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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
DOE OSTI2026

XMark: Reliable Multi-Bit Watermarking for LLM-Generated Texts

Multi-bit watermarking has emerged as a promising solution for embedding imperceptible binary messages into Large Language Model (LLM)-generated text, enabling reliable attribution and tracing of malicious usage of LLMs. Despite recent progress, existing methods still face key limitations: some become computationally infeasible for large messages, while others suffer from a poor trade-off between text quality and decoding accuracy. Moreover, the decoding accuracy of existing methods drops significantly when the number of tokens in the generated text is limited, a condition that frequently arises in practical usage. To address these challenges, we propose XMark, a novel method for encoding and decoding binary messages in LLM-generated texts. The unique design of XMark’s encoder produces a less distorted logit distribution for watermarked token generation, preserving text quality, and also enables its tailored decoder to reliably recover the encoded message with limited tokens. Extensive experiments across diverse downstream tasks show that XMark significantly improves decoding accuracy while preserving the quality of watermarked text, outperforming prior methods. The code will be made publicly available upon acceptance.

Xu, Jiahao [University of Nevada, Reno]↗
DOE OSTI2023

Learning diffractive optical communication around arbitrary opaque occlusions

Abstract Free-space optical communication becomes challenging when an occlusion blocks the light path. Here, we demonstrate a direct communication scheme, passing optical information around a fully opaque, arbitrarily shaped occlusion that partially or entirely occludes the transmitter’s field-of-view. In this scheme, an electronic neural network encoder and a passive, all-optical diffractive network-based decoder are jointly trained using deep learning to transfer the optical information of interest around the opaque occlusion of an arbitrary shape. Following its training, the encoder-decoder pair can communicate any arbitrary optical information around opaque occlusions, where the information decoding occurs at the speed of light propagation through passive light-matter interactions, with resilience against various unknown changes in the occlusion shape and size. We also validate this framework experimentally in the terahertz spectrum using a 3D-printed diffractive decoder. Scalable for operation in any wavelength regime, this scheme could be particularly useful in emerging high data-rate free-space communication systems.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Diagnostics of Mixed-State Topological Order and Breakdown of Quantum Memory

Topological quantum memory can protect information against local errors up to finite error thresholds. Such thresholds are usually determined based on the success of decoding algorithms rather than the intrinsic properties of the mixed states describing corrupted memories. Here we provide an intrinsic characterization of the breakdown of topological quantum memory, which both gives a bound on the performance of decoding algorithms and provides examples of topologically distinct mixed states. We employ three information-theoretical quantities that can be regarded as generalizations of the diagnostics of ground-state topological order, and serve as a definition for topological order in error-corrupted mixed states. We consider the topological contribution to entanglement negativity and two other metrics based on quantum relative entropy and coherent information. In the concrete example of the two-dimensional (2D) Toric code with local bit-flip and phase errors, we map three quantities to observables in 2D classical spin models and analytically show they all undergo a transition at the same error threshold. This threshold is an upper bound on that achieved in any decoding algorithm and is indeed saturated by that in the optimal decoding algorithm for the Toric code. Published by the American Physical Society 2024

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Rare events and Griffiths phases in topological quantum error correction

The performance of quantum error correcting (QEC) codes is often studied under the assumption of spatiotemporally uniform error rates. On the other hand, experimental implementations almost always produce heterogeneous error rates, in either space or time, as a result of effects such as imperfect fabrication and/or cosmic rays. It is therefore important to understand if and how their presence can affect the performance of QEC in qualitative ways. Here, in this work, we study the effects of nonuniform error rates in the representative examples of the 1D repetition code and the 2D toric code, focusing on when they have extended spatiotemporal correlations; these may arise, for instance, from rare events (such as cosmic rays) that temporarily elevate error rates over the entire code patch. These effects can be described in the corresponding statistical mechanics models for decoding, where long-range correlations in the error rates lead to extended rare regions of weaker coupling. For the 1D repetition code where the rare regions are linear, we find two distinct decodable phases: a conventional ordered phase in which logical failure rates decay exponentially with the code distance, and a rare-region dominated Griffiths phase in which failure rates are parametrically larger and decay as a stretched exponential. In particular, the latter phase is present when the error rates in the rare regions are above the bulk threshold. For the 2D toric code where the rare regions are planar, we find no decodable Griffiths phase: rare events which boost error rates above the bulk threshold lead to an asymptotic loss of threshold and failure to decode. Unpacking the failure mechanism implies that techniques for suppressing extended sequences of repeated rare events (which, without intervention, will be statistically present with high probability) will be crucial for QEC with the toric code.

