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Development of Machine Learning Algorithms to Segment and Study Images of Astromaterial Samples

Introduction: Micrometer-scale chemical analyses of chondritic meteorites and mission-returned asteroid samples can reveal details of the physical and chemical processes operating in the early solar system, including processes that gave rise to planets, moons, and minor bodies. These primitive astromaterials are comprised of chondrules, calcium- and aluminum-rich inclusions (CAI), and many other silicates, oxides, metals, sulfides, and fine-grained materials. The chemical and mineralogical complexity of these samples, vast populations of different components, and heterogeneity across mm to km scales, all limit our understanding of the origin and evolution of these materials. Here, we describe recent efforts to use machine learning techniques to automate the segmentation of chemical maps of chondritic meteorites, designed to aid studies of asteroid samples returned by spacecraft. By automating the task of segmentation it will become possible to rapidly analyze and interpret the sizes, shapes, mineralogy, chemistry, and other properties of every chondrule, calcium- and aluminum-rich inclusion (CAI) and other clast within and between asteroid samples. Sample return missions significantly accelerate and heighten the need to develop such new data analysis techniques, and associated data repositories. Techniques: Neural networks require abundant training data, i.e. images which have been segmented by a human user. We have manually segmented data available from previous petrologic and chemical work at NASA Johnson Space Center and the American Museum of Natural History [1-4]. These data were derived from energy- and wavelength-dispersive X-ray spectroscopy (EDS, WDS) mapping of samples from many chondrite groups. The Deeplabv3+ [5] neural network architecture was trained on human-labeled masks and used to create machine-labeled masks. Several different algorithms were investigated, with inputs ranging from common RGB image formats through to hyperspectral datasets, with raw data comprising greyscale maps of Mg, Ca, and Al, with or without Si, Fe, Ti for both EDS and WDS data, and extending to other elements in EDS only. Each greyscale image was paired with a binary mask for each labelled particle type. Results: The trained algorithms can segment (Fig 1), classify, and measure the dimensions of thousands of particles in chemical maps of a standard 1-inch round petrographic section in seconds to minutes, rather than many hours needed by a human. Accuracy of the algorithms varied from chondrite to chondrite and across particle types. Further results and details of the algorithms will be presented at the workshop. Future directions: Machine learning has the potential to revolutionize our understanding of complex particle populations contained within primitive astromaterial, with segmentation being a critical first step. Example applications include better understanding of particle transport, nebular reservoirs, parent body accretion, and a deeper understanding of the relationships between particle populations and bulk rock elemental and isotopic compositions. In addition to benefits that machine learning can bring to individual researchers, building a community data repository of thousands to millions of particles across hundreds of samples will open up many other possibilities. For example, with a large enough dataset it will be possible to search for exceptionally closely matching particles across disparate samples. Such a capability would enable a single CAI from OSIRISREx or Hayabusa/II samples to be matched to chondritic CAIs that exhibit near-identical size, texture, and mineralogy, down to the level of similar core phenocrysts, zonation, and rim sequences. Such comparative analyses will help to disentangle precursor chemistry, chronology, gas/dust reservoirs during heating, and accretion. Such an endeavor would be impossible without machine learning and a large community data repository of astromaterial chemical/mineralogic maps.

Machine Learning

Validation of TRMM Satellite Rainfall Products Over Oklahoma for a Three Year Period (1998-2000)

