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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
NASA NTRS1989

Probing solar system objects at infrared wavelengths

The instruments, techniques, and analysis methods employed in IR observations of solar-system objects are discussed and illustrated with sample data. Particular attention is given to (1) high-resolution (Doppler-limited) spectra of H2O in Comet Halley and Comet Wilson (1986l), obtained with the NASA Kuiper Airborne Observatory in 1985-1986, and (2) scanning observations of Jovian thermal emission, obtained with the NASA IRTF in 1987 and subjected to detailed time-series analysis to investigate atmospheric motion. The data are presented in spectra, energy-level diagrams, maps, and graphs and briefly characterized.

Mumma, M. J.↗
NASA NTRS1990

Long-term stability of a Fabry-Perot interferometer used for measurement of stellar Doppler shift

The use of a fiber-optic-link CCD-detector Fabry-Perot interferometer (McMillan et al., 1985, 1986, and 1988) to obtain high-accuracy measurements of stellar Doppler shifts at KPNO is described in detail and illustrated with sample data. Particular attention is given to accuracy requirements and techniques for reducing errors, resolution (orders of 50 mA at wavelength 4300 A are separated by 640 mA), CCD sensitivity, observing and data-processing operations, and the control of environmental conditions. Standard-deviation data and statistics on seven solar-type stars are presented in tables, and the time evolution of the radial velocity of Beta Com is shown in a graph.

Mcmillan, R. S.↗
NASA NTRS1978

The effects of TiO opacity on the atmospheric structure of cool stars

A quantitative investigation is conducted concerning the effect of TiO opacities on the atmospheric temperature structure in late-type stars. Model atmospheres are computed, taking into account opacity-sampling (OS) or straight-mean (SM) opacities for three singlet and three triplet band systems of TiO. Model atmospheres using OS and SM opacities for TiO are compared with models having no TiO, giving attention to the effects of TiO opacities on the temperature structures of various atmospheres and the usefulness of straight-mean TiO opacities in model atmosphere calculations. The results of the model-atmosphere calculations are presented in two graphs. TiO opacities produce a global atmospheric heating which may reach several hundred kelvins. It is shown quantitatively that the TiO molecule is an important source of atmospheric opacity in cool stars of solar composition. The relative importance of TiO opacities to the thermal structure of a stellar atmosphere is influenced in the outer layers by CO and H2O cooling effects and in the deeper layers by CO, CN, and metal line absorption.

Krupp, B. M.↗
NASA NTRS1990

Observed and model-calculated NO2/NO ratios in tropospheric air sampled during the NASA GTE/CITE-2 field study

Airborne measurements of NO2/NO ratios in the free troposphere, obtained using two-photon LIF (TP-LIF) and chemiluminescence (CL) detectors during the NASA Global Tropospheric Experiment Chemical Instrumentation Test and Evaluation 2 (CITE 2) program in summer 1986, are analyzed and compared with the predictions of a photochemical model. The derivation of the model is outlined, with an emphasis on the role of peroxy radicals in the fast photochemical cycling of NO and NO2 and the production of O3; the CITE 2 instruments and flight protocols are described; and the results are presented in extensive tables and graphs and discussed in detail. It was found that on three CITE 2 flights the CL data were systematically greater than the TP-LIF data; when these data were removed, the averaged values of the two instruments agreed to within 1 percent. The NO2/NO ratios predicted by the model are shown to be consistent with the measurements, although usually 20-25 percent lower.

Chameides, W. L.↗
DOE OSTI2023

Optimal adjustment sets for causal query estimation in partially observed biomolecular networks

Abstract Causal query estimation in biomolecular networks commonly selects a ‘valid adjustment set’, i.e. a subset of network variables that eliminates the bias of the estimator. A same query may have multiple valid adjustment sets, each with a different variance. When networks are partially observed, current methods use graph-based criteria to find an adjustment set that minimizes asymptotic variance. Unfortunately, many models that share the same graph topology, and therefore same functional dependencies, may differ in the processes that generate the observational data. In these cases, the topology-based criteria fail to distinguish the variances of the adjustment sets. This deficiency can lead to sub-optimal adjustment sets, and to miss-characterization of the effect of the intervention. We propose an approach for deriving ‘optimal adjustment sets’ that takes into account the nature of the data, bias and finite-sample variance of the estimator, and cost. It empirically learns the data generating processes from historical experimental data, and characterizes the properties of the estimators by simulation. We demonstrate the utility of the proposed approach in four biomolecular Case studies with different topologies and different data generation processes. The implementation and reproducible Case studies are at https://github.com/srtaheri/OptimalAdjustmentSet.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

