Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “learning algorithms”

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.

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

At least 1,423 records · Page 79
All sourcesNASA NTRSDOE OSTI
NASA NTRS2022

Developing Data-Driven Artificial Neural Network for A High Throughput Retrieval of Aerosol Optical Depth and Surface Temperature of Mars

In this work, we aim to developartificial neural network(ANN)techniquesto reproduce the retrieval results ofphysical quantities from spacecraft observations of solar system bodiesusing radiative transfer methods. The particular application here is the retrieval of dust optical depth, water-ice optical depth, and surface temperatureonMarsusingdaytime observationsobtained by the Thermal Emission Spectrometer (TES) onboard the Mars Global Surveyor.Compared against the results obtained from traditional radiative transfer retrieval techniques, our ANN successfully recoveredthe three quantitiesusingdaytime observations. The principal advantage of thesemachine learning(ML) algorithms istheir complete automation and highthroughput. Therefore, the algorithms presented here would be useful for very large datasets andwould make practical the sampling of many different approximations or boundary conditions related to a given observation dataset and retrieval problem.

Rafael Moreno↗
NASA NTRS2022

A Robust Machine Learning Schema for Developing, Maintaining, and Disseminating Machine Learning Models

Recent advances in the development of machine learning (ML) algorithms have enabled the creation of predictive models that can improve decision making, decrease computational cost, and improve efficiency in a variety of fields. As an organization begins to develop and implement such models, the data used in the training, validation, and testing of ML models, the model parameters, and the use cases or limitations of the models must be properly stored to ensure models are both fully traceable and used correctly. In the context of predicting material behavior, advances in computationally intense, physics-based modeling of material behavior at various length scales and the emergence of Integrated Computational Materials Engineering (ICME) have driven the need for developing data-driven surrogate models of the physics-based simulation tools using ML techniques. Surrogate model development allows for accurate material behavior prediction at a fraction of the cost of its physics-based counterpart, allowing for multiscale simulations of real-world applications, further enabling the ability to design fit-for-purpose materials for a reasonable computational investment. However, training such models requires extensive data, and thus, effective data management is necessary to reach the full potential that ML can offer to material design and ICME. This paper proposes a generalized, robust schema that allows organizations to store both real (experimental) and virtual (simulation) data used to train ML models and the defining model parameters and architectures within the Granta MI Platform. The developed schema allows for various types of data inputs and outputs, including single point values, time-series data, and images that can be used in the prediction of material behavior, while following outlined best practices for effective data management. An effective schema for ML data and models can help prevent the recreation of virtual/real training data and surrogate models, help reduce the time to create new models similar to existing ones by offering a starting point in the hyperparameter determination stages, minimize resources devoted to verification and validation (V&V) and certification of models, and ensure that data and surrogate models are not misused due to full traceability of both the data and ML model. It also allows organizations access to models that have already been developed, such that they can be used in the design of new materials, enabling the overall goals of ICME.

Brandon L. Hearley↗
NASA NTRS2022

Assessing Several Non-Traditional Data Sources for Value in Aviation Safety

The NASA System-Wide Safety (SWS) project and its predecessor projects have been developing Machine Learning (ML) algorithms for commercial aviation safety for many years. These algorithms have been applied to Flight Operations Quality Assurance (FOQA); radar track data (e.g., Threaded Track); and safety reports, including Aviation Safety Reporting System (ASRS) and Aviation Safety Action Plan (ASAP). SWS is working with partners to get access to other data that air carriers provide, such as maintenance data, and has been assisting carriers in working with other data, such as Line Operations Safety Audit (LOSA) data, using manual methods. However, the project has discussed whether there are other data that are not traditionally used in aviation safety analysis that may be useful. This paper discusses four sets of data and models that are not traditionally used in aviation safety but that have shown promise for such use. In the future, we plan to incorporate such data into ML algorithms to use with data that we have used before and determine the additional benefit that is actually achieved under different contexts from the inclusion of these non-traditional data sources.

