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NASA NTRS2017

NeMO-Net: The Neural Multi-Modal Observation and Training Network for Global Coral Reef Assessment

In the past decade, coral reefs worldwide have experienced unprecedented stresses due to climate change, ocean acidification, and anthropomorphic pressures, instigating massive bleaching and die-off of these fragile and diverse ecosystems. Furthermore, remote sensing of these shallow marine habitats is hindered by ocean wave distortion, refraction and optical attenuation, leading invariably to data products that are often of low resolution and signal-to-noise (SNR) ratio. However, recent advances in UAV and Fluid Lensing technology have allowed us to capture multispectral 3D imagery of these systems at sub-cm scales from above the water surface, giving us an unprecedented view of their growth and decay. Exploiting the fine-scaled features of these datasets, machine learning methods such as MAP, PCA, and SVM can not only accurately classify the living cover and morphology of these reef systems (below 8 percent error), but are also able to map the spectral space between airborne and satellite imagery, augmenting and improving the classification accuracy of previously low-resolution datasets. We are currently implementing NeMO-Net, the first open-source deep convolutional neural network (CNN) and interactive active learning and training software to accurately assess the present and past dynamics of coral reef ecosystems through determination of percent living cover and morphology. NeMO-Net will be built upon the QGIS platform to ingest UAV, airborne and satellite datasets from various sources and sensor capabilities, and through data-fusion determine the coral reef ecosystem makeup globally at unprecedented spatial and temporal scales. To achieve this, we will exploit virtual data augmentation, the use of semi-supervised learning, and active learning through a tablet platform allowing for users to manually train uncertain or difficult to classify datasets. The project will make use of Pythons extensive libraries for machine learning, as well as extending integration to GPU and High-End Computing Capability (HECC) on the Pleiades supercomputing cluster, located at NASA Ames. The project is being supported by NASAs Earth Science Technology Office (ESTO) Advanced Information Systems Technology (AIST-16) Program.

NeMO-Net↗

NASA NTRS2024

Enhancing Metal Additive Manufacturing Training with the Advanced Vision Language Model: A Pathway to Immersive Augmented Reality Training for Non-Experts

This paper introduces an innovative training system for the Renishaw AM400 metal printer, leveraging the synergy of the advanced Vision Language Model (VLM) with Augmented Reality (AR) within the Digital Twins (DT) framework. Aimed at overcoming the limitations of conventional training methods in metal additive manufacturing (AM), our system integrates AR to provide an immersive learning environment, enhancing the real-world experience with interactive digital overlays. The core of the system lies in its use of VLM, which, pre-trained on diverse datasets, excels in processing multi-modal data, thereby offering nuanced and contextually relevant guidance for trainees. Key experiments demonstrate the system’s effectiveness, particularly highlighting the usage of VLM as an Artificial Intelligence (AI) agent to integrate external tools like YOLO-v7 for valve state classification and CRAFT for control panel text recognition. This approach significantly improves recognition accuracy, operational understanding, and human–machine interaction, especially for non-expert users, making complex metal AM operations more accessible. The research not only showcases the potential of AR and VLM in industrial training but also sets a new standard for smart manufacturing practices, indicating broader applications in various industrial domains.

Metal additive manufacturing↗

DOE OSTI2024

Coincident learning for unsupervised anomaly detection of scientific instruments

Abstract Anomaly detection is an important task for complex scientific experiments and other complex systems (e.g. industrial facilities, manufacturing), where failures in a sub-system can lead to lost data, poor performance, or even damage to components. While scientific facilities generate a wealth of data, labeled anomalies may be rare (or even nonexistent), and expensive to acquire. Unsupervised approaches are therefore common and typically search for anomalies either by distance or density of examples in the input feature space (or some associated low-dimensional representation). This paper presents a novel approach called coincident learning for anomaly detection (CoAD), which is specifically designed for multi-modal tasks and identifies anomalies based on coincident behavior across two different slices of the feature space. We define an unsupervised metric, F ^ β , out of analogy to the supervised classification F β statistic. CoAD uses F ^ β to train an anomaly detection algorithm on unlabeled data , based on the expectation that anomalous behavior in one feature slice is coincident with anomalous behavior in the other. The method is illustrated using a synthetic outlier data set and a MNIST-based image data set, and is compared to prior state-of-the-art on two real-world tasks: a metal milling data set and our motivating task of identifying RF station anomalies in a particle accelerator.