GRAPH — an readout ASIC for large MCP based detectors

We present a programmable 16 channel, mixed signal, low power readout ASIC, having the project historically named Gigasample Recorder of Analog waveforms from a PHotodetector (GRAPH). It is designed to read large aperture single photon imaging detectors using micro channel plates for charge multiplication, and measuring the detector's response on crossed strips anodes to extrapolate the incoming photon position. Each channel consists of a fast, low power and low noise charge sensitive amplifier, which provides a myriad of coarse and fine programmable options for gain and shaping settings. Further, the amplified signal is recorded using, to our knowledge novel, the Hybrid Universal sampLing Architecture (HULA) ADC. A kind of mixed signal double buffer memory, that enables concurrent waveform recording, and selected event digitized data extraction. The sampling frequency is freely adjustable between few kHz up to 125 MHz, while the chip's internal digital memory holds a history 2048 samples for each channel, with a digital headroom of 12 bits. An optimized region of interest sample-read algorithm allows to extract the information just around the event pulse peak, while selecting the next event, thus substantially reducing the operational dead time. The chip is designed in 130 nm TSMC CMOS technology, and its power consumption is around 47 mW per channel.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

Development of message passing-based graph convolutional networks for classifying cancer pathology reports

Abstract Background Applying graph convolutional networks (GCN) to the classification of free-form natural language texts leveraged by graph-of-words features (TextGCN) was studied and confirmed to be an effective means of describing complex natural language texts. However, the text classification models based on the TextGCN possess weaknesses in terms of memory consumption and model dissemination and distribution. In this paper, we present a fast message passing network (FastMPN), implementing a GCN with message passing architecture that provides versatility and flexibility by allowing trainable node embedding and edge weights, helping the GCN model find the better solution. We applied the FastMPN model to the task of clinical information extraction from cancer pathology reports, extracting the following six properties: main site, subsite, laterality, histology, behavior, and grade. Results We evaluated the clinical task performance of the FastMPN models in terms of micro- and macro-averaged F1 scores. A comparison was performed with the multi-task convolutional neural network (MT-CNN) model. Results show that the FastMPN model is equivalent to or better than the MT-CNN. Conclusions Our implementation revealed that our FastMPN model, which is based on the PyTorch platform, can train a large corpus (667,290 training samples) with 202,373 unique words in less than 3 minutes per epoch using one NVIDIA V100 hardware accelerator. Our experiments demonstrated that using this implementation, the clinical task performance scores of information extraction related to tumors from cancer pathology reports were highly competitive.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

Classical combinatorial optimization scaling for random Ising models on 2D heavy-hex graphs

Motivated by near term quantum computing hardware limitations, combinatorial optimization problems that can be addressed by current quantum algorithms and noisy hardware with little or no overhead are used to probe capabilities of quantum algorithms such as the quantum approximate optimization algorithm. In this study, a specific class of near term quantum computing hardware defined combinatorial optimization problems, Ising models on heavy-hex graphs both with and without geometrically local cubic terms, are examined for their classical computational hardness via empirical computation time scaling quantification. Specifically the time-to-solution (TTS) metric using the classical heuristic simulated annealing is measured for finding optimal variable assignments (ground states), as well as the time required for the optimization software Gurobi to find an optimal variable assignment. Because of the sparsity of these Ising models, the classical algorithms are able to find optimal solutions efficiently even for large instances (i.e. 100 000 spin variables). The Ising models both with and without geometrically local cubic terms exhibit average-case linear-time or weakly quadratic scaling when solved exactly using Gurobi, and the Ising models with no cubic terms show evidence of exponential-time TTS scaling when sampled using simulated annealing. These findings point to the necessity of developing and testing more complex, namely more densely connected, optimization problems in order for quantum computing to ever have a practical advantage over classical computing. Our results are another illustration that different classical algorithms can indeed have exponentially different running times, thus making the identification of the best practical classical technique important in any quantum computing vs. classical computing comparison.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Regularization via f -Divergence: An Application to Multi-Oxide Spectroscopic Analysis

