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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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DOE OSTI2025

Deep potential molecular dynamics simulations of ion-enhanced etching of silicon by atomic chlorine

The continued development of plasma-assisted processing techniques requires a fundamental understanding of plasma-surface interactions. Molecular dynamics (MD) simulations have been employed to complement experimental studies and better understand the properties of such systems. Recently, machine learning (ML) methods have enabled the development of ab initio-based interatomic potentials, which can be generalized to complex combinations of multiple atom types. In this work, we use ML potentials developed using the Deep Potential Molecular Dynamics (DeepMD) framework to provide a model of ion-enhanced etching of Si by Cl atoms. We demonstrate the importance of proper selection of the training data set to the accuracy of the DeepMD model and compare our results to MD results using empirical potentials, as well as to experimental measurements. Exposure of undoped Si at 300 K to thermal Cl atoms yields a steady-state Cl coverage of 1.25 monolayers, which is slightly lower than the value obtained in previous experimental studies. Predictions of Si etch yields by simultaneous Cl atom and Ar + ion impacts as a function of ion energy, neutral to ion flux ratio, and angle of incidence of the ions are in reasonably good agreement with classical MD results and experimental measurements. Finally, etch yields and SiCl x mixed layer thicknesses during simultaneous bombardment of the Si(100) surface by Cl atoms and Cl + ions are in good agreement with experimental data. In conclusion, the present work is a necessary condition for the extension of the DeepMD procedure to more complex systems of interest in plasma-surface interactions.

Artificial neural networks↗
DOE OSTI2023

Report on Pure Mathematics of Machine Learning

We report on the findings conducted by the Pure Mathematics in Machine Learning (PMML) Project under the umbrella of the Mathematics in Artificial Reasoning in Sciences (MARS) Laboratory Initiative at the Pacific Northwest National Laboratory. The findings contained in this report spans three years of research from the project team. The objectives of the PMML project are two-fold: 1. To gain understanding of modern machine learners through empirical research via structured and sound experimental design, and 2. To prove mathematical theories based upon these empirical findings. We present both empirical results along with mathematical theories in this document.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Learning from many collider events at once

There have been a number of recent proposals to enhance the performance of machine learning strategies for collider physics by combining many distinct events into a single ensemble feature. To evaluate the efficacy of these proposals, we study the connection between single-event classifiers and multievent classifiers under the assumption that collider events are independent and identically distributed. We show how one can build optimal multievent classifiers from single-event classifiers, and we also show how to construct multievent classifiers such that they produce optimal single-event classifiers. This is illustrated for a Gaussian example as well as for classification tasks relevant for searches and measurements at the Large Hadron Collider. We extend our discussion to regression tasks by showing how they can be phrased in terms of parametrized classifiers. Empirically, we find that training a single-event (per-instance) classifier is more effective than training a multievent (per-ensemble) classifier, as least for the cases we studied, and we relate this fact to properties of the loss function gradient in the two cases. While we did not identify a clear benefit from using multievent classifiers in the collider context, we speculate on the potential value of these methods in cases involving only approximate independence, as relevant for jet substructure studies.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

HydraGNN_Predictive_GFM_2026 - Ensemble of predictive graph foundation models for atomistic materials modeling