43 PARTICLE ACCELERATORS↗

NASA NTRS2020

NeMO-Net – The Neural Multi-Modal Observation & Training Network for Global Coral Reef Assessment

We present NeMO-Net, the Srst open-source deep convolutional neural network (CNN) and interactive learning and training software aimed at assessing the present and past dynamics of coral reef ecosystems through habitat mapping into 10 biological and physical classes. Shallow marine systems, particularly coral reefs, are under significant pressures due to climate change, ocean acidification, and other anthropogenic pressures, leading to rapid, often devastating changes, in these fragile and diverse ecosystems. Historically, remote sensing of shallow marine habitats has been limited to meter-scale imagery due to the optical effects of ocean wave distortion, refraction, and optical attenuation. NeMO-Net combines 3D cm-scale distortion-free imagery captured using NASA FluidCam and Fluid lensing remote sensing technology with low resolution airborne and spaceborne datasets of varying spatial resolutions, spectral spaces, calibrations, and temporal cadence in a supercomputer-based machine learning framework. NeMO-Net augments and improves the benthic habitat classification accuracy of low-resolution datasets across large geographic ad temporal scales using high-resolution training data from FluidCam.NeMO-Net uses fully convolutional networks based upon ResNet and ReSneNet to perform semantic segmentation of remote sensing imagery of shallow marine systems captured by drones, aircraft, and satellites, including WorldView and Sentinel. Deep Laplacian Pyramid Super-Resolution Networks (LapSRN) alongside Domain Adversarial Neural Networks (DANNs) are used to reconstruct high resolution information from low resolution imagery, and to recognize domain-invariant features across datasets from multiple platforms to achieve high classification accuracies, overcoming inter-sensor spatial, spectral and temporal variations.Finally, we share our online active learning and citizen science platform, which allows users to provide interactive training data for NeMO-Net in 2D and 3D, integrated within a deep learning framework. We present results from the PaciSc Islands including Fiji, Guam and Peros Banhos 1 1 2 1 3 1 where 24-class classification accuracy exceeds 91%.

Chirayath, Ved↗

NASA NTRS2018

A 3D Citizen Science Video Game for NeMO-Net, the NASA Neural Multi-Modal Observation and Training Network for Global Coral Reef Assessment

NeMO-Net, the NASA neural multi-modal observation and training network for global coral reef assessment, is an open-source deep convolutional neural network aimed at accurately assessing the present and past dynamics of coral reef ecosystems through determination of percent living cover and morphology. We present here the active learning component of the project, which consists of an interactive video game prototype for tablet and mobile devices where players are able to intuitively label morphology classifications over mm-scale 3D coral reef imagery. Active learning applications present a novel methodology for engaging the public while efficiently providing large-scale training and test data for increasingly complex and data-intensive machine learning algorithms. NeMO-Net trains players on domain-specific knowledge through interactive tutorials and periodically checks players' input against pre-classified coral imagery to gauge their accuracy and utilize in-game mechanics to provide personalized classification training. Players can rate the classifications of other players, unlock rewards and join a global community as they explore and classify coral reefs and other shallow marine environments.

Citizen Science↗

DOE OSTI2024

Machine-Learning-Based Mapping and Modeling of Solar Energy with Ultra-High Spatiotemporal Granularity