Nikunj C. Oza↗
NASA NTRSDate not supplied

INSPiRE – An Approach to Mission Quality Management using Network Slicing for Space Applications

Managing traffic between the Earth-Moon and Earth-Mars is a complex process requiring significant investment in resources and expertise at NASA. INSPiRE improves the performance of space networks by enabling a dynamic re-configuration process that works for any mixed topology over a heterogeneous and multi-vendor network. To achieve the desired functionality, INSPiRE incorporates a set of algorithms, machine learning processes, and policy inference to handle unpredictable, disruptive events. INSPiRE draws parallels from the current notion of the 3GPP (5G and beyond) Network Slicing approach, where the same physical network divides into several virtual networks, and for each of these virtual networks, there is a guaranteed Quality of Service for the missions that they serve.

cognitive communications↗
NASA NTRSDate not supplied

Feature Selection in High-Dimensional Space with Applications to Gene Expression Data

Recent years have seen rapid growth in high-dimensional datasets. Most existing machine learning (ML) algorithms fail in high-dimensional settings where many features could be redundant. A critical process of feature selection is thus applied in such a setting that helps in identifying the most relevant features while removing redundant ones. With the increase in high dimensionality, one is also faced with problems of efficiency and interpretation in performing such selection methods. Therefore, this paper proposes a “novel” feature selection framework that uses an ensemble of interpretable ML algorithms to perform feature selection and the ranking of final features. Finally, this framework is applied to a gene expression dataset obtained through collaboration with the National Aeronautics and Space Administration (NASA)’s Biological and Physical Sciences (BPS) team and helps identify important and relevant genes contributing to specific target attributes through classification tasks.

Nishan Pantha↗
NASA NTRSDate not supplied

A Science-Focused Artificial Intelligence (AI) Responding in Real-Time to New Information: Capability Demonstration for Ocean World Missions

Introduction: Artificial intelligence (AI) has long been considered a potential mechanism to explore increasingly challenging environments, including those with extreme temperatures and pressures, limited communication capabilities, or those with demanding terrain. We posit that missions in extreme environments could deploy an onboard AI focused on science observations and goals in order to augment a traditional concept(s) of operations (ConOps). An onboard AI capability could perform functions such as data analysis in order to make high-level decisions, including prioritized data transmission for analysis by ground-based teams or autonomously-guided follow-on analyses that maximize science return. Such a capability would empower missions to respond to scientific data of interest in real-time; a mission could make observations and perform a preliminary analysis to alert ground-based scientists to an observation of interest, enabling an informed, rapid response from Earth-based teams. Enceladus Case Study for Onboard AI: We are developing an onboard AI capability for real-time telemetry response that formulates and carries-out informed decisions in service to established mission goals, enabling increased science return of a mission. We focus our AI development for use on a constellation of SmallSats orbiting Enceladus. Our Enceladus case study tests autonomous decision-making capabilities in scenarios with complex orbital dynamics, plume ejecta, extreme cold environments, power restrictions, and a requirement to maximize science return for a potential positive detection of life, while critically evaluating the potential for false positives. Telemetry includes simulated scientific data, spacecraft onboard operational data (e.g., position, velocity, and rotation), and engineering hardware performance data. Enceladus SmallSat Constellation. Our constellation includes eight SmallSat spacecraft in an 8:35 resonant orbit-based formation, leveraging Saturn’s gravitational forces to maintain stable orbits with global coverage around Enceladus. To our knowledge, we simulate the first stable configuration of multiple spacecraft in closed orbits around Enceladus, using a full ephemeris force model (Russell and Lara, 2009). Each spacecraft’s orbit will precess, causing an eastward ground track shift (from an orbiter’s perspective) of each spacecraft for each orbit. However, all spacecraft return to their original positions relative to Enceladus after eight Enceladus revolutions around Saturn. We model communication pathways between SmallSats to understand how information would need to be transmitted across the constellation to enable AI-driven decision-making and resource allocation across the fleet. Capability Demonstration. Our simulated capability demonstration inputs position, velocity, and rotation telemetry from our Enceladus-focused constellation simulations, and mass spectrometry data collected from abiotic and biotic laboratory-analog ocean world experiments (Theiling et al., 2018; Theiling, 2021; Da Poian et al., 2023). Data from these experiments are used to simulate MS measurements and different scenarios of science observations for onboard analysis performed on each of the eight spacecraft. For these demonstrations, we integrate 24 machine learning (ML) algorithms into an onboard intelligence as a ‘knowledge base’, including algorithms evaluating data quality and those predicting (with % confidence) gas composition, ocean aqueous chemistry, and whether the sample was influenced by microbial life. The onboard AI capability is designed to use the knowledge base to come to a consensus-based decision in the interpretation of the observed data in order to request additional action outside of a pre-defined ConOps. Requested actions could include e.g., prioritized downlink to Earth (for analysis by ground-based teams) or follow-on analyses performed across the constellation. The spacecraft’s intelligent onboard planner must then determine whether sufficient resources (e.g., time, power, etc.) are available and weigh the request with mission priorities. In our simulation, the constellation is able to identify potential biosignatures using onboard ML algorithms, evaluate the confidence of that prediction, and perform follow-on analyses across the fleet to confirm the detection, in order to best prepare a transmission of these data to Earth-based teams.