In this paper, we explore the application of convolutional neural networks (CNNs) for predicting the chemical composition of complex geologic samples in a simulated Martian atmospheric environment. Specifically, we aim to characterize oxide weight percentages (wt.%) of rock samples analyzed by remote Laser-Induced Breakdown Spectroscopy (LIBS), framing the problem as a multi-target regression task . Neural networks trained on LIBS spectra are prone to overfitting due to high spectral complexity, limited labeled data, and measurement noise. While regularization is critical for improving generalization, common methods (e.g., ℓ 2 regularization) impose constraints not directly tied to data distribution properties. We propose a novel regularization method based on a specific ƒ-divergence induced by a graph-based estimator, designed to constrain the distributional discrepancy between predictions and targets. This regularizer serves a dual purpose: (a) mitigating overfitting by enforcing a constraint on the distributional difference between predictions and noisy targets, and (b) acting as an auxiliary loss that penalizes large divergences. To enable backpropagation, we develop a differentiable approximation of this particular ƒ-divergence, making the method feasible for neural networks. Experiments on ChemCam and SuperCam LIBS calibration spectra show that mathematical equation-divergence regularization outperforms or matches standard regularization methods (ℓ 1 , ℓ 2 , dropout) and the classical baseline, partial least squares (PLS). Combining ƒ-divergence regularization with standard regularization yields further performance gains, indicating that distributional regularization is useful in this context giving a promising direction for robust model training in planetary science applications. Source code is publicly available at Klein and Li (2025), https://doi.org/10.11578/dc.20250530.7.

58 GEOSCIENCES↗
DOE OSTI2022

Learning Distributed Geometric Koopman Operator for Sparse Networked Dynamical Systems

Koopman operator theory provides an alternative to study nonlinear networked dynamical systems by mapping the state space to an abstract higher dimensional space where the system evolution is linear. Recent works show the application of graph neural networks (GNNs) to learn state to object-centric embeddings and achieve centralized block-wise computation of Koopman operator (KO) under additional assumptions on the underlying agents properties and constraints on the KO structure. However, the computational complexity of learning the Koopman increases exponentially for networked systems where the number of possible system states grows in a combinatorial fashion with the number of nodes. The learning challenge is further amplified for sparse networks by two factors: 1) sample sparsity for learning the Koopman operator in the non-linear space, and 2) the divergence in the dynamics of individual nodes or from one subgraph to another. Our work aims to address these challenge by formulating the representation learning of networked dynamical systems into a multi-agent paradigm and learning the Koopman operator in a distributive manner. The computational as well as performance advantages of distributed Koopman is predominant for sparse networks whereas for fully connected networks, it is shown to coincide with the centralized one. The empirical study on rope system, network of oscillators and a synthetic power system show comparable and superior performance along with computational benefits with the state-of-the-art methods.

Mukherjee, Sayak↗
NASA NTRS1993

A climatological study of the TOGA-COARE region

The tropical western pacific 'warm pool' region, which plays a significant role in the initiation and/or enhancement of several atmospheric and oceanic phenomena on a variety of time and space scales, was seleted for the TOGA-COARE field program conducted in the northern winter season of 1992-1993. This paper provides some of the recent background climatology for the TOGA-COARE region. The variables illustrated and discussed represent a sample of those taken from an atlas being prepared (e.g., the mean sea level pressure for July 1985 and January 1986; three-month running means of precipitable water (W) and zonal wind at selected grid points; monthly mean averages of W and zonal wind for April 1986-1990, April 1987 anomaly, and January 1989 anomaly; and three-month running means of precipitation rate in mm/day for selected equatorial grid points and a grid point at 10 S, 150 E). Graphs and charts presented are constructed using data sets from the WCRP/TOGA archive II ECMWF global analyses.