Despite the rapid growth of solar energy, we still lack a dynamic, high-fidelity database that tracks the spatiotemporal variations of solar PVs and their associated infrastructures across different places at a spatially resolved scale. The absence of such data presents a barrier to various applications such as solar PV growth projection, solar energy integration, solar incentive design, and climate risk assessment. In this project, we aim to bridge this gap by developing AI-based algorithms to extract granular information about solar PV installations and their associated infrastructures (i.e., distribution grids) from widely available unstructured data like remote sensing images and street views. As a result, we have built the Solar Energy Atlas, a fine-grained, large-scale geospatial overlay of distributed solar PVs and distribution grids. On top of it, we have advanced the understanding of solar adoption and distribution grid vulnerability to climate-induced extremes. Our major contributions can be summarized as follow: (1) By developing new AI algorithms, we have built the most comprehensive solar PV spatiotemporal database covering the entire US. This is the first time we obtained the exact GPS locations, size, subtype, and installation year information for rooftop solar PVs across the US. This database can be used for solar PV growth projection, solar energy integration, solar energy policy analysis and design, and spatially-resolved climate risk assessment. (2) Leveraging this database, we have uncovered the socioeconomic driving factors that are correlated with earlier onset of solar adoption and higher saturated adoption levels. We have identified the heterogeneity in the effects of different types of financial incentives on solar adoption and provided implications for tailoring incentive design based on local income levels to promote equitable solar adoption. (3) We have developed a distribution grid GIS mapping algorithm which can obtain granular geospatial and topology information about distribution grids using multi-modal open data, reducing the dependency on hard-to-obtain smart meter data of conventional approaches. It shows effectiveness in both the U.S. and Sub-Saharan Africa. Using this algorithm, we have uncovered the non-uniform vulnerability of distribution grids to wildfires in California in the aspects of undergrounding protection and Distributed Energy Resources (DER) preparedness. This has provided important implications for improving the affordability and equity of grid adaptation approaches. (3) We have made our produced database publicly available and provided user-friendly interface to enable various stakeholders and the general public to interact with the data. We have also integrated the produced data into the Data Commons platform to enable the public to access the data and correlate it with other location-specific characteristics simply using natural language as queries. The impact of our project is three-fold: (1) New algorithms for mapping solar PVs and distribution grids across space and time, which are open source to facilitate researchers and industry; (2) New databases of solar PVs and distribution grids that have been made publicly available for engineering, social, and policy applications; (3) New understandings and actionable insights on the potential approaches to promoting solar adoption and reducing energy infrastructure vulnerabilities. In this report, we start by discussing the project background and motivation (section 5), followed by the overview of project objectives (section 6). Results and discussion for each task are presented in section 7. Significant accomplishments are summarized in section 8. This report will be concluded by discussing the paths forwards (section 9), products (section 10), and team roles (section 11).

14 SOLAR ENERGY↗

DOE OSTI2023

Machine Learning Enabled Sensor Fusion for In-Situ Defect Detection in Laser Powder Bed Fusion

Laser Powder Bed Fusion (L-PBF) Additive Manufacturing (AM) is among the metal 3D printing technologies most broadly adopted by the manufacturing industry. The current industry qualification paradigm for critical-application L-PBF parts relies heavily on expensive non-destructive inspection techniques such as X-Ray Computed Tomography (XCT), which significantly limits the use-cases of L-PBF. In situ monitoring of the process promises a less expensive alternative to ex situ testing, but existing sensor technologies and data analysis techniques struggle to detect sub-surface flaws (e.g., porosity and cracking) on production-scale L-PBF printers. RTX Technologies Research Center (RTRC) has licensed ORNL’s Peregrine software package – a printer- and camera-agnostic data analytics tool designed specifically for detecting process anomalies using in situ data collected during powder bed printing. The goal of this project was to feed temporally rich, multi-modal sensor data, including visible light, integrated near infrared (NIR), and spatially mapped co-axial melt pool thermal emission data into Peregrine to enable detection of subsurface flaws. XCT data was used as ground truth training data to allow Peregrine’s deep learning algorithms to recognize anomalies in these complex data streams in both test artifacts and industrially relevant geometries. Completion of this program has seen the successful implementation of multi-modal, multi-layer sensor data footprints for training of machine learning models in Peregrine. Flaws detected in XCT data have been successfully detected directly from this in situ data footprint, and initial analyses of the in situ probability-of-detection has been conducted, showing performance levels commensurate with traditional non-destructive evaluation (NDE) methods. The in situ monitoring methodology was then applied to an industrially relevant component that was using post-build NDE, highlighting the utility of the proposed method for hard-to-inspect AM components. As a direct result of this program, two journal manuscripts [1], [2] have been published in Additive Manufacturing, with additional manuscripts planned following program completion.