astrobiology↗
NASA NTRSDate not supplied

Developing Methods for Exercise System Kinematic Tracking

BACKGROUND How to quantify the load and forces produced by exercise equipment and their Vibration Isolation and Stabilization (VIS) platforms in-flight is an active area of investigation. Kinematic tracking paired with system modeling can provide insights as well as verification and validation of simulations used for system design and development. Traditional motion capture methods can require significant cost in equipment procurement and crew-time, but newer lessons learned can be leveraged [1]. The VIS systems of current and future exercise hardware on the International Space Station (ISS) such as the Cycle Ergometer with Vibration Isolation System (CEVIS) and the European Enhanced Exploration Exercise Device (E4D) are not currently outfitted with IMUs or similar measurement devices. Video-based methods would enable use of multi-purpose, crew-familiar flight equipment. An initial exploration of video-based solutions was performed utilizing 2-camera video from crew cycling on Teal-CEVIS on the ISS. METHODS AND RESULTS Our group has scoped a variety of video-based object tracking methods. To date, we have primarily investigated computer vision toolkits such as open CV. Techniques explored include key-point detection, background subtraction, region-of interest tracking, color-based tracking, tag masking and tracking, and corner detection. Although object-tracking and 6D pose estimation is a rich field, space applications are a unique problem that are challenging for existing software and toolkits. The majority of the existing object-tracking applications involve vehicles/pedestrians and household objects with simple backgrounds. We have identified the following features which pose particular challenges for on-station exercise equipment tracking: 1. Busy and visually cluttered background 2. Low-textured tracking object with relatively small motions 3. Occlusions and motion by human subject and loose, floating objects 4. Limited number of video cameras with no fixed global references 5. Limited ability to add tags, markers, or visual references to the tracking object 6. Lack of training data for Machine Learning (ML) algorithms CONCLUSION We will summarize the efficacy of techniques tested for a ground mock-trial and the on-station exercise trial. It is likely that human-in-loop feedback or a conglomerate of methods is required. ML-based methods, like those implemented for human body tracking [2], may still be a viable option, but more training data and validation is needed.