Sliwinski, L. D.↗
DOE OSTI2023

Short-Depth QAOA circuits and Quantum Annealing on Higher-Order Ising Models (Rev.2)

The Quantum Alternating Operator Ansatz (QAOA) and Quantum Annealing (QA) are quantum algorithms that are both based on the adiabatic theorem and both have the goal of sampling the optimal solution(s) of combinatorial optimization problems. Quantum annealing has been physically instantiated on D-Wave devices using superconducting flux qubits, and QAOA can be programmed on digital gate-model quantum computers such as the programmable superconducting transmon qubits devices of the IBMQ series, for instance ibm washington. QAOA and QA address the same types of problems, but it is unclear how they will scale to large problem sizes and to larger and higher-fidelity quantum computers. In this article, we present a direct comparison between QAOA, one and two rounds, run on all 127 qubits of ibm washington and QA run on D-Wave Advantage system4.1 and Advantage system6.1. The problems which allow for this comparison are random Ising model problems whose connectivity matches the heavy hexagonal lattice topology of ibm washington and the Pegasus graph connectivity of the two D-Wave devices. We create two classes of problem instances for this comparison: one with higher order terms (ZZZ variable interactions), linear terms, and quadratic terms, and a separate problem type with only linear and quadratic terms. Our QAOA circuits are novel and extremely short depth, with a CNOT depth of 6 per round, which allows whole chip usage of ibm washington’s heavy hexagonal lattice and can be applied to future heavy-hex chips. We also test the effectiveness of the error suppression technique digital dynamical decoupling on the QAOA circuits. The QAOA circuits compiled to ibm washington are composed of several thousand circuit instructions, approximately 3, 000 depending on the details of the circuit, making these some the largest quantum circuits ever executed on a digital quantum processor. QAOA and QA are compared against the classical heuristic algorithm of simulated annealing and all problem instances are exactly solved using CPLEX in order to evaluate which samplers, if any, correctly found the ground state solution(s) of the problem instances. We find that (i) QA outperforms QAOA on all problem instances, (ii) QAOA samples the problems better than random sampling, and (iii) QAOA angle computation exhibits clear parameter concentration across the ensemble of Ising models.

127 Qubits↗
DOE OSTI2018

Limited range spatial load balancing in non-convex environments using sampling-based motion planners

This paper analyzes the limited range, spatial load balancing problem for agents deployed in non-convex environments and subject to differential constraints which restricts how the agents can move. First, the (unlimited range) spatial load balancing problem is introduced and the minimization problem with area constraints is defined. Then, to extend the problem for limited ranges, two cost functions and a sub-partition are defined. The problems are then analyzed and the results prove the existence of a partition that satisfies the area constraints. The non-convex environment makes the problem difficult to solve in continuous-space. Therefore, a probabilistic roadmap is used to approximate agents’ cells via a graph. A distributed algorithm is proven to converge to an approximate solution. Lastly, the convergence of the algorithm is shown in simulation.

42 ENGINEERING↗
DOE OSTI2020

Benchmarking materials property prediction methods: the Matbench test set and Automatminer reference algorithm

Abstract We present a benchmark test suite and an automated machine learning procedure for evaluating supervised machine learning (ML) models for predicting properties of inorganic bulk materials. The test suite, Matbench, is a set of 13 ML tasks that range in size from 312 to 132k samples and contain data from 10 density functional theory-derived and experimental sources. Tasks include predicting optical, thermal, electronic, thermodynamic, tensile, and elastic properties given a material’s composition and/or crystal structure. The reference algorithm, Automatminer, is a highly-extensible, fully automated ML pipeline for predicting materials properties from materials primitives (such as composition and crystal structure) without user intervention or hyperparameter tuning. We test Automatminer on the Matbench test suite and compare its predictive power with state-of-the-art crystal graph neural networks and a traditional descriptor-based Random Forest model. We find Automatminer achieves the best performance on 8 of 13 tasks in the benchmark. We also show our test suite is capable of exposing predictive advantages of each algorithm—namely, that crystal graph methods appear to outperform traditional machine learning methods given ~10 4 or greater data points. We encourage evaluating materials ML algorithms on the Matbench benchmark and comparing them against the latest version of Automatminer.