36 MATERIALS SCIENCE↗

NASA NTRS2018

NASA NeMO-Net

We present preliminary results from NASA NeMO-Net, the first neural multi-modal observation and training network for global coral reef assessment. NeMO-Net is an open-source deep convolutional neural network (CNN) and interactive active learning training software in development which will assess the present and past dynamics of coral reef ecosystems. NeMO-Net exploits active learning and data fusion of mm-scale remotely sensed 3D images of coral reefs captured using fluid lensing with the NASA FluidCam instrument, presently the highest-resolution remote sensing benthic imaging technology capable of removing ocean wave distortion, as well as hyperspectral airborne remote sensing data from the ongoing NASA CORAL mission and lower-resolution satellite data to determine coral reef ecosystem makeup globally at unprecedented spatial and temporal scales. Aquatic ecosystems, particularly coral reefs, remain quantitatively misrepresented by low- resolution remote sensing as a result of refractive distortion from ocean waves, optical attenuation, and remoteness. Machine learning classification of coral reefs using FluidCam mm-scale 3D data show that present satellite and airborne remote sensing techniques poorly characterize coral reef percent living cover, morphology type, and species breakdown at the mm, cm, and meter scales. Indeed, current global assessments of coral reef cover and morphology classification based on km-scale satellite data alone can suffer from segmentation errors greater than 40%, capable of change detection only on yearly temporal scales and decameter spatial scales, significantly hindering our understanding of patterns and processes in marine biodiversity at a time when these ecosystems are experiencing unprecedented anthropogenic pressures, ocean acidification, and sea surface temperature rise. NeMO-Net leverages our augmented machine learning algorithm that demonstrates data fusion of regional FluidCam (mm, cm-scale) airborne remote sensing with global low-resolution (m, km-scale) airborne and spaceborne imagery to reduce classification errors up to 80% over regional scales. Such technologies can substantially enhance our ability to assess coral reef ecosystems dynamics.

NASA↗

NASA NTRS2018

NeMO-Net & Fluid Lensing: The Neural Multi-Modal Observation & Training Network for Global Coral Reef Assessment Using Fluid Lensing Augmentation of NASA EOS Data

We present preliminary results from NASA NeMO-Net, the first neural multi-modal observation and training network for global coral reef assessment. NeMO-Net is an open-source deep convolutional neural network (CNN) and interactive active learning training software in development which will assess the present and past dynamics of coral reef ecosystems. NeMO-Net exploits active learning and data fusion of mm-scale remotely sensed 3D images of coral reefs captured using fluid lensing with the NASA FluidCam instrument, presently the highest-resolution remote sensing benthic imaging technology capable of removing ocean wave distortion, as well as hyperspectral airborne remote sensing data from the ongoing NASA CORAL mission and lower-resolution satellite data to determine coral reef ecosystem makeup globally at unprecedented spatial and temporal scales. Aquatic ecosystems, particularly coral reefs, remain quantitatively misrepresented by low-resolution remote sensing as a result of refractive distortion from ocean waves, optical attenuation, and remoteness. Machine learning classification of coral reefs using FluidCam mm-scale 3D data show that present satellite and airborne remote sensing techniques poorly characterize coral reef percent living cover, morphology type, and species breakdown at the mm, cm, and meter scales. Indeed, current global assessments of coral reef cover and morphology classification based on km-scale satellite data alone can suffer from segmentation errors greater than 40%, capable of change detection only on yearly temporal scales and decameter spatial scales, significantly hindering our understanding of patterns and processes in marine biodiversity at a time when these ecosystems are experiencing unprecedented anthropogenic pressures, ocean acidification, and sea surface temperature rise. NeMO-Net leverages our augmented machine learning algorithm that demonstrates data fusion of regional FluidCam (mm, cm-scale) airborne remote sensing with global low-resolution (m, km-scale) airborne and spaceborne imagery to reduce classification errors up to 80% over regional scales. Such technologies can substantially enhance our ability to assess coral reef ecosystems dynamics.