classical statistical mechanics↗
DOE OSTI2026

White-Rabbit-Disciplined FPGA Readout for Fermilab Timing Events

Fermilab's accelerator timing links broadcast short event codes to thousands of devices at once, but the links themselves carry no absolute notion of time; that comes separately from a White Rabbit reference. This work builds the piece that ties the two together on a single board. On a Xilinx Kria KR260 (Zynq UltraScale+), the programmable logic decodes a real Fermilab TCLK link, stamps every event with an absolute White-Rabbit \{sec, ns\} UTC time, and reads the timestamped stream out over AXI4-Lite; a thin Linux process on the same die publishes each event into a Redis stream on the control network. To exercise the full chain on one board, the decoded events are re-encoded as gigabit ACLK, transmitted out an SFP+ optical port, looped back over a short fiber jumper, and decoded again on the same timeline, and are additionally mirrored as an ACLK-Lite Manchester waveform for benchtop probing. Across sustained, multi-day testing against real Fermilab TCLK, the pipeline has decoded, timestamped, and published hundreds of millions of events with practically zero loss, and folding the timestamped stream on the 60-second accelerator supercycle recovers the machine's periodic structure directly from the published data.

Rossel, Jacob [Fermilab; UC, Berkeley (main)] (ORC↗
DOE OSTI2025

NLR HPC Eagle GPU Node Metrics

Ganglia node metrics and iLO (Integrated Lights Out) power data captured from six representative Eagle GPU nodes The Eagle HPC operated at NLR from 2019 through 2024. Eagle was a 2,000-node, 8-petaflop system. This dataset is a representative sample of metrics for 6 of the GPU nodes. Each GPU node contained 2 CPUs and 2 GPUs. Data provided in compressed CSV format. Ganglia and iLO Power Time Series Fields ts: Timestamp dv: Device / Node - Rack and Unit - r103u17 == r(ack)103u(nit)17 mt: Metric (only present for Ganglia) vl: Value - Value in watts for iLO power (instantaneous value at sampling time) or specified Ganglia metric below Ganglia Metrics Metric name -- Metric description -- Unit cpu_aidle -- Percent of time since boot idle CPU -- Percent cpu_idle -- Percent CPU idle -- Percent cpu_nice -- Percent CPU nice -- Percent cpu_speed -- Speed in MHz of CPU -- MHz cpu_user -- Percent CPU user -- Percent cpu_wio -- The percentage of CPU Wait I/O -- Percent gpu0_bar1_memory -- Used GPU bar1 memory -- MB gpu0_decoder_util -- GPU decoder utilization -- Percent gpu0_ecc_db_error -- Total ECC error counts for the GPU -- Number gpu0_encoder_util -- GPU encoder utilization -- Percent gpu0_fan -- Fan speed -- RPM gpu0_fb_memory -- Used GPU framebuffer memory -- MB gpu0_graphics_clock_report -- Current clock speeds for the device -- MHz gpu0_mem_total -- Memory total -- MB gpu0_mem_util -- Memory utilization -- Percent gpu0_power_usage_report -- Power usage report -- Watts gpu0_temp -- GPU 1 temperature -- Celsius gpu1_bar1_memory -- Used GPU bar1 memory -- MB gpu1_decoder_util -- GPU decoder utilization -- Percent gpu1_ecc_db_error -- Total ECC error counts for the GPU -- Number gpu1_encoder_util -- GPU encoder utilization -- Percent gpu1_fan -- Fan speed -- RPM gpu1_fb_memory -- Used GPU framebuffer memory -- MB gpu1_graphics_clock_report -- Current clock speeds for the GPU -- MHz gpu1_mem_total -- Memory total -- MB gpu1_mem_util -- Memory utilization -- MB gpu1_power_usage_report -- Power usage report -- Watts gpu1_temp -- GPU 1 temperature -- Celsius ipmi_cpu1_temp -- CPU 1 temperature -- Celsius ipmi_cpu2_temp -- CPU 2 temperature -- Celsius ipmi_inlet_ambient_temp -- Temperature measured at intake -- Celsius ipmi_vr_p1_temp -- CPU 1 voltage regulator temperature -- Celsius ipmi_vr_p2_temp -- CPU 2 voltage regulator temperature -- Celsius mem_buffers -- Amount of buffered memory -- Bytes mem_cached -- Amount of cached memory -- Bytes mem_free -- Amount of available memory -- Bytes mem_shared -- Amount of shared memory -- Bytes mem_total -- Amount of available memory -- Bytes

