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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 595 records · Page 33

Atmospheric winds with deep optical flow

Improved capabilities of earth monitoring satellites are enabling a wide range of studies on the environmental effects of climate change, often leveraging the recent advancements in machine learning. At the same time, the new capabilities, including higher spatial resolution and temporal frequency, are expanding the amount of data generated at exponential rates. At the NASA Earth eXchange (NEX), we build deep learning methods to learn from cross sensor satellite-based Earth observations for generating new datasets with efficient processing techniques. Using current generation geostationary satellites on NEX, we present an interchangeable set of machine models to perform spectral adjustment, physical model emulation, LEO-GEO emulation, and optical flow. These tools are used to generate consistent virtual observations across sensors, perform atmospheric correction and cloud detection, and estimate land surface temperature and atmospheric winds. This approach aims to improve the robustness of remotely sensed data processing by learning from diverse sets of observations while enabling near real-time and on-demand capabilities.

Atmospheric winds↗

Assessment of Multiple Monitoring Methods for Detection of Brine and CO2 Leakage

We assess the effectiveness of four surface-based geophysical methods and in situ monitoring of pressure and chemical changes for detecting brine and CO2 leakage from legacy wells into underground sources of drinking water (USDW) overlying a CO2 storage reservoir. This is the first such effort to evaluate and compare six monitoring methods for detection of CO2 leakage. This assessment, conducted in support of the USDOE National Risk Assessment Partnership (NRAP), utilizes 3000 synthetic data sets, generated in an uncertainty quantification (UQ) model framework. This framework combines the results of (1) a CO2 storage reservoir model of a hypothetical storage operation of 5 MT/yr for 50 years into the 1700-m deep Vedder Fm. at a site near Kimberlina, California with (2) wellbore leakage models of a legacy well and (3) multi-phase flow and reactive transport models of brine and CO2 plume migration in aquifer layers overlying the storage reservoir. Leakage drives subsurface changes, quantified by pressure plumes, CO2-saturation plumes, and total dissolved solids (TDS) plumes, the latter being related to changes in pH and species concentrations. Depending on the depth of leakage, aquifer permeability, and regional groundwater gradient, pressure plume volumes can become larger than the CO2 and TDS plumes; however, reaching detectable thresholds may take too long to be useful. For a single monitoring well located 500 m downgradient of a leaky legacy well, a depth of 570 m is found to be optimal for sampling pressure and chemical changes. We assess four surface-based geophysical monitoring methods: electrical resistivity tomography (ERT), magnetotellurics (MT), gravity, and seismic methods. Sensors cover a 4-km × 2-km area. Both ERT and MT methods are sensitive to changes in CO2 saturation and TDS concentration, whereas gravity and seismic methods detect changes in CO2 saturation. The six monitoring methods complement each other in space and time, and we find that a minimum of 20 kT of CO2 leakage is required for the leakage plume to be detected. Of the four surface-based geophysical methods, gravity monitoring appears to be the most sensitive to CO2 leaks, while the usefulness of in situ pressure and chemical monitoring will depend on the level of unfilterable background noise. Geophysical monitoring methods may detect a leak anywhere in a large area and in a large depth range, but the effectiveness of pressure and chemical monitoring depends on the number of monitoring wells, where those wells are located, and the depth of sampling. Surface-based geophysical monitoring methods are cost-effective alternatives to in situ pressure and chemical monitoring methods.

NRAP, CCS, monitoring, geophysical methods, gravit↗

APOGEE Net: Improving the Derived Spectral Parameters for Young Stars through Deep Learning

Machine learning allows for efficient extraction of physical properties from stellar spectra that have been obtained by large surveys. The viability of machine-learning approaches has been demonstrated for spectra covering a variety of wavelengths and spectral resolutions, but most often for main-sequence (MS) or evolved stars, where reliable synthetic spectra provide labels and data for training. Spectral models of young stellar objects (YSOs) and low-mass MS stars are less well-matched to their empirical counterparts, however, posing barriers to previous approaches to classify spectra of such stars. In this work, we generate labels for YSOs and low-mass MS stars through their photometry. We then use these labels to train a deep convolutional neural network to predict logg, T {sub eff}, and Fe/H for stars with Apache Point Observatory Galactic Evolution Experiment (APOGEE) spectra in the DR14 data set. This “APOGEE Net” has produced reliable predictions of logg for YSOs, with uncertainties of within 0.1 dex and a good agreement with the structure indicated by pre-MS evolutionary tracks, and it correlates well with independently derived stellar radii. These values will be useful for studying pre-MS stellar populations to accurately diagnose membership and ages.