satellite data↗

DOE OSTI2024

Rapid detection of rare events from in situ X-ray diffraction data using machine learning

High-energy X-ray diffraction methods can non-destructively map the 3D microstructure and associated attributes of metallic polycrystalline engineering materials in their bulk form. These methods are often combined with external stimuli such as thermo-mechanical loading to take snapshots of the evolving microstructure and attributes over time. However, the extreme data volumes and the high costs of traditional data acquisition and reduction approaches pose a barrier to quickly extracting actionable insights and improving the temporal resolution of these snapshots. This article presents a fully automated technique capable of rapidly detecting the onset of plasticity in high-energy X-ray microscopy data. The technique is computationally faster by at least 50 times than the traditional approaches and works for data sets that are up to nine times sparser than a full data set. This new technique leverages self-supervised image representation learning and clustering to transform massive data sets into compact, semantic-rich representations of visually salient characteristics ( e.g. peak shapes). These characteristics can rapidly indicate anomalous events, such as changes in diffraction peak shapes. It is anticipated that this technique will provide just-in-time actionable information to drive smarter experiments that effectively deploy multi-modal X-ray diffraction methods spanning many decades of length scales.

Zheng, Weijian↗

DOE OSTI2025

Unveiling the Hidden Evolution of Crystal Defects and Disorder in Energy Materials

Control of point defects and disorder in functional thin films and 2D materials is critical to realizing their full potential in applications ranging from energy storage to advanced electronics. However, these phenomena are often poorly understood, difficult to characterize, and challenging to direct with precision. This presentation explores emerging multi-modal computer vision to decipher and predict order in materials across multiple length scales in the electron microscope, from the atomic to the nanoscale. By fusing data from diverse sources, these powerful models provide unprecedented insights into materials' lifecycles, enabling the control of defects and their associated properties at a fundamental level. This capability promises to transform materials design and accelerate the development of next-generation technologies.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Multi-modal characterization and simulation of human epileptic circuitry

Temporal lobe epilepsy is the fourth most common neurological disorder, with about 40% of patients not responding to pharmacological treatment. Increased cellular loss is linked to disease severity and pathological phenotypes such as heightened seizure propensity. While the hippocampus is the target of therapeutic interventions, the impact of the disease at the cellular level remains unclear. Here, we show that hippocampal granule cells change with disease progression as measured in living, resected hippocampal tissue excised from patients with epilepsy. We show that granule cells increase excitability and shorten response latency while also enlarging in cellular volume and spine density. Single-nucleus RNA sequencing combined with simulations ascribes the changes to three conductances: BK, Cav2.2, and Kir2.1. In a network model, we show that these changes related to disease progression bring the circuit into a more excitable state, while reversing them produces a less excitable, “early-disease-like” state.

60 APPLIED LIFE SCIENCES↗

NASA NTRSDate not supplied

Earth Independent Medical Operations (EIMO) Datascope: Challenges and Potential Solutions