This study evaluates the level 2 and level 3 rainfall products from the Tropical Rainfall Measuring Mission gridded distribution of 118 high resolution tipping buckets from the Oklahoma Mesonet. The Tropical Rainfall Measuring Mission, a joint satellite mission between NASA and the National Space Development Agency (NASDA) of Japan, was designed to estimate global precipitation between 40 S and 40 N latitude. The TRMM satellite, consisting of two main precipitation sensors, a passive microwave (TMI) and precipitation radar (PR) sensors, was launched in 1997. Although the great advantage of TRMM has been its ability to sample precipitation globally over the tropical oceans in places where ground sensors do not exist, regional points over land still offer the best opportunity for validating these rain estimates. For this study, the gauge data was gridded at I x I degree resolution between 34 and 36 N and -95 and -100 W. The location of Oklahoma is somewhat unique, in that, it is located near the turning point for the satellite. This study investigates effects of temporal sampling on the satellite measurements and the resulting rainfall bias observed between space and ground based sensors. The first part of the study analyzes the monthly rainfall statistics of the 3AI2 (TMI), the 3A25 (PR) and the 31142 (combined sensors) with the rain gauges. It uses regression techniques and a computation of the probability density function (PDF) and cumulative probability density function (CDF) for each sensor to evaluate the effects of temporal sampling on the satellite products and the sufficiency of using two overpasses a day to estimate rainfall on a monthly scale. In further probing this issue, the study also looked at the direct coincidence of ground and satellite measurements by comparing instantaneous comparisons obtained from the level 2 orbital track data, e.g. 2A12, 2A25. Lastly, the effects of temporal sampling were further studied by sub-sampling the gauge data only at overpass times. This methodology provides a quantitative way of separately inferring the fraction of bias due to temporal sampling and the rainfall algorithm. In addition to showing the salient effects of temporal sampling, the study also revisits the historical problem of correlating point gauge estimates with area estimates, though, the problem is ameliorated by averaging and gridding the data to the area resolution scale of the satellite.

Fisher, Brad

A Polynomial-Time Classical Algorithm for Noisy Quantum Circuits

We provide a polynomial-time classical algorithm for noisy quantum circuits. The algorithm computes the expectation value of any observable for any circuit, with a small average error over input states drawn from an ensemble (e.g., the computational basis). Our approach is based upon the intuition that noise exponentially damps nonlocal correlations relative to local correlations. This enables one to classically simulate a noisy quantum circuit by keeping track of only the dynamics of local quantum information. Our algorithm also enables sampling from the output distribution of a circuit in quasipolynomial time, so long as the distribution anticoncentrates. A number of implications are discussed, including a fundamental limit on the efficacy of noise mitigation strategies: For constant noise rates, any quantum circuit for which error mitigation succeeds in polynomial-time on most input states can also be classically simulated in polynomial-time on most input states. Our algorithms scale exponentially in the inverse noise rate, which is fundamental and makes them impractical for current quantum devices.

decoherence

Convective Weather Forecast Quality Metrics for Air Traffic Management Decision-Making

Since numerical weather prediction models are unable to accurately forecast the severity and the location of the storm cells several hours into the future when compared with observation data, there has been a growing interest in probabilistic description of convective weather. The classical approach for generating uncertainty bounds consists of integrating the state equations and covariance propagation equations forward in time. This step is readily recognized as the process update step of the Kalman Filter algorithm. The second well known method, known as the Monte Carlo method, consists of generating output samples by driving the forecast algorithm with input samples selected from distributions. The statistical properties of the distributions of the output samples are then used for defining the uncertainty bounds of the output variables. This method is computationally expensive for a complex model compared to the covariance propagation method. The main advantage of the Monte Carlo method is that a complex non-linear model can be easily handled. Recently, a few different methods for probabilistic forecasting have appeared in the literature. A method for computing probability of convection in a region using forecast data is described in Ref. 5. Probability at a grid location is computed as the fraction of grid points, within a box of specified dimensions around the grid location, with forecast convection precipitation exceeding a specified threshold. The main limitation of this method is that the results are dependent on the chosen dimensions of the box. The examples presented Ref. 5 show that this process is equivalent to low-pass filtering of the forecast data with a finite support spatial filter. References 6 and 7 describe the technique for computing percentage coverage within a 92 x 92 square-kilometer box and assigning the value to the center 4 x 4 square-kilometer box. This technique is same as that described in Ref. 5. Characterizing the forecast, following the process described in Refs. 5 through 7, in terms of percentage coverage or confidence level is notionally sound compared to characterizing in terms of probabilities because the probability of the forecast being correct can only be determined using actual observations. References 5 through 7 only use the forecast data and not the observations. The method for computing the probability of detection, false alarm ratio and several forecast quality metrics (Skill Scores) using both the forecast and observation data are given in Ref. 2. This paper extends the statistical verification method in Ref. 2 to determine co-occurrence probabilities. The method consists of computing the probability that a severe weather cell (grid location) is detected in the observation data in the neighborhood of the severe weather cell in the forecast data. Probabilities of occurrence at the grid location and in its neighborhood with higher severity, and with lower severity in the observation data compared to that in the forecast data are examined. The method proposed in Refs. 5 through 7 is used for computing the probability that a certain number of cells in the neighborhood of severe weather cells in the forecast data are seen as severe weather cells in the observation data. Finally, the probability of existence of gaps in the observation data in the neighborhood of severe weather cells in forecast data is computed. Gaps are defined as openings between severe weather cells through which an aircraft can safely fly to its intended destination. The rest of the paper is organized as follows. Section II summarizes the statistical verification method described in Ref. 2. The extension of this method for computing the co-occurrence probabilities in discussed in Section HI. Numerical examples using NCWF forecast data and NCWD observation data are presented in Section III to elucidate the characteristics of the co-occurrence probabilities. This section also discusses the procedure for computing throbabilities that the severity of convection in the observation data will be higher or lower in the neighborhood of grid locations compared to that indicated at the grid locations in the forecast data. The probability of coverage of neighborhood grid cells is also described via examples in this section. Section IV discusses the gap detection algorithm and presents a numerical example to illustrate the method. The locations of the detected gaps in the observation data are used along with the locations of convective weather cells in the forecast data to determine the probability of existence of gaps in the neighborhood of these cells. Finally, the paper is concluded in Section V.