79 ASTRONOMY AND ASTROPHYSICS↗

Long-time integration of parametric evolution equations with physics-informed DeepONets

Ordinary and partial differential equations (ODEs/PDEs) play a paramount role in analyzing and simulating complex dynamic processes across all corners of science and engineering. In recent years machine learning tools are aspiring to introduce new effective ways of simulating such equations, however existing approaches are not able to reliably return stable and accurate predictions across long temporal horizons. We aim to address this challenge by introducing an effective framework for learning evolution operators that map random initial conditions to associated ODE/PDE solutions within a short time interval. Such operators can be parametrized by deep neural networks that are trained in an entirely self-supervised manner without requiring one to generate any paired input-output observations. Global long-time predictions across a range of initial conditions can be then obtained by iteratively evaluating the trained model using each prediction as the initial condition for the next evaluation step. Here, this introduces a new approach to temporal domain decomposition that is shown to be effective in performing accurate long-time simulations for a wide range of parametric ODE and PDE systems, from wave propagation, to reaction-diffusion dynamics and stiff chemical kinetics, introducing a new way of rapidly emulating non-equilibrium processes in science and engineering.

97 MATHEMATICS AND COMPUTING↗

Model Checking Artificial Intelligence Based Planners: Even the Best Laid Plans Must Be Verified

Automated planning systems (APS) are gaining acceptance for use on NASA missions as evidenced by APS flown On missions such as Orbiter and Deep Space 1 both of which were commanded by onboard planning systems. The planning system takes high level goals and expands them onboard into a detailed of action fiat the spacecraft executes. The system must be verified to ensure that the automatically generated plans achieve the goals as expected and do not generate actions that would harm the spacecraft or mission. These systems are typically tested using empirical methods. Formal methods, such as model checking, offer exhaustive or measurable test coverage which leads to much greater confidence in correctness. This paper describes a formal method based on the SPIN model checker. This method guarantees that possible plans meet certain desirable properties. We express the input model in Promela, the language of SPIN and express the properties of desirable plans formally.

model checking↗

GrainNN: A neighbor-aware long short-term memory network for predicting microstructure evolution during polycrystalline grain formation

High fidelity simulations of grain formation in alloys are an indispensable tool for process-to-mechanical-properties characterization. Such simulations, however, can be computationally expensive as they require fine spatial and temporal discretizations. Their cost becomes an obstacle to parametric studies and ensemble runs and ultimately makes downstream tasks like optimal control and uncertainty quantification challenging. To enable such downstream tasks, we introduce GrainNN, an efficient and accurate reduced-order model for epitaxial grain growth in additive manufacturing conditions. GrainNN is a sequence-to-sequence long-short-term-memory (LSTM) deep neural network that evolves the dynamics of manually crafted features. Its innovations are (1) an attention mechanism with grain-microstructure-specific transformer architecture; and (2) an overlapping combination of several clones of the network to generalize to grain configurations that are different from those used for training. This design enables GrainNN to predict grain formation for unseen physical parameters, grain number, domain size and geometry. Furthermore, GrainNN not only reconstructs the quantities of interest but also can be pointwise accurate. In our numerical experiments, we use a polycrystalline phase field method to both generate the training data and assess GrainNN. For multiparametric, ensemble simulations with many grains, GrainNN can be orders of magnitude faster than phase field simulations, while delivering 5%–15% pointwise error. Additionally, this speedup includes the cost of the phase field simulations for generating training data.