This release contains data and parameters of HydraGNN-based graph foundation models trained as a result of the work published in the pre-print "Exascale Multi-Task Graph Foundation Models for Imbalanced, Multi-Fidelity Atomistic Data" by M. Lupo Pasini et al. (https://arxiv.org/abs/2604.15380). We jointly train on 16 open first-principles datasets (544+ million structures covering 85+ elements) using a multi-task architecture with per-dataset heads and a scalable ADIOS2/DDStore data pipeline. On Frontier, we execute six large-scale DeepHyper hyperparameter optimization campaigns in FP64 and promote the top-performing message-passing models to sustained 2,048-node training, yielding a PaiNN-based lead model. The version of HydraGNN used to generate the outputs provided in this release is HydraGNN v5.0 (https://github.com/ORNL/HydraGNN/releases/tag/v5.0) The list of datasets used for the training of the graph foundation model is the following: 1) Alexandria [1] 2) ANI1x [2] 3) MPTrj [3] 4) Open Catalyst 2020 (OC20) [4] 5) Open Catalyst 2022 (OC22) [5] 6) Open Catalyst 2025 (OC25) [6] 7) Open Direct ir Capture 2023 (ODAC23) [7] 8) Open Materials 2024 (OMat24) [8] 9) Open Molecules 2025 (OMol25) [9] 10) OMol25-neutral (subset of OMol25 that contains only molecules with zero total charge) 11) OMol25-non-neutral (subset of OMol25 that contains only molecules with non-zero total charge) 12) Open Polymers 2026 (OPoly2026) [10] 13) Nabla2DFT [11] 14) QCML [12] 15) QM7X [reference 13] 16) transition1x [14] Dataset references: [1] J. Schmidt et al., “A dataset of 175k stable and metastable materials calculated with the PBEsol and SCAN functionals,” Scientific Data, vol. 9, p. 64, 2022. [2] J. S. Smith et al., “The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for molecules,” Scientific Data, vol. 7, p. 134, 2020. [Online]. Available: https: //www.nature.com/articles/s41597-020-0473-z [3] A. Jain et al., “Commentary: The Materials Project: A materials genome approach to accelerating materials innovation,” APL Materials, vol. 1, no. 1, p. 011002, 07 2013. [Online]. Available: https://doi.org/10.1063/1.4812323 [4] L. Chanussot et al., “Open catalyst 2020 (oc20) dataset and community challenges,” ACS Catalysis, vol. 11, no. 10, pp. 6059–6072, 2021. [Online]. Available: https://doi.org/10.1021/acscatal.0c04525 [5] K. Tran et al., “Open catalyst 2022 (oc22) dataset and challenges for oxidation electrocatalysts,” ACS Catalysis, vol. 13, no. 5, pp. 3066–3084, 2023. [Online]. Available: https://doi.org/10.1021/acscatal.2c05426 [6] S. J. Sahoo et al., “The open catalyst 2025 (oc25) dataset and models for solid-liquid interfaces,” arXiv preprint arXiv:2509.17862, 2025. [Online]. Available: https://arxiv.org/abs/2509.17862 [7] A. Sriram et al., “The open DAC 2023 dataset and challenges for sorbent discovery in direct air capture,” ACS Central Science, vol. 10, no. 5, pp. 923–941, 2024. [8] L. Barroso-Luque et al., “Open materials 2024 (omat24) inorganic materials dataset and models,” 2024. [Online]. Available: https://arxiv.org/abs/2410.12771 [9] D. S. Levine et al., “The open molecules 2025 (OMol25) dataset, evaluations, and models,” 2025. [Online]. Available: https://arxiv.org/abs/2505.08762 [10] D. S. Levine et al., The open polymers 2026 (OPoly26) dataset and evaluations,” arXiv preprint arXiv:2512.23117, 2025. [Online]. Available: https://arxiv.org/abs/2512.23117 [11] K. Khrabrov et al., “Nabla2dft: A universal quantum chemistry dataset of drug-like molecules and a benchmark for neural network potentials,” in NeurIPS 2024 Datasets and Benchmarks Track, 2024. [Online]. Available: https://openreview.net/forum?id=ElUrNM9U8c [12] S. Ganscha et al., “The QCML dataset, quantum chemistry reference data from 33.5M DFT and 14.7B semi-empirical calculations,” Scientific Data, vol. 12, p. 406, 2025. [13] J. Hoja et al., “QM7-X, a comprehensive dataset of quantum-mechanical properties spanning the chemical space of small organic molecules,” Scientific Data, vol. 8, p. 43, 2021. [Online]. Available: https://www.nature.com/articles/s41597-021-00812-2 [14] M. Schreiner et al., “Transition1x - a dataset for building generalizable reactive machine learning