Chatterji, Gano B.

Assessing the Sampleability of Bennu’s Surface for the OSIRIS-REx Asteroid Sample Return Mission

NASA’s first asteroid sample return mission, OSIRIS-REx, collected a sample from the surface of near-Earth asteroid Bennu in October 2020 and will deliver it to Earth in September 2023. Selecting a sample collection site on Bennu’s surface was challenging due to the surprising lack of large ponded deposits of regolith particles exclusively fine enough (≤ 2 cm diameter) to be ingested by the spacecraft’s Touch-and-Go Sample Acquisition Mechanism (TAGSAM). Here we describe the Sampleability Map of Bennu, which was constructed to aid in the selection of candidate sampling sites and to estimate the probability of collecting sufficient sample. “Sampleability” is a numeric score that expresses the compatibility of a given area’s surface properties with the sampling mechanism. The algorithm that determines sampleability is a best fit functional form to an extensive suite of laboratory testing outcomes tracking the TAGSAM performance as a function of four observable properties of the target asteroid. The algorithm and testing were designed to measure and subsequently predict TAGSAM collection amounts as a function of the minimum particle size, maximum particle size, particle size frequency distribution, and the tilt of the TAGSAM head off the surface. The sampleability algorithm operated at two general scales, consistent with the resolution and coverage of data collected during the mission. The first scale was global and evaluated nearly the full surface. Due to Bennu’s unexpected boulder coverage and lack of ponded regolith deposits, the global sampleability efforts relied heavily on additional strategies to find and characterize regions of interest based on quantifying and avoiding areas heavily covered by material too large to be collected. The second scale was site-specific and used higher-resolution data to predict collected mass at a given contact location. The rigorous sampleability assessments gave the mission confidence to select the best possible sample collection site and directly enabled successful collection of hundreds of grams of material.

Asteroid exploration

Efficient Quantum Gibbs Samplers with Kubo–Martin–Schwinger Detailed Balance Condition

Lindblad dynamics and other open-system dynamics provide a promising path towards efficient Gibbs sampling on quantum computers. In these proposals, the Lindbladian is obtained via an algorithmic construction akin to designing an artificial thermostat in classical Monte Carlo or molecular dynamics methods, rather than being treated as an approximation to weakly coupled system-bath unitary dynamics. Recently, Chen, Kastoryano, and Gilyén (arXiv:2311.09207) introduced the first efficiently implementable Lindbladian satisfying the Kubo–Martin–Schwinger (KMS) detailed balance condition, which ensures that the Gibbs state is a fixed point of the dynamics and is applicable to non-commuting Hamiltonians. This Gibbs sampler uses a continuously parameterized set of jump operators, and the energy resolution required for implementing each jump operator depends only logarithmically on the precision and the mixing time. In this work, we build upon the structural characterization of KMS detailed balanced Lindbladians by Fagnola and Umanità, and develop a family of efficient quantum Gibbs samplers using a finite set of jump operators (the number can be as few as one), akin to the classical Markov chain-based sampling algorithm. Compared to the existing works, our quantum Gibbs samplers have a comparable quantum simulation cost but with greater design flexibility and a much simpler implementation and error analysis. Moreover, it encompasses the construction of Chen, Kastoryano, and Gilyén as a special instance.