36 MATERIALS SCIENCE↗

Energy metric prediction for double insertion mutants via the RoseNet deep learning framework

Studying the structural and functional implications of protein mutations is an important task in computational biology and bioinformatics. We leverage our previously proposed RoseNet neural network architecture to predict energy metrics of proteins with double amino acid insertions or deletions (InDels). We train models on previously generated benchmark datasets containing the exhaustive double InDel mutations for three proteins, as well as an additional three proteins for which ∼145k random mutants, each with two InDels, have been generated. We expand on our previous work by evaluating three additional proteins and analyzing domain features that impact the prediction capabilities of RoseNet. These features include InDels into secondary structures and the solvent accessible surface area (SASA) scores of the residues. We uncover further evidence to support that RoseNet has a higher proficiency of generalizing to unseen residue combinations than unseen insertion positions. We also observe that RoseNet produces higher-quality predictions when inserting into a β-sheet over an α-helix. Additionally, when the insertions fall in an area of high SASA, RoseNet often displays better performance than inserting into areas of low SASA.

59 BASIC BIOLOGICAL SCIENCES↗

Fast automated analysis of strong gravitational lenses with convolutional neural networks

Quantifying image distortions caused by strong gravitational lensing—the formation of multiple images of distant sources due to the deflection of their light by the gravity of intervening structures—and estimating the corresponding matter distribution of these structures (the ‘gravitational lens’) has primarily been performed using maximum likelihood modelling of observations. Our procedure is typically time- and resource-consuming, requiring sophisticated lensing codes, several data preparation steps, and finding the maximum likelihood model parameters in a computationally expensive process with downhill optimizers. Accurate analysis of a single gravitational lens can take up to a few weeks and requires expert knowledge of the physical processes and methods involved. Tens of thousands of new lenses are expected to be discovered with the upcoming generation of ground and space surveys. We report the use of deep convolutional neural networks to estimate lensing parameters in an extremely fast and automated way, circumventing the difficulties that are faced by maximum likelihood methods. We also show that the removal of lens light can be made fast and automated using independent component analysis of multi-filter imaging data. Our networks can recover the parameters of the ‘singular isothermal ellipsoid’ density profile, which is commonly used to model strong lensing systems, with an accuracy comparable to the uncertainties of sophisticated models but about ten million times faster: 100 systems in approximately one second on a single graphics processing unit. These networks can provide a way for non-experts to obtain estimates of lensing parameters for large samples of data.

79 ASTRONOMY AND ASTROPHYSICS↗

New RES and DIS Uncertainties for NOvA Cross-Section Model

NOvA is a long-baseline neutrino experiment at Fermilab that studies neutrino oscillations via electron neutrino appearance and muon neutrino disappearance. The oscillation measurements compare the Far Detector data to an oscillated prediction informed by the Near Detector (ND) data. This ND-informed prediction is produced from the neutrino generator GENIE, which provides NOvA with a set of interaction uncertainties. However, this coverage does not account for all interaction uncertainties relevant for NOvA, in particular for resonance production (RES) and deep inelastic scattering (DIS) processes, which comprise a substantial portion of NOvA's interactions. Here we introduce six new cross section uncertainties that affect RES and DIS interactions, which represent degrees of freedom not available in the previous NOvA model. After careful studying of their impact, we incorporate them to the NOvA cross-section model. We show the impact of these new uncertainties on various reconstructed quantities.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