potentials,” Scientific Data, vol. 9, p. 779, 2022. The folder "datasets_ADIOS2_format" contains the set of pre-processed datasets in Adaptable I/O System (ADIOS) format (https://www.exascaleproject.org/research-project/adios/) that have been used for the development and training of GFMs in this work. The "datasets_ADIOS2_format" directory contains 2 sub-directories, one for the version "v1" of the datasets and one for the version "v2" of the datasets. The version "v1" of the datasets provides values of the total energy as they are extracted from the original data as it was released by the respective institutions. The version "v2" of the datasets provides values of the energy that have been realigned. The realignment was performed by training a linear regression model that predicts the total energy as a function of the chemical composition of the atomistic structure, and then subtract such prediction from the original value of the total energy. Both folders "v1" and "v2" contain 16 sub-directories, each corresponding to an ADIOS2-formatted dataset The folder "DeepHyper-results" contains the configurational files and model's parameters for all the 186 HPO trials that were successfully completed by the scalable hyperparameter optimization (HPO) runs on Frontier. The content of the folder "DeepHyper-results" I structured as follows: 1) task-list.txt: list of mpnn name, jobid, and deephyper task id 2) gfm_${MPNN}_${JOBID}_0.${TASKID}: run directory with checkpoint files 3) gfm_${MPNN}: deephyper summary directory (*.csv) for each specific MPNN type 4) deephyper-experiment-${JOBID}: output and error logs for each job The file "deephyper-sorted.csv" contains the details of each HydraGNN model built and tested by HPO, obtained by merging the (*.csv) filed from each HPO run executed. Out of all the HPO trials, we selected 10 to continue the training of the respective HydraGNN models. Due to limited computational budget available in the LRN070 allocation we could not complete the training till convergence for all these 10 selected models. The folder "models" contains multiple sub-folders, one per each HydraGNN model trained. Each model sub-folder contains the parameters of each HydraGNN model, with multiple checkpoint-restarts. The list of sub-folders are as follows: 1) multidataset_hpo-BEST1-fp64 2) multidataset_hpo-BEST2-fp64 3) multidataset_hpo-BEST3-fp64 4) multidataset_hpo-BEST4-fp64 5) multidataset_hpo-BEST5-fp64 6) multidataset_hpo-BEST6-fp64 7) multidataset_hpo-BEST7-fp64 8) multidataset_hpo-BEST8-fp64 9) multidataset_hpo-BEST9-fp64 10) multidataset_hpo-BEST10-fp64 Within each one of these folders, additional auxiliary log files are provided with descriptions about how the training proceeded. The lead PaiNN-model is contained inside "multidataset_hpo-BEST6-fp64". The file "mlp_branch_weights" contains the parameters of the multi-layer perceptron (MLP) used to reconcile the predictions of the 16 output decoding heads of the HydragNN architectures. The MLP takes in input the chemical composition of the atomistic structure and predicts averaging weights to linearly mix the predictions of each output decoding head toward consolidating them into a single one. The folder "1.1billion-structure-inference" contains 1.1 billion atomistic structures randomly generated. Each structures is associated with energy and forces predicted with the lead-PaiNN model combined with the MLP model for reconciliation of the multi-branch predictions generated by the 16 output decoding heads. The folder "1.1billion-structure-inference" contains 9,300 (*.tar.gz) subdirectories, one per Frontier compute node used to execute the inference at exascale. Once uncompressed, each (*.tar.gz) subdirectory contains an ADIOS2 (*.bp) file container, where each atomistic structure is stored as a PyTorch-Geometric Data object. The file "export_dataset_environment_variables.sh" contains the environment variables that need to be set before running the HydraGNN code to reproduce the results provided in this dataset release. The code that can be used to load the ADIOS2 files, load HydraGNN models, and run inference is available at: https://github.com/ORNL/HydraGNN/releases/tag/v5.0