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Encoding of symbols for a computer interconnect based on frequency of symbol values

Data are serially communicated over an interconnect between an encoder and a decoder. The encoder includes a first training unit to count a frequency of symbol values in symbol blocks of a set of N number of symbol blocks in an epoch. A circular shift unit of the encoder stores a set of most-recently-used (MRU) amplitude values. An XOR unit is coupled to the first training unit and the first circular shift unit as inputs and to the interconnect as output. A transmitter is coupled to the encoder XOR unit and the interconnect and thereby contemporaneously sends symbols and trains on the symbols. In a system, a device includes a receiver and decoder that receive, from the encoder, symbols over the interconnect. The decoder includes its own training unit for decoding the transmitted symbols.

SeyedzadehDelcheh, SeyedMohammad↗
DOE OSTI2021

Predictability of Localized Plasmonic Responses in Nanoparticle Assemblies

Design of nanoscale structures with desired optical properties is a key task for nanophotonics. In this work, the correlative relationship between local nanoparticle geometries and their plasmonic responses is established using encoder-decoder neural networks. In the im2spec network, the relationship between local particle geometries and local spectra is established via encoding the observed geometries to a small number of latent variables and subsequently decoding into plasmonic spectra; in the spec2im network, the relationship is reversed. Surprisingly, these reduced descriptions allow high-veracity predictions of local responses based on geometries for fixed compositions and surface chemical states. Analysis of the latent space distributions and the corresponding decoded and closest (in latent space) encoded images yields insight into the generative mechanisms of plasmonic interactions in the nanoparticle arrays. Ultimately, this approach creates a path toward determining configurations that yield the spectrum closest to the desired one, paving the way for stochastic design of nanoplasmonic structures.

nanoparticle arrays↗
DOE OSTI2026

NuGraph2 with context-aware inputs: physics-inspired improvements in semantic segmentation

Graph neural networks have recently shown strong promise for event reconstruction tasks in Liquid Argon Time Projection Chambers, yet their performance remains limited for underrepresented classes of particles, such as Michel electrons. In this work, we investigate physics-informed strategies to improve semantic segmentation within the NuGraph2 architecture. We explore three complementary approaches: (i) enriching the input representation with context-aware features derived from detector geometry and track continuity, (ii) introducing auxiliary decoders to capture class-level correlations, and (iii) incorporating energy-based regularization terms motivated by Michel electron energy distributions. Experiments on MicroBooNE public datasets show that physics-inspired feature augmentation yields the largest gains, particularly boosting Michel electron precision and recall by disentangling overlapping latent space regions. In contrast, auxiliary decoders and energy-regularization terms provided limited improvements, partly due to the hit-level nature of NuGraph2, which lacks explicit particle- or event-level representations. Our findings highlight that embedding physics context directly into node-level inputs is more effective than imposing task-specific auxiliary losses, and suggest that future hierarchical architectures such as NuGraph3, with explicit particle- and event-level reasoning, will provide a more natural setting for advanced decoders and physics-based regularization. The code for this work is publicly available on Github at https://github.com/vitorgrizzi/nugraph_phys/tree/main_phys.

Other Experiments↗
DOE OSTI2021

Adaptive machine learning for time-varying systems: low dimensional latent space tuning

