces not only the predicted responses in essentially all asymptotic regimes but also with continuous transitions as well as improved accuracies. In particular, the Δ variations across the inertial regimes with viscous or semi-collisional effects have been further resolved, in comparison with additional analytic solutions. The results imply greater shielding of the electromagnetic torque at the layer than what would be expected by earlier work when the viscous or semi-collisional effects can compete against the inertial effects, and also due to the intermediate regulation by kinetic Alfvén wave resonances as rotation slows down. These are important features that can alter the non-axisymmetric plasma responses including the field penetration by external fields or island seeding process in rotating tokamak plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Accelerating kinetic plasma simulations with machine-learning-generated initial conditions

Computational models of plasma technologies often solve for the system operating conditions by time-stepping an initial value problem to a quasi-steady solution. However, the strongly nonlinear and multi-timescale nature of plasma dynamics often necessitate millions, or even hundreds of millions, of steps to reach convergence, reducing the effectiveness of these simulations for computer-aided engineering. We consider acceleration of kinetic plasma simulations via data-driven machine-learning-generated initial conditions, which initialize the simulations close to their final quasi-steady-state, thereby reducing the number of steps to reach convergence. Three machine-learning models are developed to predict the density and ion kinetic profiles of capacitively coupled plasma discharges relevant to the microelectronics industry. The models are trained on kinetic simulations over a range of device operating frequencies and pressures. Best performance was observed when simulations were initialized with ion kinetic profiles generated by a convolutional neural network, reducing the mean number of steps to reach convergence by 17.1× when compared to initialization with a zero-dimensional global model. We also outline a workflow for continuous data-driven model improvement and simulation speedup, with the aim of generating sufficient data for full device digital twins.

Artificial neural networks↗
DOE OSTI2025

Impacts of benchmarking choices on inferred model skill of the Arctic–Boreal terrestrial carbon cycle

Abstract Land surface models require continuous validation against observations to improve and reduce simulation uncertainty. However, inferred model performance can be heavily influenced by subjective choices made in the selection and application of observational data products. A key area often misrepresented by models is the Arctic–Boreal region, which is a potential tipping point region in Earth’s climate system due to large permafrost carbon stocks that are vulnerable to release with climate warming. We use the International Land Model Benchmarking (ILAMB) framework to evaluate how the model skill of TRENDY-v9 models varies based on the choice of observational-based benchmark and how benchmarks are applied in model evaluation. This analysis uses global datasets integrated into ILAMB and new, regionally-specific observational products from the Arctic–Boreal Vulnerability Experiment. Our results cover the overall time period of 1979–2019 and show that model scores can vary substantially depending on the data product applied, with higher model scores indicating better model performance against observations. The lowest model scores occur when benchmarked against regional, compared to global, datasets. We also evaluate observed and modeled functional relationships between ecosystem respiration and air temperature and between gross primary production and precipitation. Here, we find that the magnitude and shape of the responses are strongly impacted by the choice of observational dataset and the approach used to construct the functional relationship benchmark. These results suggest that model evaluation studies could conclude a false sense of model skill if only using a single benchmark data product or if not applying regional data products when performing a regional model analysis. Collectively, our findings highlight the influence of benchmarking choices on model evaluation and point to the need for benchmarking guidelines when assessing model skill.

Poe, Jeralyn (ORCID:0000000318495278)↗
DOE OSTI2022

A WISER way for simulating the performance of gratings

Soft X-ray monochromators for synchrotron radiation sources have been continuously developed over the years, improving energy resolution and stability. Great effort has been made in improving the surface quality of the optics involved, reaching values permitting diffraction-limited images. Still, one problem has not been solved, nor fully understood, yet: groove placing errors. Nowadays, these are one of the major factors responsible for resolving the power reduction of diffraction-gratings-based X-ray monochromators. Despite decades of use of gratings, there is not yet a universally established method for predicting and simulating the effect of groove placing errors on monochromator performance. This is especially important in the new scenario of high-coherent X-ray sources, i.e. diffraction-limited storage rings and free-electron lasers. To address this problem, in this article an approach based on WISER (Wavefront propagatIon Simulation codE libRary) is presented. WISER is a physical optics simulation package, also available in the user-friendly Orange Synchrotron Radiation Suite – OASYS. Even though it was originally conceived to assess the focusing performance of X-ray mirrors in the presence of height defects, it perfectly simulates the performance of a periodic (or quasi-periodic) structure like a diffraction grating. In this article, the way to use WISER and its application to a specific case, e.g. the design of a monochromator for the upgrade of a beamline at the Advanced Light Source, are shown. A simple rule for estimating how well the grooves are placed on a grating, based on calculation of the Strehl ratio, is also presented.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Parametric dependencies of resonant layer responses across linear, two-fluid, drift-MHD regimes