36 MATERIALS SCIENCE↗
NASA NTRSDate not supplied

Combining Data with Physical Knowledge for Uncertainty Quantification in Certification and Reliability Analysis

Unifying empirical data with predictive models can enable engineering cost-savings through certification by analysis and reliability-based design. Both concepts require rigorous uncertainty quantification (UQ) and robust understanding and treatment of relevant physics. Combining sampling-based UQ algorithms with high-fidelity simulations creates a computational bottleneck that is often alleviated through the use of machine learning (ML). ML can be used to create computationally efficient surrogates for simulations of complex or high-dimensional physical interactions (e.g., multi-phase interactions associated with melt pools in laser powder bed fusion or spatially-dependent material properties in functionally graded materials). However, negative side effects of ML may include a lack of interpretability and negative correlation between event rarity and simulation accuracy due to a lack of training data. As such, it is important to infuse ML algorithms with physics-based guardrails to provide confidence in their predictions. This talk will provide a brief review of recent NASA research at this intersection of physics-based simulation, ML, and UQ with a focus on certification and reliability analysis.

uncertainty quantification↗
DOE OSTI2024

Learning linear optical circuits with coherent states

We analyze the energy and training data requirements for supervised learning of an M-mode linear optical circuit by minimizing an empirical risk defined solely from the action of the circuit on coherent states. When the linear optical circuit acts non-trivially only on k < M unknown modes (i.e. a linear optical k-junta), we provide an energy-efficient, adaptive algorithm that identifies the junta set and learns the circuit. We compare two schemes for allocating a total energy, E, to the learning algorithm. In the first scheme, each of the T random training coherent states has energy E/T. In the second scheme, a single random MT-mode coherent state with energy E is partitioned into T training coherent states. The latter scheme exhibits a polynomial advantage in training data size sufficient for convergence of the empirical risk to the full risk due to concentration of measure on the $(2MT-1)$-sphere. Specifically, generalization bounds for both schemes are proven, which indicate that for ε-approximation of the full risk by the empirical risk with high probability, $O(E^{2/3}M^{2/3}/\epsilon^{2/3})$ training states are sufficient for the first scheme and $O(E^{1/3}M^{1/3}/\epsilon^{2/3})$ training states are sufficient for the second scheme.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Certifiably Robust Neural ODE With Learning-Based Barrier Function

Neural Ordinary Differential Equations (ODEs) have gained traction in many applications. While recent studies have focused on empirically increasing the robustness of neural ODEs against natural or adversarial attacks, certified robustness is still lacking. In this work, we propose a framework for training a neural ODE using barrier functions and demonstrate improved robustness for classification problems. Finally, we further provide the first generalization guarantee of robustness against adversarial attacks using a wait-and-judge scenario approach.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

A Perspective on Traditional and Data Driven Electrochemical Modeling and Analysis

To understand the behavior of electrochemical systems, we need to reduce the dimensionality of the measured current-voltage-time (I-V-t) data by fitting models, thus enabling us to analyze and compare the governing physics. Traditionally, the process for this is an 'expert first' approach: defining the model and its explicit assumptions based on inductive reasoning or empirical observation, fitting small portions of the I-V-t data where assumptions are most valid or carefully designing experiments to enforce key assumptions, and then interpreting the model parameters. However, modern data-driven methods enable a new paradigm: a 'data first' approach, where the latent behaviors governing the system's measured response are identified directly using machine-learning models that optimize both model structure and parameters from the I-V-t data, guaranteeing that the learned model explains as much of the observed system response as possible. After model identification, the model can then be interrogated by an expert to connect observed behaviors with underlying physics. This talk will review several different types of electrochemical analysis (electrochemical impedance, differential voltage-capacity, electrochemical kinetics) and compare the traditional and data-driven methods for analyzing the data.

42 ENGINEERING↗
DOE OSTI2020

Toward fusion plasma scenario planning for NSTX-U using machine-learning-accelerated models

One of the most promising devices for realizing power production through nuclear fusion is the tokamak. To maximize performance, it is preferable that tokamak reactors achieve advanced operating scenarios characterized by good plasma confinement, improved magnetohydrodynamic (MHD) stability, and a largely non-inductively driven plasma current. Such scenarios could enable steady-state reactor operation with high \emph{fusion gain} --- the ratio of produced fusion power to the external power provided through the plasma boundary. Precise and robust control of the evolution of the plasma boundary shape as well as the spatial distribution of the plasma current, density, temperature, and rotation will be essential to achieving and maintaining such scenarios. The complexity of the evolution of tokamak plasmas, arising due to nonlinearities and coupling between various parameters, motivates the use of model-based control algorithms that can account for the system dynamics. In this work, a learning-based accelerated model trained on data from the National Spherical Torus Experiment Upgrade (NSTX-U) is employed to develop planning and control strategies for regulating the density and temperature profile evolution around desired trajectories. The proposed model combines empirical scaling laws developed across multiple devices with neural networks trained on empirical data from NSTX-U and a database of first-principles-based computationally intensive simulations. The reduced execution time of the accelerated model will enable practical application of optimization algorithms and reinforcement learning approaches for scenario planning and control development. An initial demonstration of applying optimization approaches to the learning-based model is presented, including a strategy for mitigating the effect of leaving the finite validity range of the accelerated model. The approach shows promise for actuator planning between experiments and in real-time.