A radioisotope - enabled reactive transport model for deep vadose zone carbon

In mountainous regions, which constitute the principle source of recharge to major rivers and regional aquifers, infiltration occurs through fractured, partially saturated, weathered bedrock that acts as a boundary layer between saturated aquifers and surface soil. Commonly this deep vadose zone (DVZ) is many meters thick, and yet its role in regulating the generation, retention and mobility of reactive solutes, including nutrients, contaminants and weathering products, is largely unknown. In particular, many of the key reactions that drive the formation of the weathered DVZ and the quality of water moving through it are redox processes, regulated by the availability of organic carbon and oxygen below the soil layer. The role of the DVZ is thus also poorly constrained in the context of carbon stocks and mobility, particularly in lithologies that are naturally high in organic carbon, such as shales. The overarching hypothesis of this study is that upland regions developed in geologic settings with abundant petrogenic carbon store and actively cycle carbon in the weathered DVZ below the soil and above the water table at rates that are significant and currently unconstrained. In order to quantify this cycling, the current study combines novel instrumentation techniques allowing new direct sampling of DVZ systems with advanced numerical reactive transport simulations of carbon transport and transformation. Critically, these simulations will explicitly treat the three isotopes of carbon (the abundant 12C, the stable rare 13C and the radioactive 14C) in a unified framework, thus clearly parsing between the contributions of modern surface derived carbon and lithologic carbon sources in integrated measurements of fluid and gas phase fluxes. This novel model capability will be applied to test the role of DVZ carbon cycling as a regulator of water quality and geological weathering in two complementary field sites both located in organic carbon rich shale lithologies. The first is the Eel River Critical Zone Observatory (ERCZO) in Mendocino County, California, and the second is the Lawrence Berkeley National Laboratory Watershed Function Scientific Focus Area (SFA) in the East River watershed, near Crested Butte, Colorado. At the ERCZO, a novel vadose zone monitoring system has been installed in a 20 m thick, partially saturated, weathered shale hillslope, and preliminary data already indicate substantial CO2 flux generated many meters below the soil surface. At the SFA field site, an instrumented hillslope transect indicates a more complex multi-dimensional fluid and solute transport regime, which will serve as a key test of the calibrated models. Collectively, this project will advance understanding of the cycling of carbon belowground and in relation to transport pathways across the poorly constrained DVZ characteristic of primary water recharge areas. The key product of this work will be enhanced isotope simulation capabilities that are robust and publicly available for application across a broad diversity of systems.

58 GEOSCIENCES↗

Quantum Simulation of Molecular Dynamics Processes─A Benchmark Study Using a Classical Simulator and Present-Day Quantum Hardware

Here, we explore how the fundamental problems in quantum molecular dynamics can be modeled using classical simulators (emulators) of quantum computers and the actual quantum hardware available to us today. The list of problems we tackle includes propagation of a free wave packet, vibration of a harmonic oscillator, and tunneling through a barrier. Each of these problems starts with the initial wave packet setup. Although Qiskit provides a general method for initializing wave functions, in most cases it generates deep quantum circuits. While these circuits perform well on noiseless simulators, they suffer from excessive noise on quantum hardware. To overcome this issue, we designed a shallower quantum circuit for preparing a Gaussian-like initial wave packet, which improves the performance of real hardware. Next, quantum circuits are implemented to apply the kinetic and potential energy operators for the evolution of a wave function over time. The results of our modeling on classical emulators of quantum hardware agree perfectly with the results obtained using the traditional (classical) methods. This serves as a benchmark and demonstrates that the quantum algorithms and Qiskit codes we developed are accurate. However, the results obtained on the actual quantum hardware available today, such as IBM’s superconducting qubits and IonQ’s trapped ions, indicate large discrepancies due to hardware limitations. This work highlights both the potential and challenges of using quantum computers to solve fundamental quantum molecular dynamics problems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Results from an Aeromagnetic Survey to Detect Steel-Cased Wells at a Marcellus Shale Well Site in Washington County, Pennsylvania