Non-axisymmetric magnetic fields arising in a tokamak either by external or internal perturbations can induce complex non-ideal MHD responses in their resonant surfaces while remaining ideally evolved elsewhere. This layer response can be characterized in a linear regime by a single parameter called the inner-layer Delta, which enables outer-layer matching and the prediction of torque balance to non-linear island regimes. Here, we follow strictly one of the most comprehensive analytic treatments including two-fluid and drift MHD effects and keep the fidelity of the formulation by incorporating the numerical method based on the Riccati transformation when quantifying the inner-layer Delta. The proposed scheme reproduces not only the predicted responses in essentially all asymptotic regimes but also with continuous transitions as well as improved accuracies. In particular, the Delta variations across the inertial regimes with viscous or semi-collisional effects have been further resolved, in comparison with additional analytic solutions. The results imply greater shielding of the electromagnetic torque at the layer than what would be expected by earlier work when the viscous or semi-collisional effects can compete against the inertial effects, and also due to the intermediate regulation by kinetic Alfven wave resonances as rotation slows down. These are important features that can alter the nonaxisymmetric plasma responses including the field penetration by external fields or island seeding process in rotating tokamak plasmas.

MHD instability↗
DOE OSTI2022

MEASUR - Manufacturing Energy Assessment Software for Utility Reduction

MEASUR your energy savings with the free DOE MEASUR software The Department of Energy (DOE), with Oak Ridge National Laboratory (ORNL), released version 1.0 of their energy efficiency software tool MEASUR (Manufacturing Energy Assessment Software for Utility Reduction). MEASUR has been available for several years as a beta version, being tested by industry experts and real users, and will continue to be updated and improved in the coming years. It is an integrated suite of tools to aid manufacturers in improving the efficiency of energy systems and equipment within a plant, including motors, pumps, fans, process heating, steam, and compressed air. Additionally, there are modules for wastewater energy analysis and to help perform energy treasure hunts. Several calculators are also included, allowing users to independently perform smaller calculations and analyses (such as estimating pump head, performing a fan traverse analysis, estimating waste heat recovery potential, and cataloging compressed air leaks). The MEASUR modules are based on previous DOE software tools that have been used by industry since the early 2000s (such as MotorMaster, AirMaster+, PSAT, PHAST, and FSAT). The original tools only ran on Windows operating systems, and by Windows 10, most of them were inoperable. DOE started their energy efficiency software tool revitalization effort in 2016, first with PSAT (for pumps), then began to integrate the other tools and expand their functionality and utility. The new MEASUR suite provides an extensively more user-friendly, modern, and versatile set of tools. All the assessment modules and most of the calculators have several visual components and graphs and detailed help text for every user input. To help reach international users, the tool utilizes Google translate and users can easily change unit systems, even converting existing user inputs if desired. The assessment files can be organized within the internal file system and easily shared to other users, regardless of their operating system. The entire suite is free, open-source, and can be downloaded on Windows, Mac, or Linux operating systems.

Accawi, Gina [Oak Ridge National Lab. (ORNL), Oak ↗
DOE OSTI2024

minervachem

Minervachem is a tool for cheminformatics and machine learning in chemistry. It includes both algorithms from existing literature and algorithms which we have developed. Its features center around two main themes: molecular representations and algorithms, both for molecular machine learning. It provides a scikit-learn transformer interface for molecular featurization and an estimator interface for machine learning algorithms. It also provides visualization tools for explaining machine learning predictions. We aim to continue developing this software to improve its performance and usability and expand its capabilities within the realm of molecular machine learning, cheminformatics, and visualization.

Lubbers, Nicholas↗