97 MATHEMATICS AND COMPUTING

Protonation Dynamics of Confined Ethanol–Water Mixtures in H-ZSM-5 from Machine Learning-Driven Metadynamics

Zeolites are indispensable heterogeneous catalysts in industrial chemical processes, valued for their strong Brønsted acidity, well-defined microporous frameworks, and tunable pore structures. Their catalytic activity arises primarily from Brønsted acid sites (BAS), typically present as bridging hydroxyl groups (Si–OH–Al). Under aqueous reaction conditions, these protons interact dynamically with water and alcohol molecules, leading to complex solvation and protonation behavior within confined pores. In this study, we investigate the protonation equilibrium occurring between ethanol and water at the BAS of acidic zeolites under varying hydration levels, i.e., C2H5OH–(H2O)n, n=1–4. Local structure was analyzed through an adaptive-learning global optimization algorithm, while enhanced sampling molecular dynamics simulations with Well-Tempered Metadynamics (WMetaD) and machine learning interatomic potentials (MLPs) provide free-energy surfaces (FES) at variable hydration levels. The results reveal a strong dependence of proton localization on the degree of hydration. At low hydration (1 water molecule), the proton resides predominantly on ethanol; with 2 water molecules, it shifts toward water, and at higher hydration (3 or more water molecules), it becomes extensively delocalized over the water cluster. These findings underscore the critical role of solvation in modulating acid site behavior and suggest that a minimum of three water molecules is necessary to fully stabilize the proton on water within the zeolite framework. This solvation threshold has significant implications for catalytic processes, particularly in biomass conversion reactions where alcohol protonation is a key step in dehydration mechanisms.

machine learning

Heterostructural interface engineering for ultrawide-gap nitrides from first principles: Ta C / Al N and Ta C / Ga N rocksalt-wurtzite interfaces

Epitaxial lattice matching is an important condition for the formation of coherent interfaces with low defect densities. However, lattice-matched substrates with the same crystal structure as the active layer are often not available, suggesting opportunities for utilizing heterostructural interfaces. For example, at high Al contents that are interesting for ultrawide-gap applications in power electronics, Al x ⁢Ga 1-x ⁢N semiconductor alloys in the (0001) orientation of the wurtzite (wz) structure become lattice-matched to (111)-oriented rocksalt (rs) Ta⁢C substrates. To predict the expected interface atomic structures under different synthesis conditions, we perform high-throughput density-functional-theory calculations, using an algorithm for systematic sampling of the possible stacking sequences of the atomic layers on the in-plane hexagonal lattice. The approach considers octahedral, tetrahedral, and prismatic coordination motifs, and is generally applicable for the modeling of commensurate rs/wz heterostructural interfaces. Our results provide guidance for synthesis control of substrate-film bonding and the polarity of ultrawide-gap Al x⁢ Ga 1-x⁢ N alloys on Ta⁢C substrates.

36 MATERIALS SCIENCE

Application of finite-element method in the computation of temperature with emphasis on radiative exchanges.

Analyses pertaining to the solution of heat transfer problems in combined modes based on the finite-element method are presented. Two elements - a triangular element employing two spatial variables and a multi-faceted bar element employing one spatial variable - with nonlinear radiation on the boundaries are detailed. The radiative effects considered on the diffuse-gray surface elements include: (1) directional radiant fluxes from distant sources, (2) radiative exchanges including surfaces of prescribed temperatures, and (3) radiative exchanges including elements whose temperatures are not known a priori. The nonlinear part of the boundary condition is treated in two different ways: (1) a consistent linearization method, and (2) a direct energy distribution method. Applications of these elements together with solution algorithms to three sample problems exhibit solution capability and obtainable accuracy.