L Nilsson↗
NASA NTRSDate not supplied

Developing Methods for Exercise System Kinematics Tracking

BACKGROUND How to quantify the load and forces produced by exercise equipment and their Vibration Isolation and Stabilization (VIS) platforms in-flight is an active area of investigation. Kinematic tracking paired with system modeling can provide insights as well as verification and validation of simulations used for system design and development. Traditional motion capture methods can require significant cost in equipment procurement and crew-time, but newer lessons learned can be leveraged [1]. The VIS systems of current and future exercise hardware on the International Space Station (ISS) such as the Cycle Ergometer with Vibration Isolation System (CEVIS) and the European Enhanced Exploration Exercise Device (E4D) are not currently outfitted with IMUs or similar measurement devices. Video-based methods would enable use of multi-purpose, crew-familiar flight equipment. An initial exploration of video-based solutions was performed utilizing 2-camera video from crew cycling on Teal-CEVIS on the ISS. METHODS AND RESULTS Our group has scoped a variety of video-based object tracking methods. To date, we have primarily investigated computer vision toolkits such as openCV. Techniques explored include key-point detection, background subtraction, region-of interest tracking, color-based tracking, tag masking and tracking, and corner detection. Although object-tracking and 6D pose estimation is a rich field, space applications are a unique problem that are challenging for existing software and toolkits. The majority of the existing object-tracking applications involve vehicles/pedestrians and household objects with simple backgrounds. We have identified the following features which pose particular challenges for on-station exercise equipment tracking: Busy and visually cluttered background Low-textured tracking object with relatively small motions Occlusions and motion by human subject and loose, floating objects Limited number of video cameras with no fixed global references Limited ability to add tags, markers, or visual references to the tracking object Lack of training data for Machine Learning (ML) algorithms CONCLUSION We will summarize the efficacy of techniques tested for a ground mock-trial and the on-station exercise trial. It is likely that human-in-loop feedback or a conglomerate of methods is required. ML-based methods, like those implemented for human body tracking [2], may still be a viable option, but more training data and validation is needed.

L B Nilsson↗
DOE OSTI2020

SODA: a New Synthesis Infrastructure for Agile Hardware Design of Machine Learning Accelerators

Next generation systems, such as edge devices, will have to provide efficient processing of machine learning (ML) algorithms along several metrics, including energy, performance, area, and latency. However, the quickly evolving field of ML makes it extremely difficult to generate accelerators able to support a wide variety of algorithms. At the same time, designing accelerators in hardware description languages (HDLs) by hand is hard and time consuming, and does not allow quick exploration of the design space. This paper discusses the SODA synthesizer, an automated open source high-level ML framework-to-Verilog compiler targeting ML Application-Specific Integrated Circuits (ASICs) chiplets based on the LLVM infrastructure. The SODA synthesizers will allow implementing optimal designs by combining templated and fully tunable IPs and macros, and fully custom components generated through high-level synthesis. All these components will be provided through an extendable resource library, characterized with both commercial and open source logic design flows. Through a closed loop design space exploration engine, developers will be able to quickly explore their hardware designs along different dimension

Minutoli, Marco↗
DOE OSTI2020

Probabilistic Forecasting of Generators Startups and Shutdowns in the MISO System Based on Random Forest

Solving security constrained unit commitment (SCUC) problems to plan an economical generation schedule for day-head electricity market has been an important research topic in recent years. Mixed integer programming method (MIP), the-state-of-art approach for solving SCUC problem, is known computationally hard when the number of binary status variables is large. In this paper, a machine learning-based algorithm - random forest (RF), was applied to forecast the startups (SU) and shutdowns (SD) hours of generators, based on historical hourly system condition observations in the Midcontinent Independent System Operator (MISO) system. The main purpose is to reduce the number of binary status variables, by fixing the SU/SD hours to a narrow range of high confidence. This would significantly reduce the size of the decision space, and therefore speed up SCUC solutions with reduced uncertainty.