machine learning↗
NASA NTRS2016

Detection of Chlorophyll and Leaf Area Index Dynamics from Sub-weekly Hyperspectral Imagery

Temporally rich hyperspectral time-series can provide unique time critical information on within-field variations in vegetation health and distribution needed by farmers to effectively optimize crop production. In this study, a dense time series of images were acquired from the Earth Observing-1 (EO-1) Hyperion sensor over an intensive farming area in the center of Saudi Arabia. After correction for atmospheric effects, optimal links between carefully selected explanatory hyperspectral vegetation indices and target vegetation characteristics were established using a machine learning approach. A dataset of in-situ measured leaf chlorophyll (Chll) and leaf area index (LAI), collected during five intensive field campaigns over a variety of crop types, were used to train the rule-based predictive models. The ability of the narrow-band hyperspectral reflectance information to robustly assess and discriminate dynamics in foliar biochemistry and biomass through empirical relationships were investigated. This also involved evaluations of the generalization and reproducibility of the predictions beyond the conditions of the training dataset. The very high temporal resolution of the satellite retrievals constituted a specifically intriguing feature that facilitated detection of total canopy Chl and LAI dynamics down to sub-weekly intervals. The study advocates the benefits associated with the availability of optimum spectral and temporal resolution spaceborne observations for agricultural management purposes.

Houborg, Rasmus↗
DOE OSTI2025

OpenCRUMS USA: An Open Machine Learning Framework for Characterizing Variability in Aerosol Reanalysis Data

Advances in artificial intelligence (AI) have called for exploring how these techniques can be used for exploring patterns in large climate datasets. To that regard, the U.S. Department of Energy AI for Earth System Predictability (AI4ESP) supported a pilot initiative called the Open Classification of Regimes in the Southeast USA (OpenCRUMS USA) project to explore how AI can be used to characterize modes of spatial variability in large climate datasets. For this study, we focus on comparing two methods for characterizing the modes of spatial variability of surface aerosol concentration over the Houston region: empirical orthogonal functions (EOFs) and layerwise relevance propagation (LRP) applied to a convolutional neural network (CNN) classifier. We show that EOF analysis typically attributes spatial variability modes that span all of southeast Texas, prohibiting the attribution of spatial variability to localized regions. However, using LRP on the CNN classifier resolves the explanatory parameters at a finer spatial resolution than EOFs. This allows for the attribution of the spatial variability of surface aerosols to local regions of organic carbon which was not possible using EOFs. In addition, the LRP analysis also suggests that synoptic-scale transport of dust is most prevalent during anticyclonic and pretrough synoptic conditions as categorized by self-organizing maps.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Multi-Source Machine Learning and Thermoplastics Enhanced Aerostructure Manufacturing (mTEAM)