Machine learning (ML) tools such as encoder-decoder convolutional neural networks (CNN) can represent incredibly complex nonlinear functions which map between combinations of images and scalars. For example, CNNs can be used to map combinations of accelerator parameters and images which are 2D projections of the 6D phase space distributions of charged particle beams as they are transported between various particle accelerator locations. Despite their strengths, applying ML to time-varying systems, or systems with shifting distributions, is an open problem, especially for large systems for which collecting new data for re-training is impractical or interrupts operations. Particle accelerators are one example of large time-varying systems for which collecting detailed training data requires lengthy dedicated beam measurements which may no longer be available during regular operations. We present a novel method of adaptive ML for time-varying systems. Our approach is to map very high (N ≈ 100k) dimensional inputs (a combination of scalar parameters and images) into the low dimensional (N ≈ 2) latent space at the output of the encoder section of an encoder-decoder CNN. We then actively tune the low dimensional latent space-based representation of complex system dynamics by the addition of an adaptively tuned feedback vector directly before the decoder sections builds back up to our image-based high-dimensional phase space density representations. This method allows us to learn correlations within and to quickly tune the characteristics of incredibly large parameter space systems and to track their evolution in real time based on feedback without massive new data sets for re-training. We demonstrate that our method can accurately predict and track the phase space of charged particle beams at various locations in a particle accelerator by adaptively adjusting in real-time while the unknown input beam distribution of the accelerator is changing in shape, charge, and offset and while the RF system of the accelerator itself is also changing in an unpredictable way. For FACET-II we demonstrate that such an approach has the potential to use transverse deflecting cavity and energy spread spectrum beam measurements to accurately predict 2D projections of the 6D phase space of the electron beam at the plasma wakefield acceleration interaction point where such diagnostics are unavailable.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

Learning PDFs through interpretable latent representations in Mellin space

Representing the parton distribution functions (PDFs) of the proton and other hadrons through flexible, high-fidelity parametrizations has been a long-standing goal of particle physics phenomenology. This is particularly true since the chosen parametrization methodology can play an influential role in the ultimate PDF uncertainties as extracted in QCD global analyses; these, in turn, are often determinative of the reach of experiments at the LHC and other facilities to nonstandard physics, including at large 𝑥, where parametrization effects can be significant. In this study, we explore a series of encoder-decoder machine-learning (ML) models with various neural-network topologies as efficient means of reconstructing PDFs from meaningful information stored in an interpretable latent space. Given recent effort to pioneer synergies between QCD analyses and lattice-gauge calculations, we formulate a latent representation based on the behavior of PDFs in Mellin space, i.e., their integrated moments, and test the ability of various models to decode PDFs from this information faithfully. We introduce a numerical package, PDFdecoder, which implements several encoder-decoder models to reconstruct PDFs with high fidelity and use this end-to-end tool to explore how such neural-network-based models might connect PDF parametrizations to underlying properties like their Mellin moments. We additionally dissect patterns of learned correlations between encoded Mellin moments and reconstructed PDFs that suggest opportunities for further improvements to ML-based approaches to PDF parametrizations and uncertainty quantification.

Machine learning↗
DOE OSTI2026

Leveraging Qubit Loss Detection in Fault-Tolerant Quantum Algorithms

Qubit loss errors constitute a dominant source of noise in many quantum hardware systems, particularly in neutral-atom quantum computers. We develop a theoretical framework to effectively detect and correct loss errors in logical algorithms and leverage such loss information in decoding. Considering general quantum error correction codes and logical circuits, we introduce a delayed-erasure decoder for experimentally motivated error models which leverages information from delayed loss detection to accurately correct loss errors, even when the precise moment of the error is unknown. Using this decoder, we identify strategies for detecting and correcting loss errors based on the logical circuit structure. For deep circuits prior to logical measurement, we explore methods to integrate loss detection into syndrome extraction with minimal overhead, identifying optimal strategies depending on the qubit loss fraction in the noise and hardware capabilities. In contrast, we find that many key algorithmic subroutines involve frequent gate teleportation, shortening the circuit depth before logical measurement and naturally replacing qubits with no additional experimental overhead. We simulate this setting using a toy model algorithm for small-angle synthesis and find a significant performance improvement as the loss fraction increases. These results provide a path forward for advancing large-scale fault-tolerant quantum computation in systems with loss error detection.

atoms↗
DOE OSTI2021

From CAN to ROS: A Monitoring and Data Recording Bridge

The Controller Area Network (CAN) bus protocol is used in modern vehicles for sharing messages between several control units within a vehicle. CAN bus messages are encoded with unknown scheme and decoding these messages provide unlimited access to valuable information that is used in many autonomous vehicles applications. This paper proposes a ROS based package (CAN-to-ROS) for monitoring, recording, and real-time and offline decoding of CAN bus messages. The package is developed in the ROS framework to add modularity and ease of integration with other software, and it is written in C++ to guarantee speed of the execution during run-time. For realtime decoding of CAN bus data, CAN-to-ROS package used in conjunction with other library called Libpanda that provide access to CAN bus message from a vehicle. The package was evaluated and tested on a Raspberry Pi with real CAN bus data from a Toyota RAV4. The results confirm the capabilities of CAN-to-ROS package and resulted in using the package in other research projects.