Lin, Xinming↗
DOE OSTI2022

Scaling Building Energy Audits through Machine Learning Methods on Novel Drone Image Data

Building energy audits are time-consuming and labor-intensive. This paper describes a new method using machine learning (ML) techniques on novel data sources (drone images) to improve the identification of building characteristics and retrofit opportunities, and thereby reduce the effort for audits. The new ML method includes: (1) Building footprint extraction using line extraction, polygonization, and polygon-merging, (2) Building envelope extraction using PIX4d modeling software to reconstruct a building 3D model, (3) Visualization tool for viewing images from the 3D model, (4) Window-to-wall ratio (WWR) using state-of-art deep neural network semantic segmentation, (5) Envelope thermal anomaly detection using an unsupervised machine learning clustering algorithm, and (6) Rooftop energy equipment detection based on an object detection algorithm. The testing of this method involved a comparison of additional ML-generated information overlaid on current ‘state-of-practice’ audit and remote assessment baselines using evaluation metrics: labor time and associated cost, marginal benefits of using ML-generated information in workflows for audits and remote assessments, integration potential with existing processes and tools, and replicability/scalability of the method. In two test buildings in California that had comprehensive drawings and meter data available, the ML method effectively generated a building footprint, envelope, rooftop equipment, WWR, and locations of envelope thermal anomalies. Projected target segments of the ML method are sites with minimal drawings and energy data, and underserved sectors such as multistoried housing, disadvantaged communities, and schools for which the ML method can enable identification of building asset characteristics and prioritization of envelope retrofits and decentralized energy equipment retrofits.

Singh, Reshma↗
DOE OSTI2023

Time-drift Aware RF Optimization with Machine Learning Techniques

The Fermilab Linac delivers 400 MeV H- beam to the rest of the accelerator chain. Providing stable intensity, energy, and emittance is key since it directly affects downstream machines. To operate high current beam, accelerators must minimize uncontrolled particle loss; this can be accomplished by minimizing beam longitudinal emittance via RF parameter optimization. However, RF tuning is required daily since the resonance frequency of the accelerating cavities is affected by ambient temperature and humidity variations and thus drifts with time. In addition, the energy and phase space distribution of particles emerging from the ion source are subject to fluctuations. Such drift is not unique to Fermilab, but rather affects most laboratories. We are exploring machine learning (ML) algorithms for automated RF tuning for 2 objectives: optimization of Linac output energy and phase oscillation correction, with an emphasis on time-drift aware modeling that can account for conditions changing over time.

43 PARTICLE ACCELERATORS↗
DOE OSTI2023

Experimental and Phenomenological Investigations of the MiniBooNE Anomaly

This thesis covers a range of experimental and theoretical efforts to elucidate the origin of the $4.8\sigma$ MiniBooNE low energy excess (LEE). We begin with the follow-up MicroBooNE experiment, which took data along the BNB from 2016 to 2021. This thesis specifically presents MicroBooNE's search for $\nu_e$ charged-current quasi-elastic (CCQE) interactions consistent with two-body scattering. The two-body CCQE analysis uses a novel reconstruction process, including a number of deep-learning-based algorithms, to isolate a sample of $\nu_e$ CCQE interaction candidates with $75\%$ purity. The analysis rules out an entirely $\nu_e$-based explanation of the MiniBooNE excess at the $2.4\sigma$ confidence level. We next perform a combined fit of MicroBooNE and MiniBooNE data to the popular $3+1$ model; even after the MicroBooNE results, allowed regions in $\Delta m^2$-$\sin^2 2_{\theta_{\mu e}}$ parameter space exist at the $3\sigma$ confidence level. This thesis also demonstrates that the MicroBooNE data are consistent with a $\overline{\nu}_e$-based explanation of the MiniBooNE LEE at the $<2\sigma$ confidence level. Next, we investigate a phenomenological explanation of the MiniBooNE excess combining the $3+1$ model with a dipole-coupled heavy neutral lepton (HNL). It is shown that a 500 MeV HNL can accommodate the energy and angular distributions of the LEE at the $2\sigma$ confidence level while avoiding stringent constraints derived from MINER$\nu$A elastic scattering data. Finally, we discuss the Coherent CAPTAIN-Mills experiment--a 10-ton light-based liquid argon detector at Los Alamos National Laboratory. The background rejection achieved from a novel Cherenkov-based reconstruction algorithm will enable world-leading sensitivity to a number of beyond-the-Standard Model physics scenarios, including dipole-coupled HNLs.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Machine Learning Prediction of Fracture Toughness in Hydrogen-charged Stainless Steels