36 MATERIALS SCIENCE↗
NASA NTRS2020

Event-Driven Modeling and Execution of Robotic Activities and Contingencies in the Europa Lander Mission Concept Using BPMN

TRACE (Traceable Robotic Activity Composer and Executive) is a tool designed to address the model-ing, verification, and execution of planned and con-tingent activities during robotic space missions. These activities can be modeled (i.e., planned) graph-ically in TRACE using the Business Process Model and Notation (BPMN) language. This standardized language is used to model a sequence of robotic ac-tivities tied together by logical constructs, events, and time. TRACE includes verification tools to en-sure feasibility before mission models are executed by TRACE’s executive, which is integrated into the autonomy subsystem via a connector. In this paper, we describe TRACE in detail as it would apply to a conceptual Europa Lander surface mission with planned excavation and sample collection activities, as well as, contingency activities when execution is off-nominal—all highlighting our novel use of BPMN as a lingua franca for the pipeline from mis-sion planning to autonomous execution.

Lim, Grace↗
DOE OSTI2025

Bigpicc: a graph-based approach to identifying carcinogenic gene combinations from mutation data

Abstract Genome data from cancer patients represents relationships between the presence of a gene mutation and cancer occurrence in a patient. Different types of cancer in human are thought to be caused by combinations of two to nine gene mutations. Identifying these combinations through traditional exhaustive search requires the amount of computation that scales exponentially with the combination size and in most cases is intractable even for cutting-edge supercomputers. We propose a parameter-free heuristic approach that leverages the intrinsic topology of gene-patient mutations to identify carcinogenic combinations. The biological relevance of the identified combinations is measured by using them to predict the presence of tumor in previously unseen samples. The resulting classifiers for 16 cancer types perform on par with exhaustive search results, and score the average of 80.1% sensitivity and 91.6% specificity for the best choice of hit range per cancer type. Our approach is able to find higher-hit carcinogenic combinations targeting which would take years of computations using exhaustive search.

Biochemistry & Molecular Biology↗
DOE OSTI2023

Efficient 3D Molecular Design with an E(3) Invariant Transformer VAE

This work introduces a three-dimensional (3D) invariant graph-to-string transformer variational autoencoders (VAE) (Vagrant) for generating molecules with accurate density functional theory (DFT)-level properties. Vagrant learns to model the joint probability distribution of a 3D molecular structure and its properties by encoding molecular structures into a 3D-aware latent space. Directed navigation through this latent space implicitly optimizes the 3D structure of a molecule, and the latent embedding can be used to condition a generative transformer to predict the candidate structure as a one-dimensional (1D) sequence. Additionally, we introduce two novel sampling methods that exploit the latent characteristics of a VAE to improve performance. Here, we show that our method outperforms comparable 3D autoregressive and diffusion methods for predicting quantum chemical property values of novel molecules in terms of both sample quality and computational efficiency.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2017

GeoDash: Assisting Visual Image Interpretation in Collect Earth Online by Leveraging Big Data on Google Earth Engine

Collect Earth Online (CEO) is a free and open online implementation of the FAO Collect Earth system for collaboratively collecting environmental data through the visual interpretation of Earth observation imagery. The primary collection mechanism in CEO is human interpretation of land surface characteristics in imagery served via Web Map Services (WMS). However, interpreters may not have enough contextual information to classify samples by only viewing the imagery served via WMS, be they high resolution or otherwise. To assist in the interpretation and collection processes in CEO, SERVIR, a joint NASA-USAID initiative that brings Earth observations to improve environmental decision making in developing countries, developed the GeoDash system, an embedded and critical component of CEO. GeoDash leverages Google Earth Engine (GEE) by allowing users to set up custom browser-based widgets that pull from GEE's massive public data catalog. These widgets can be quick looks of other satellite imagery, time series graphs of environmental variables, and statistics panels of the same. Users can customize widgets with any of GEE's image collections, such as the historical Landsat collection with data available since the 1970s, select date ranges, image stretch parameters, graph characteristics, and create custom layouts, all on-the-fly to support plot interpretation in CEO. This presentation focuses on the implementation and potential applications, including the back-end links to GEE and the user interface with custom widget building. GeoDash takes large data volumes and condenses them into meaningful, relevant information for interpreters. While designed initially with national and global forest resource assessments in mind, the system will complement disaster assessments, agriculture management, project monitoring and evaluation, and more.

SERVI↗