RTX Technology Research Center (RTRC), together with Collins Aerospace (Collins) and Oak Ridge National Laboratory (ORNL) has developed an Artificial Intelligence (AI) / Machine Learning (ML) guided solution to advance the manufacturing and assembly of high performance and lightweight thermoplastic composite (TPC) aerospace products. The solution aims to lower risk, cost and lead time for induction heating based welding and consolidation processes for TPC structure. The cost and lead time of part and material specific process development for induction welding (IW) and induction consolidation will be reduced by replacing traditional empirical methods with optimization methods that merge AI/ML and physics-based process simulations and process experiments with sensing and controls. TPC-IW process development is empirical in nature, and uncertainties in material & process behavior exist near & far from the induction coil. Physics-based simulations can be leveraged directly for process optimization but can be too computationally expensive to run in high fidelity and real time to do robust process optimization. The key impact of successful TPC induction consolidation and welding is cost & lead time reduction for part & material specific consolidation and welding recipes. This is an enabler for more rapid deployment of TPC structures via joining assembly, which can reduce energy & cost intensive usage of autoclaves & ovens. The solution aimed to advance the U.S. Department of Energy’s interests in using thermoplastics and automation in composite manufacturing for improvement of products for existing markets via increased production speeds, reduced costs, and lowered use of energy. Welded TPC structures can offer significant weight & energy savings for high-value commercial aerospace & industrial applications compared to metal & thermoset composite structures assembled by mechanical fastening and/or adhesive bonding. The project was organized into two Budget Periods. Budget Period 1 (BP1) was 15 months and its goal was to perform ML process optimization framework development & deployment on lab-coupon aerostructure components. A Go/No-Go Review was performed at the end of BP1 to verify fulfilment of key tasks & milestones to justify a Go Decision to move into the next Budget Period. Budget Period 2 (BP2) was 12 months and its goal was the deployment of the ML framework for ML process optimization of pilot industrial scale aerostructure components. The overall project aim was to develop & demonstrate ML-enhanced modeling framework that learns process-property mapping from multiple data sources at different fidelities. During BP1, the team accomplished key tasks & milestones to demonstrate the concept of multi-source ML for TPC aerostructure consolidation and assembly. First, the team completed documentation of induction based TPC heating requirements including baseline metrics to compare measured results against. Next the team completed demonstration of data generation from physics-based simulations for ML surrogate model generation and demonstrated the integration of physics-based simulation data into multi-source AI/ML algorithms. In parallel, the team established the lab-coupon scale induction welding system and completed a process to label and reduce generated data from physics-based simulation and experiments for ML surrogate models to enable multi-source ML model training & testing. To complete BP1, the team integrated physics-based simulation data and experimental data into multi-source ML algorithms. This was based on the team completing ML deployment of the induction welding on a lab system at RTRC and AI/ML deployment on existing induction welding line at Collins. ORNL visited both Collins and RTRC sites to witness the TPC induction welding process. Then, ORNL designed and constructed a new version of their vision-based sensing system better adapted to acquire process signals of the TPC induction welding process for process anomaly and defect detection. In BP2, the team accomplished key tasks & milestones to scale up multi-source ML for TPC aerostructure consolidation and assembly from the lab-coupon scale to the pilot-industrial scale. In BP2, the team demonstrated real time anomaly & defect detection via experiments performed by ORNL & RTRC. The team completed ML-optimization heating trials for TPC induction consolidation at Collins, and the team confirmed pilot industrial scale experimental data from Collins was compatible with the developed ML pipeline from RTRC. The team completed sub-element scale ML process optimization demonstration at RTRC, where the team leveraged RTRC’s robotic TPC welding setup to de-risk the ML process optimization by performing ML analysis of recorded temperatures to account for complex part features. Then, the team applied its ML-derived control strategies and ML process optimization framework at Collins to the pilot-industrial scale on a demo skin-stiffener part representative of a nacelle aerostructure fan cowl section. The key innovation is the AI/ML framework enabling effective process development of high performance, lightweight, energy efficient TPCs for composite aircraft structures.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Time-series learning of latent-space dynamics for reduced-order model closure

In this work, we study the performance of long short-term memory networks (LSTMs) and neural ordinary differential equations (NODEs) in learning latent-space representations of dynamical equations for an advection-dominated problem given by the viscous Burgers equation. Our formulation is devised in a nonintrusive manner with an equation-free evolution of dynamics in a reduced space with the latter being obtained through a proper orthogonal decomposition. In addition, we leverage the sequential nature of learning for both LSTMs and NODEs to demonstrate their capability for closure in systems that are not completely resolved in the reduced space. We assess our hypothesis for two advection-dominated problems given by the viscous Burgers equation. We observe that both LSTMs and NODEs are able to reproduce the effects of the absent scales for our test cases more effectively than does intrusive dynamics evolution through a Galerkin projection. This result empirically suggests that time-series learning techniques implicitly leverage a memory kernel for coarse-grained system closure as is suggested through the Mori–Zwanzig formalism.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1992

Proceedings of the Workshop on Change of Representation and Problem Reformulation

The proceedings of the third Workshop on Change of representation and Problem Reformulation is presented. In contrast to the first two workshops, this workshop was focused on analytic or knowledge-based approaches, as opposed to statistical or empirical approaches called 'constructive induction'. The organizing committee believes that there is a potential for combining analytic and inductive approaches at a future date. However, it became apparent at the previous two workshops that the communities pursuing these different approaches are currently interested in largely non-overlapping issues. The constructive induction community has been holding its own workshops, principally in conjunction with the machine learning conference. While this workshop is more focused on analytic approaches, the organizing committee has made an effort to include more application domains. We have greatly expanded from the origins in the machine learning community. Participants in this workshop come from the full spectrum of AI application domains including planning, qualitative physics, software engineering, knowledge representation, and machine learning.