Elmadani, Safwan↗
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↗
DOE OSTI2025

MSU IETC ML for Modbus (AN EDGE)

This study explores machine learning for decoding Modbus RTU data using K-Nearest Neighbors (KNN) models. An initial KNN model trained on 8,000 packets achieved 95.15% accuracy. Although ML improves generalization, accuracy still falls short of deterministic methods. These findings have implications for Modbus traffic analysis, intrusion detection in industrial networks, and adaptive error correction in real-time monitoring systems. By refining ML-based decoding, future work could enable more efficient anomaly detection and predictive maintenance in industrial automation and cybersecurity applications.

Communication Protocol↗
DOE OSTI2026

Mapping resonant inelastic x-ray scattering onto electronic structure of iridium compounds

Resonant inelastic X-ray scattering (RIXS) is an indispensable tool that can selectively probe the electronic structure of active sites in energy conversion systems, for example, iridium oxides. However, decoding the RIXS spectra remains challenging due to its inherently complex many-body interactions. Here, we analyze Ir L 3 edge RIXS spectra of Ir, IrCl 3 , and IrO 2 , employing the joint density of states (JDOS) calculated directly from electronic band-structure calculations. The overall energy-loss features in the RIXS spectra are well reproduced by the JDOS, reaffirming the close correspondence between electron–hole excitations and RIXS spectra observed in prior studies. Intriguingly, the RIXS spectra above ∼4 eV in metallic Ir and IrO 2 follow a power-law behavior, 𝐼 RIXS ~Δ −𝑝 , where Δ is the energy loss and p is the associated power-law exponent. This is consistent with edge-singularity behavior commonly found in resonant X-ray scattering from metallic samples. Furthermore, orbital-projected JDOS enables a decomposition of the IrO 2 spectrum into specific dd transitions, providing a clear interpretation of orbital excitations and an efficient strategy for decoding RIXS spectra in iridium-based energy conversion systems.

5d↗
DOE OSTI2026

Physicochemical and Performance Characterization of Six Commercial Organic Solvent Nanofiltration Membranes

This work introduces a novel, gradient-free metamaterial design method based on Gaussian process regression to represent the density field of a unit cell. The dimension of the design space is determined by the covariance matrix dimension in the Gaussian process regression. We propose compressing this matrix using an autoencoder, enabling the decoder to generate the density field and effectively reduce the originally large design space to a lower-dimensional subspace. In this compressed space, we employ an active learning method, Bayesian Adaptive Direct Search (BADS), for efficient exploration of the design space. We demonstrate that for simple 2D designs aimed at maximizing unit cell stiffness, our method yields results comparable to those of standard topology optimization. Furthermore, we extend our approach to various mechanical problems, from linear elasticity to hyperelastic large deformation and elasto-plasticity under finite deformation, to 3D metamaterial design. This illustrates the method’s versatility and effectiveness across a range of applications.

Wu, Haoran↗
DOE OSTI2023

Robust deep learning framework for constitutive relations modeling

Modeling the full-range deformation behaviors of materials under complex loading and materials conditions is a significant challenge for constitutive relations (CRs) modeling. Here, we propose a general encoder-decoder deep learning framework that can model high-dimensional stress-strain data and complex loading histories with robustness and universal capability. The framework employs an encoder to project high-dimensional input information (e.g., loading history, loading conditions, and materials information) to a lower-dimensional hidden space and a decoder to map the hidden representation to the stress of interest. We evaluated various encoder architectures, including gated recurrent unit (GRU), GRU with attention, temporal convolutional network (TCN), and the Transformer encoder, on two complex stress-strain datasets that were designed to include a wide range of complex loading histories and loading conditions. All architectures achieved excellent test results with an root-mean-square error (RMSE) below 1 MPa. Additionally, we analyzed the capability of the different architectures to make predictions on out-of-domain applications, with an uncertainty estimation based on deep ensembles. The proposed approach provides a robust alternative to empirical/semi-empirical models for CRs modeling, offering the potential for more accurate and efficient materials design and optimization.

36 MATERIALS SCIENCE↗