Data flows and storage/retrieval capacity are severely constrained during missions in space and challenges will become even greater during exploration class missions. There is a need for an artificial intelligence (AI)-based clinical decision support system (CDSS) to monitor and analyze data to provide real-time consultative support for crew medical officer (CMO) decision-making. EIMO is defined as the gradual transition of medical care and decision making from terrestrial to space-based assets, enabling support of astronaut health and performance and reducing overall mission risk. While a hallmark of this paradigm shift from low-earth orbit is that on-board care will increasingly become the responsibility of the astronauts for primary management and decision making, terrestrial assets will continue to be paramount in pre-mission screening and planning, as well as prevention, health maintenance and long-term care contingencies. New capabilities and systems that enable progressively more robust and resilient systems and crews will be necessary to reduce risk and increase probability of deep space exploration mission success. An aspiration for EIMO is to develop AI-enhanced solutions for analysis of crew health & performance data and to facilitate clinical decision support for autonomous medical operations. A “system of systems” approach is envisioned whereby EIMO will deploy AI-supported natural language processing and machine learning (ML) techniques to utilize embedded reference databases and real-time data streams [input vectors] from multiple data sources. Constituent input vectors may include environmental controls, countermeasures data, behavioral data, physiologic wearables, point-of-care laboratory tests, personalized medical records, inventory trade space risk assessments, COTS medical databases, and ground support inputs. An ideal AI capability would possess trained fusion algorithms to cross reference input vectors with medical ‘knowledge’ [cultivated database] to stratify relevant data streams for predictive and actionable capabilities. In addition, EIMO will feature mobility, in that it can be accessed and can push/pull data within and between multiple vehicles/habitats. Large amounts and variable sources of data can be leveraged to diagnose, inform treatment strategies, and potentially predict medical events and performance decrements. Inclusion of advanced training tools using extended reality will enable increasingly autonomous medical care to aid a CMO when ground support is unavailable or time-delayed beyond required action window, e.g., emergent medical situations. EIMO CDSS would require very large datasets to train pre-flight and significant amounts of data are needed to support ML via in-flight CDSS operations. An additional challenge will be to find sufficient data to train a model relevant to astronaut demographics. The rapid, accelerating evolution of this field creates a propitious solution space to leverage multi-modal AI through public-private partnership(s). The status of multi-modal AI systems today would preclude their use for long duration missions as they remain unreliable and are subject to “digital hallucinations” and other errors that could pose operational risk. A federated labs structure is being considered to test and optimize data flow from the multiple input vectors leading to field testing in suitable ground/flight analogs. Critical to the success of an EIMO CDSS will be integration and interoperability and success will be defined by a system that can serve as an in-flight medical consult for the CMO providing critical support during medical contingencies. Benefits to terrestrial medicine may be significant as an outflow of the EIMO medical system, particularly for remote areas and communities lacking significant infrastructure, personnel and resources.

J Lemery↗

NASA NTRS2024

Earth Independent Medical Operations (EIMO) Datascope: Challenges and Potential Solutions

Medical Operations↗

DOE OSTI2026

Multi-modal dynamic radiography using short-pulse laser-generated probe beams

Radiography is an important tool for the interrogation of dynamic experiments in the fields of dynamic properties of materials, and in condensed matter, high explosive, and high-energy-density physics. Multi-modal radiography advances the hypothesis that combining the information delivered by multiple radiographic modalities can lead to more constrained (improved) “reconstruction” of the scene than can be obtained from a single probe. We identify four modalities: multi-probe, time sequence, multi-view, and multi-messenger. Multi-probe radiography is a promising candidate for a next-generation dynamic radiographic facility. High-energy X-rays are the most frequently used probe for dynamic radiography, although recent developments show the utility of proton (pRad), electron (eRad), and neutron probe beams. Because each probing species interacts with material in the radiographic scene through quantitatively different mechanisms, each returns independent information about the scene, which can add extra constraints to the reconstruction process. How to conduct detailed, quantitative “co-analysis” of multiple data streams remains an area of active research. Multi-beam, short-pulse, laser-generated probes offer sufficient dose, an appropriate spectrum, and appropriate spatio-temporal resolution to produce high-quality dynamic radiographs. This paper reports on technology development to advance the state of the art of multi-modal/multi-probe radiography and the pursuit of both deterministic and inferential (AI/ML assisted) co-analysis methodologies to produce more constrained reconstructions from multi-modal data.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Object detection with deep learning for rare event search in the GADGET II TPC

In the pursuit of identifying rare two-particle events within the GADGET II Time Projection Chamber (TPC), this paper presents a comprehensive approach for leveraging Convolutional Neural Networks (CNNs) and various data processing methods. To address the inherent complexities of 3D TPC track reconstructions, the data is expressed in 2D projections and 1D quantities. This approach capitalizes on the diverse data modalities of the TPC, allowing for the efficient representation of the distinct features of the 3D events, with no loss in topology uniqueness. Additionally, it leverages the computational efficiency of 2D CNNs and benefits from the extensive availability of pre-trained models. Given the scarcity of real training data for the rare events of interest, simulated events are used to train the models to detect real events. To account for potential distribution shifts when predominantly depending on simulations, significant perturbations are embedded within the simulations. This produces a broad parameter space that works to account for potential physics parameter and detector response variations and uncertainties. These parameter-varied simulations are used to train sensitive 2D CNN object detectors. When combined with 1D histogram peak detection algorithms, this multi-modal detection framework is highly adept at identifying rare, two-particle events in data taken during experiment 21072 at the Facility for Rare Isotope Beams (FRIB), demonstrating a 100% recall for events of interest. Here, we present the methods and outcomes of our investigation and discuss the potential future applications of these techniques.