Austenitic stainless steels are structural materials utilized in tritium gas pressure boundaries since they are resistant to hydrogen isotope embrittlement [1-3]. However, exposure to tritium over long periods of time leads to tritium uptake which decays to result in helium ingrowth. This helium ingrowth results in further embrittlement effects which are synergistic with that from the hydrogen isotope [4]. Therefore, it is important for tritium facilities to understand the material limitations of stainless steel in this environment. The Savannah River National Laboratory (SRNL) has available a large experimental data set of austenitic stainless steels which have been exposed to tritium environments for various lengths of time. With the availability of this data set, machine learning (ML) algorithms provide an opportunity to model the embrittlement of stainless steel due to the algorithm’s ability to identify patterns in data sets that are difficult and costly to identify in other manners [5]. Ultimately, the amount and quality of the available data is one defining force in the ability of a ML model to accurately predict the desired outputs. The models developed herein will illustrate the ability for the various algorithms to predict the change in fracture toughness in stainless steels due to hydrogen-isotope embrittlement.

Hoar, Eric T.↗
DOE OSTI2023

Dynamic Model Agnostic Reliability Evaluation of Machine-Learning Models Integrated in Instrumentation & Control Systems

In recent years, the field of data-driven neural network-based machine learning (ML) algorithms has grown significantly and spurred research in its applicability to instrumentation and control systems. While they are promising in operational contexts, the trustworthiness of such algorithms is not adequately assessed. Failures of ML-integrated systems are poorly understood; the lack of comprehensive risk modeling can degrade the trustworthiness of these systems. In recent reports by the National Institute for Standards and Technology, trustworthiness in ML is a critical barrier to adoption and will play a vital role in intelligent systems' safe and accountable operation. Thus, in this work, we demonstrate a real-time model-agnostic method to evaluate the relative reliability of ML predictions by incorporating out-of-distribution detection on the training dataset. It is well documented that ML algorithms excel at interpolation (or near-interpolation) tasks but significantly degrade at extrapolation. This occurs when new samples are "far" from training samples. The method, referred to as the Laplacian distributed decay for reliability (LADDR), determines the difference between the operational and training datasets, which is used to calculate a prediction's relative reliability. LADDR is demonstrated on a feedforward neural network-based model used to predict safety significant factors during different loss-of-flow transients. LADDR is intended as a "data supervisor" and determines the appropriateness of well-trained ML models in the context of operational conditions. Ultimately, LADDR illustrates how training data can be used as evidence to support the trustworthiness of ML predictions when utilized for conventional interpolation tasks.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Towards Precision Photometric Type ia Supernova Cosmology With Machine Learning