Pennsylvania has a 150-year history of oil and gas production—the longest of any state—and this enduring activity has resulted in the drilling of more than 300,000 recorded wells. However, unknown wells likely exist because innumerable wells were drilled during Pennsylvania’s intense early oil and gas history when incomplete records were kept of well locations. There is concern that early wells are likely to be ineffectively sealed because there were no laws that required plugging when the wells were abandoned. Today, many undocumented and unplugged wells are thought to be in areas of emerging shale gas and shale oil development where open wellbores can provide a pathway for undesired upward migration of fluids and gas from hydraulically fractured reservoirs. Due to this concern, Pennsylvania regulators have asked operators to locate orphaned and abandoned wells within a 1,000-ft buffer of proposed new wells. The objective of this report is to demonstrate that high-resolution aeromagnetic surveys, historic air photos, and Light Detection and Ranging (LiDAR) imagery can be rapid and effective methods to reconnoiter large, forested areas of moderate terrain for the presence of abandoned wells. These well-finding methods were evaluated at a proposed Marcellus Shale gas drilling site in Washington County, Pennsylvania, where the methods collectively located 18 confirmed wells: 15 wells were identified from aeromagnetic surveys, two wells were identified from inspection of historical air photos, and one well was identified by evaluation of state-wide LiDAR imagery. Only six wells were previously known, and their locations, as recorded in Pennsylvania’s statewide oil and gas wells database (PA/IRIS/WIS), were often too inaccurate for the wells to be found in the dense underbrush. Twelve wells identified in this study were abandoned, unmarked, and undocumented. Aeromagnetic surveys locate wells by detecting the unique magnetic signature of vertical, steel well casing, which is depicted on magnetic maps as a “bull’s eye” type anomaly that is centered directly over the well. However, when wells were drilled and found to be sub-economic, their casing was sometimes pulled and salvaged for reuse. Such wellbores provide no magnetic response and go undetected if all casing was removed. Oftentimes attempts to retrieve well casing were not 100% successful. For example, historical records for one well in the study area indicate that the well was completed in 1902 as a dry hole and that, to the extent possible, the casing was pulled for reuse. However, a section of 10-in. diameter steel casing was not recovered and remains at an unknown depth in the wellbore. This well was easily detected by the aeromagnetic survey although only deep casing remained in the well. To mitigate for the likelihood that wellbores exist where most or all casing has been removed, this study augmented aeromagnetic data with historic air photos and digital terrain models generated from LiDAR datasets—both databases are publicly available at no cost for areas within Pennsylvania. These complementary methods located three wells where the aeromagnetic anomaly, although present, was subtle and overlooked. Together, these methods determined accurate locations for six known wells within the study area and located 12 previously unknown wells. Although it is not certain that these methods successfully located all wells in the study area, the application of these methods does represent a significant improvement over relying on existing databases for well locations. For the Appendix to the report, see: https://www.netl.doe.gov/energy-analysis/details?id=b46c417a-7c9e-4d25-b810-e6248b0217f4</p>

04 OIL SHALES AND TAR SANDS↗

Site velocities before and after the Loma Prieta and Gulf of Alaska earthquakes determined from VLBI

We use geodetic data from Very Long Baseline Interferometry (VLBI) to determine the pre- and postseismic velocities of two sites. We then place limits on variations in interseismic strain buildup. The 1987 and 1988 Gulf of Alaska earthquakes (each Ms = 7.6) broke the Pacific plate interior. During the earthquakes the Cape Yakataga site moved 78 mm toward southwest. During the 1989 Loma Prieta earthquake (Ms = 7.1) the Fort Ord site moved 48 mm toward north. Baselines (a) from Fairbanks to Cape Yakataga and (b) from Mojave to Fort Ord change at nearly the same rate before and after the earthquakes. Postseismic transients, which we determine from differences between post- and preseismic rates, are minor: at Cape Yakataga the transient is 3 +/- 4 mm in a postseismic interval of 23 months, and at Fort Ord the transient is 6 +/- 5 mm in 21 months. The slip beneath the Loma Prieta rupture needed to generate the Fort Ord transient is 0.22 +/- 0.19 m, one-tenth the coseismic slip (2 m). We analyze elastic lithosphere-viscous asthenosphere models to determine that the characteristic time describing exponential decay in deep fault slip is longer than 6 years. The VLBI measurements are consistent with uniform interseismic strain buildup. They disagree with fast postseismic rates caused by an asthenosphere with very low viscosity.

Argus, Donald F.↗

Using the Hottest Particles in the Universe to Probe Icy Solar System Worlds

We present results of our Phase 1 NIAC Study to determine the feasibility of developing a competitive, low cost, low power, low mass passive instrument to measure ice depth on outer planet ice moons, such as Europa, Ganymede, Callisto, and Enceladus. Indirect measurements indicate that liquid water oceans are likely present beneath the icy shells of such moons (see e.g.,the JPL press release "The Solar System and Beyond is Awash in Water"), which has important astrobiological implications. Determining the thickness of these ice shells is challenging given spacecraft SWaP (Size, Weight and Power) resources. The current approach uses a suite of instruments, including a high power, massive ice penetrating radar. The instrument under study, called PRIDE (Passive Radio Ice Depth Experiment) exploits a remarkable confluence between methods from the high energy particle physics and the search for extraterrestrial life within the solar system. PRIDE is a passive receiver of a naturally occurring radio frequency (RF) signal generated by interactions of deep penetrating Extremely High Energy (> 10^18 eV) cosmic ray neutrinos. It could measure ice thickness directly, and at a significant savings to spacecraft resources. At RF frequencies the transparency of modeled Europan ice is up to many km, so an RF sensor in orbit can observe neutrino interactions to great depths, and thereby probe the thickness of the ice layer.