Lowry, Michael R.↗
DOE OSTI2023

Emulation of seismic-phase traveltimes with machine learning

SUMMARY We present a machine learning (ML) method for emulating seismic-phase traveltimes that are computed using a global-scale 3-D earth model and physics-based ray tracing. Accurate traveltime predictions based on 3-D earth models are known to reduce the bias of event location estimates, increase our ability to assign phase labels to seismic detections and associate detections to events. However, practical use of 3-D models is challenged by slow computational speed and the unwieldiness of pre-computed lookup tables that are often large and have prescribed computational grids. In this work, we train a ML emulator using pre-computed traveltimes, resulting in a compact and computationally fast way to approximate traveltimes that are based on a 3-D earth model. Our model is trained using approximately 850 million P-wave traveltimes that are based on the global LLNL-G3D-JPS model, which was developed for more accurate event location. The training-set consists of traveltimes between 10 393 global seismic stations and randomly sampled event locations that provide a prescribed, distance-dependent geographic sample density for each station. Prediction accuracy is dependent on event-station distance and whether the station was included in the training set. For stations included in the training set the mean absolute deviation (MAD) of the difference between traveltimes computed using ray tracing through the 3-D model and the ML emulator for local, regional, and teleseismic distances are 0.090, 0.125 and 0.121 s, respectively. For tested station locations not included in the training set, MAD values for the three distance ranges increase to 0.173, 0.219 and 0.210 s, respectively. Empirical traveltime residuals for a global reference data are indistinguishable when ML emulation or the 3-D model is used to compute traveltimes. This result holds regardless of whether the recording station is used in ML training or not.

58 GEOSCIENCES↗
DOE OSTI2025

2020 Budget Request for the DOE Computational Science Graduate Fellowship (CSGF) Grant

The Department of Energy Computational Science Graduate Fellowship (DOE CSGF) is essential for addressing the increasingly complex national workforce demands stemming from the growth of computational science and engineering challenges. Computational science and engineering (CSE) takes a multidisciplinary approach that utilizes scientific computing to tackle practical problems and provide technical tools across the spectrum of scientific discovery. The DOE CSGF specifically highlights high-performance computing (HPC) as a critical enabling technology in CSE, driving advancements in science and engineering that are vital to both the DOE and the broader economy. Over the past half-century, HPC has been an essential tool for DOE’s success. During this period, important missions, such as nuclear stockpile stewardship, have turned to HPC as an essential technology. Entire science disciplines have been transformed through the augmentation of scientific observation via HPC. At government laboratories, academic institutions, and in industry, DOE CSGF alumni are helping push traditional HPC boundaries while contributing to discoveries in high-energy physics, quantum information systems, fusion-reactor design, machine learning, additive manufacturing, nano materials for next-generation batteries and transistors, and advanced nuclear reactor modeling. In addition, HPC is used to address national health needs that will eventually point to cures both by helping cancer researchers manage and analyze huge troves of data, by simulating biological mechanisms, and by accelerating drug development. A 2023 report from the ASCAC Subcommittee on American Competitiveness and Innovation to the ASCR office, “Can the United States Maintain Its Leadership in High-Performance Computing?” says of the Program, “The CSGF program provides a barometer for disciplines that will be of interest to future DOE computing. Computational biology, machine learning, and quantum computing are among the subjects that began to swell in the ranks of CSGF applicants before the labs were hiring as high a percentage of employees in these categories.” The explosion of scientific and technological data has heightened the demand for advanced high-performance computing (HPC) to transform these data into meaningful scientific insights. As access to vast amounts of data increases, the fields of Machine Learning and Artificial Intelligence are experiencing a resurgence, enhancing the established practices of computational modeling and simulation. In its September 2020 subcommittee report on "AI/ML, Data Intensive Science, and High-Performance Computing," the DOE Advanced Scientific Computing Advisory Committee (ASCAC) specifically called for a fellowship program to train computational and data scientists to address exascale and data-intensive computing challenges. This integration of empirical and theoretical modeling will increasingly guide federal policymakers in making decisions that impact American society and future generations. It demands a workforce of highly skilled and intellectually agile computational scientists capable of navigating the rapid advancements in scientific computing within the DOE National Laboratory research environment. The DOE CSGF program has consistently addressed this critical need.

97 MATHEMATICS AND COMPUTING↗