The revolutionary discovery of dark energy and accelerating cosmic expansion was made with just 42 type Ia supernovae (SNe Ia) in 1999. Since then, large synoptic surveys, e.g., Dark Energy Survey (DES), have observed thousands more SNe Ia and the upcoming Rubin Legacy Survey of Space and Time (LSST) and Roman Space Telescope promise to deliver millions in the next decade. This unprecedented data volume can produce the required precision to unambiguously test concordance cosmology which could represent a monumental shift in our understanding of dark energy and its role in cosmic history. However, extracting a pure SN Ia sample with accurate redshifts for such a large dataset will be a challenge. Specifically, spectroscopic classification will not be possible for the vast majority of discovered objects, and only ~25% will have spectroscopic redshifts. This thesis presents a series of observational and methodological studies designed to address the questions associated with this new era of photometric SN Ia cosmology. First, we present a machine learning method for photometric classification of SNe, Supernova Classification with a COnvolutional Neural Network (SCONE). Photometric classification enables SNe with no spectroscopic information to be confidently categorized, and is a critical component of current and future analysis pipelines. SCONE achieves >99% accuracy distinguishing simulated SNe Ia from non-Ia SNe, and has been integrated into DES, LSST, and Roman analysis pipelines. We also demonstrate the efficacy of SCONE on early-time photometric classification, which will be vital for optimal allocation of spectroscopic resources. We show that SCONE can distinguish between 6 SN types with 75% accuracy on the night of initial discovery, comparable to results in the literature for full-phase SNe. Next, we study current methods for estimating SN Ia redshifts and propose a machine learning alternative that uses SN photometry alone to extract redshift information. Most SNe Ia inherit redshift information from their host galaxy, but the process of matching SNe to the correct host galaxy can be challenging. We systematically analyze the impact of incorrect redshifts from host galaxy mismatch on 5 years of DES SN data, and conclude that improved host matching or redshift estimation methods can reduce our systematic errors by ~10%. In response to this finding, we present a SN photometry-only method for estimating redshifts independent of host galaxy information, Photo-zSNthesis. We show that Photo-zSNthesis redshift estimates are accurate to within 2% across the full redshift range of LSST, a first in the literature. Finally, we focus on the robustness of machine learning (ML) algorithms for real-world and scientific applications. ML models generalize poorly beyond their training set and often experience severe performance degradation when deployed on new data. We demonstrate a general method for improving robustness that achieves new state-of-the-art results on astronomical object classification, wildlife identification, and tumor detection.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Task-specific sensor optical designs

A method and system architecture for designing a compressive sensing matrix for machine learning includes receiving an image associated with a classification task and; generating a sensing matrix. The sensing matrix includes an array of nonzero elements of the image. A prism array of prism elements is in communication with the sensing matrix. A row of values corresponding with an input angle of the prism array is mapped to a respective column corresponding with a detector. Then the detector detects light refracted at an output angle dictated by the physical shape of the prism element. A physical model of the detector is fabricated and generates a compressed representation of the image. A machine learning classification algorithm is applied to the compressed representation of the image and generates an optimized non-invertible final determination of the image.

Birch, Gabriel Carlisle↗
DOE OSTI2025

Neural Network Analysis of Nuclear Magnetic Resonance and Infrared Spectra

Nuclear magnetic resonance (NMR) spectroscopy and infrared (IR) spectroscopy are powerful chemical characterization techniques with broad general usage. However, the manual evaluation of the resulting spectra is time-consuming and requires significant expertise, preventing insights from being used in real-time applications. With recent advances in computation and artificial intelligence (AI), new tools are available for automating spectral interpretation. In this work, machine learning (ML) algorithms using 1-dimensional convolutional neural networks (CNNs) were applied to identify common functional groups from spectral information. Raw spectra were collected virtually from the Human Metabolome Database (HMDB) and National Institute of Standards and Technology (NIST) Chemistry WebBook and processed into a suitable standard. Algorithm design was tailored to best fit the nature of the problem, with built-in flexibility to accommodate relevant parameters beyond the raw spectral input, specifically solvent identity and magnetic frequency for NMR. The predictive capability of the algorithm in identifying functional groups is displayed in several examples. This methodology has been compiled into a code repository and could easily be modified to adapt alternative data sources, including other spectrum types. To mitigate overfitting, a common problem in mathematical modeling where overfamiliarity with training data produces trends that are not representative of the general data, a novel metric was developed, referred to as Accufit. Accufit includes a parameter that penalizes substantial differences in the training accuracy and the accuracy of an independent validation set. Examples are presented showing the effectiveness of Accufit in maintaining the model’s predictive capability while controlling the overfitting when used as a custom metric for hyperparameter tuning.

Sturgill, James↗