Exploration↗

A Dataset of CFD Simulated Industrial Furnace Images for Conditional Automatic Generation with GANs

The steel industry is constantly looking for ways to automate processes and improve efficiency. A standard practice in industry is to simulate how complex systems will operate before they are actually used. Some complex systems, including steel industry processes such as blast furnaces, require complex physics-based simulations utilizing computational fluid dynamics (CFD). These CFD physics-based simulations are very accurate but can take significant time and computational resources to process, resulting in challenges for the implementation of the models in real-world operational environments. In recent years, deep learning (DL) has been considered as a substitute for these CFD models. DL models can be trained on validated CFD simulation data and then used for industrial process inference. Previous DL-based solutions have made great contributions for industrial automation but are currently missing the additional visualization component that CFD simulations also provide. In this paper, we propose a dataset for simple DL generative approaches that can help to address this issue. The dataset and methodology under development to approach this prediction are discussed in this work.

Calix, Ricardo↗

Neural network representations of multiphase Equations of State

Abstract Equations of State model relations between thermodynamic variables and are ubiquitous in scientific modelling, appearing in modern day applications ranging from Astrophysics to Climate Science. The three desired properties of a general Equation of State model are adherence to the Laws of Thermodynamics, incorporation of phase transitions, and multiscale accuracy. Analytic models that adhere to all three are hard to develop and cumbersome to work with, often resulting in sacrificing one of these elements for the sake of efficiency. In this work, two deep-learning methods are proposed that provably satisfy the first and second conditions on a large-enough region of thermodynamic variable space. The first is based on learning the generating function (thermodynamic potential) while the second is based on structure-preserving, symplectic neural networks, respectively allowing modifications near or on phase transition regions. They can be used either “from scratch” to learn a full Equation of State, or in conjunction with a pre-existing consistent model, functioning as a modification that better adheres to experimental data. We formulate the theory and provide several computational examples to justify both approaches, highlighting their advantages and shortcomings.

Science & Technology - Other Topics↗

Data imbalance in drug response prediction: multi-objective optimization approach in deep learning setting

Abstract Drug response prediction (DRP) methods tackle the complex task of associating the effectiveness of small molecules with the specific genetic makeup of the patient. Anti-cancer DRP is a particularly challenging task requiring costly experiments as underlying pathogenic mechanisms are broad and associated with multiple genomic pathways. The scientific community has exerted significant efforts to generate public drug screening datasets, giving a path to various machine learning models that attempt to reason over complex data space of small compounds and biological characteristics of tumors. However, the data depth is still lacking compared to application domains like computer vision or natural language processing domains, limiting current learning capabilities. To combat this issue and improves the generalizability of the DRP models, we are exploring strategies that explicitly address the imbalance in the DRP datasets. We reframe the problem as a multi-objective optimization across multiple drugs to maximize deep learning model performance. We implement this approach by constructing Multi-Objective Optimization Regularized by Loss Entropy loss function and plugging it into a Deep Learning model. We demonstrate the utility of proposed drug discovery methods and make suggestions for further potential application of the work to achieve desirable outcomes in the healthcare field.

Biochemistry & Molecular Biology↗

Microstructure Segmentation With Deep Learning Encoders Pre-Trained on a Large Microscopy Dataset

This study examined the improvement of microscopy segmentation intersection over union accuracy by transfer learning from a large dataset of microscopy images called MicroNet. Many neural network encoder architectures were trained on over 100,000 labeled microscopy images from 54 material classes. These pre-trained encoders were then embedded into multiple segmentation architectures including UNet and DeepLabV3+ to evaluate segmentation performance on created benchmark microscopy datasets. Compared to ImageNet pre-training, models pre-trained on MicroNet generalized better to out-of-distribution micrographs taken under different imaging and sample conditions and were more accurate with less training data. When training with only a single Ni-superalloy image, pre-training on MicroNet produced a 72.2% reduction in relative intersection over union error. These results suggest that transfer learning from large in-domain datasets generate models with learned feature representations that are more useful for downstream tasks and will likely improve any microscopy image analysis technique that can leverage pre-trained encoders.

machine learning↗