Convolutional neural network↗

DOE OSTI2026

Ripening of Rh Nanoparticle Catalysts in Reverse Water–Gas Shift via a Data-Driven Model Combining Physics, Theory, and Experiment

Degradation via sintering is an ongoing challenge that impedes the broad commercial success of supported metallic nanoparticle catalysts. To mitigate degradation via informed catalyst design and process operations, here we aim to disambiguate the underlying mechanisms of sintering by combining theory and experiment in a quantitative framework. While mechanistic sintering models exist, they only model a single sintering pathway, even though multiple sintering mechanisms can occur simultaneously or dominate at different stages of the process. Data-driven machine learning models have emerged as a means to represent complex processes through data regression. However, machine learning models have very large data needs and lack mechanistic insights due to their black-box encoding. To develop an interpretive model of catalyst degradation via sintering, we constructed a hybrid model combining mechanistic “physics-based” models and data-driven methods to obtain both reliable predictions and mechanistic insights regarding experimentally observed sintering phenomena. Focusing on nanoparticle sintering in the Rh–TiO 2 catalyst for the reverse water–gas shift (RWGS) reaction, the hybrid model couples a mechanistic term for Ostwald ripening with energy values calculated via density functional theory (DFT) with a parametric, data-driven discrepancy function term for unmodeled mechanisms. The hybrid model is trained using Bayesian inference with data collected from small-angle X-ray scattering (SAXS) in situ experiments wherein average nanoparticle diameter versus time was measured at three relevant operating temperatures. The calibrated hybrid model results show that an Ostwald ripening-only model parameterized with fixed DFT energies does not fully capture the time and temperature dependence of the SAXS-observed sintering kinetics, and that an additional functional contribution, or DFT energy calibration, is required to reconcile simulation and experiment. Analysis of the hybrid-model error confirms that the hybrid model outperforms both the purely mechanistic and purely data-driven alternatives in terms of expected predictive accuracy for time-evolving average particle sizes. Furthermore, the results support the hypothesis that the Ostwald ripening mechanism is less important for explaining the sintering phenomena as operating temperature increases under an assumed fixed DFT parameterization. This could be explained in one of two ways: either latent, unmodeled sintering mechanisms dominate at higher temperatures, or the DFT uncertainty increases with temperature. The proposed modeling approach directly links theory to experiments and simulations via a statistical hybrid modeling framework and can be extended to other catalytic systems to improve predictive models and mechanistic understanding.

Bayesian hybrid modeling↗

DOE OSTI2023

Iterative multi-task learning and inference from seismic images

Seismic interpretation aims to extract quantitative and interpretable attributes from a seismic image produced using some migration method to inform characteristics of a subsurface reservoir or target of interest. Current paradigms for computing seismic attributes mostly rely on single-task algorithms. We develop an iterative, multi-task machine learning method to learn and infer multiple attributes from a seismic image. This method is composed of two stages: a multi-task inference stage and a multi-modal, multi-task refinement stage. The basic mechanism of this method is that we train a multi-task inference neural network (NN) to estimate a set of attributes, including a relative geological time (RGT), a denoised higher-resolution (DHR) seismic image, and multiple fault attributes (including probability, dip, and strike), from a low-resolution, noisy seismic image; then we input the inferred attributes to a multi-task refinement NN to enhance the raw inference results iteratively. The two multi-task NNs are trained separately based on synthetic seismic images and associated attributes generated by a geological modeling algorithm. The software we intend to release is a PyTorch implementation of this multi-task learning method for both 2D and 3D cases along with scripts to run the training/validation. The algorithm and software can be a useful tool for automatic seismic interpretation.

Gao, Kai↗