Lee, H.-P.

An improved algorithm for evaluating trellis phase codes

A method is described for evaluating the minimum distance parameters of trellis phase codes, including CPFSK, partial response FM, and more importantly, coded CPM (continuous phase modulation) schemes. The algorithm provides dramatically faster execution times and lesser memory requirements than previous algorithms. Results of sample calculations and timing comparisons are included.

Mulligan, M. G.

An improved algorithm for evaluating trellis phase codes

A method is described for evaluating the minimum distance parameters of trellis phase codes, including CPFSK, partial response FM, and more importantly, coded CPM (continuous phase modulation) schemes. The algorithm provides dramatically faster execution times and lesser memory requirements than previous algorithms. Results of sample calculations and timing comparisons are included.

Mulligan, M. G.

Stereo image visualization of numerically simulated turbulence

Stereo imaging techniques are used in the current study to analyze the results of a direct Navier-Stokes simulation of a turbulent boundary layer. Coherent structures embedded within the unsteady, highly three-dimensional turbulent flow fields are significantly enhanced through the use of stereo computer graphic renderings. In the paper, the geometrical foundations of two different methods for generating stereo images are reviewed. Sufficient detail is provided to enable readers to code stereo display algorithms from scratch. The effects of varying the geometric parameters of the stereo algorithm are demonstrated. Sample image pairs from animations of the turbulence numerical simulation are presented in color. Stereo imagery, especially when used with time-evolving data, provides new insight into the physical processes responsible for the generation an maintenance of turbulence within boundary layers.

Robinson, Stephen K.

State estimation for spacecraft power systems

A state estimator appropriate for spacecraft power systems is presented. Phasor voltage and current measurements are used to determine the system state. A weighted least squares algorithm with a multireference transmission cable model is used. Bad data are identified and resolved. Once the bad data have been identified, they are removed from the measurement set and the system state can be estimated from the remaining data. An observability analysis is performed on the remaining measurements to determine if the system state can be found from the reduced measurement set. An example of the algorithm for a sample spacecraft power system is presented.

Williamson, Susan H.

Discrete time learning control in nonlinear systems

In this paper digital learning control methods are developed primarily for use in single-input, single-output nonlinear dynamic systems. Conditions for convergence of the basic form of learning control based on integral control concepts are given, and shown to be satisfied by a large class of nonlinear problems. It is shown that it is not the gross nonlinearities of the differential equations that matter in the convergence, but rather the much smaller nonlinearities that can manifest themselves during the short time interval of one sample time. New algorithms are developed that eliminate restrictions on the size of the learning gain, and on knowledge of the appropriate sign of the learning gain, for convergence to zero error in tracking a feasible desired output trajectory. It is shown that one of the new algorithms can give guaranteed convergence in the presence of actuator saturation constraints, and indicate when the requested trajectory is beyond the actuator capabilities.

Longman, Richard W.

A self-learning rule base for command following in dynamical systems

In this paper, a self-learning Rule Base for command following in dynamical systems is presented. The learning is accomplished though reinforcement learning using an associative memory called SAM. The main advantage of SAM is that it is a function approximator with explicit storage of training samples. A learning algorithm patterned after the dynamic programming is proposed. Two artificially created, unstable dynamical systems are used for testing, and the Rule Base was used to generate a feedback control to improve the command following ability of the otherwise uncontrolled systems. The numerical results are very encouraging. The controlled systems exhibit a more stable behavior and a better capability to follow reference commands. The rules resulting from the reinforcement learning are explicitly stored and they can be modified or augmented by human experts. Due to overlapping storage scheme of SAM, the stored rules are similar to fuzzy rules.

Tsai, Wei K.

Two MODIS Aerosol Products Over Ocean on the Terra and Aqua CERES SSF Datasets

Over ocean, two aerosol products are reported on the Terra and Aqua CERES SSFs. Both are derived from MODIS, but using different sampling and aerosol algorithms. This study briefly summarizes these products, and compares using 2 weeks of global Terra data from 15-21 December 2000, and 1-7 June 2001.

Ignatov, Alexander