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At least 1,297 records · Page 72
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Analytical gradients for molecular-orbital-based machine learning

We report molecular-orbital-based machine learning (MOB-ML) enables the prediction of accurate correlation energies at the cost of obtaining molecular orbitals. Here, we present the derivation, implementation, and numerical demonstration of MOB-ML analytical nuclear gradients, which are formulated in a general Lagrangian framework to enforce orthogonality, localization, and Brillouin constraints on the molecular orbitals. The MOB-ML gradient framework is general with respect to the regression technique (e.g., Gaussian process regression or neural networks) and the MOB feature design. We show that MOB-ML gradients are highly accurate compared to other ML methods on the ISO17 dataset while only being trained on energies for hundreds of molecules compared to energies and gradients for hundreds of thousands of molecules for the other ML methods. The MOB-ML gradients are also shown to yield accurate optimized structures at a computational cost for the gradient evaluation that is comparable to a density-corrected density functional theory calculation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Assessment of fine-tuned large language models for real-world chemistry and material science applications

The current generation of large language models (LLMs) has limited chemical knowledge. Recently, it has been shown that these LLMs can learn and predict chemical properties through fine-tuning. Using natural language to train machine learning models opens doors to a wider chemical audience, as field-specific featurization techniques can be omitted. In this work, we explore the potential and limitations of this approach. We studied the performance of fine-tuning three open-source LLMs (GPT-J-6B, Llama-3.1-8B, and Mistral-7B) for a range of different chemical questions. We benchmark their performances against “traditional” machine learning models and find that, in most cases, the fine-tuning approach is superior for a simple classification problem. Depending on the size of the dataset and the type of questions, we also successfully address more sophisticated problems. The most important conclusions of this work are that, for all datasets considered, their conversion into an LLM fine-tuning training set is straightforward and that fine-tuning with even relatively small datasets leads to predictive models. These results suggest that the systematic use of LLMs to guide experiments and simulations will be a powerful technique in any research study, significantly reducing unnecessary experiments or computations.

Van Herck, Joren↗
DOE OSTI2025

Real-time tracking and analysis of gas bubble dynamics in laser powder bed fusion using in-situ X-ray characterization and machine learning

Porosity defects remain a significant challenge in the laser powder bed fusion (LPBF) process, adversely affecting the mechanical properties and reliability of additively manufactured components. Here, this study investigates the real-time formation and trajectory of gas bubbles during LPBF of Al6061 alloy using advanced in-situ X-ray characterization and machine learning. The unsupervised Gaussian mixture model and particle tracking algorithm developed are able to precisely track and quantify the properties of gas bubbles and keyhole pores. Our analysis identified five distinct types of gas bubble formation and movement patterns, emphasizing the diverse origins and behaviors of these defects. It enables precise quantification of trajectories, velocities, and morphological changes of gas bubbles, offering a granular view of the subsurface dynamics within the melt pool. Additionally, we explored keyhole-induced pore dynamics, revealing the critical role of keyhole oscillation and collapse for the formation of both large and small gas pores. It defines four different regions of gas bubble movement within the melt pool, providing a clearer understanding of how local fluid dynamics affect pore behavior. The results underscore the importance of integrating in-situ experimental observation and automated machine learning to develop a more robust predictive model for defect formation in LPBF.

In-situ X-ray imaging↗
DOE OSTI2025

Transformation rate maps of dissolved organic carbon in the contiguous US

Riverine dissolved organic carbon (DOC) plays a vital role in regional and global carbon cycles. However, the processes of DOC conversion from soil organic carbon (SOC) and leaching into rivers are insufficiently understood, inconsistently represented, and poorly parameterized, particularly in land surface and Earth system models. As a first attempt to fill this gap, we propose a generic formula that directly connects SOC concentration with DOC concentration in headwater streams, where a single parameter, the transformation rate from SOC in the soil to DOC leaching flux (P r ), accounts for the overall processes governing SOC conversion to DOC and leaching from soils (along with runoff) into headwater streams. We then derive high-resolution P r maps over the contiguous US (CONUS) using SOC data from two different sources: the Harmonized World Soil Database v1.2 (HWSD) and SoilGrids 2.0. Both maps are developed following the same five major steps: (1) selecting independent catchments where observed riverine DOC data are available with reasonable quality; (2) estimating catchment-average SOC for the independent catchments; (3) estimating the P r values for these catchments based on the generic formula and catchment-average SOC; (4) developing a predictive model of P r with machine learning (ML) techniques and catchment-scale climate, hydrology, geology, and other attributes; and (5) deriving a national map of P r based on the ML model. For evaluation, we compare the DOC concentration derived using the P r map and the observed DOC concentration values at evaluation catchments. The resulting mean absolute scaled error and coefficient of determination are 0.73 and 0.47 for the HWSD-based model and 0.58 and 0.72 for the SoilGrids-based model, respectively, suggesting the effectiveness of the overall methodology. Efforts to constrain uncertainty and evaluate sensitivity of P r to different factors are discussed. To illustrate the use of such maps, we derive a riverine DOC concentration reanalysis dataset over CONUS. The two P r maps, robustly derived and empirically validated, lay a critical cornerstone for better simulating the terrestrial carbon cycle in land surface and Earth system models. Our findings not only set a foundation for improving our predictive understanding of the terrestrial carbon cycle at the regional and global scales, but also hold promises for informing policy decisions related to decarbonization and climate change mitigation. The data presented in this study are publicly available at https://doi.org/10.5281/zenodo.14563816 (Li et al., 2024).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Machine learning-based discovery of molecular descriptors that control polymer gas permeation

While machine learning has found increasing use in predicting the properties of polymeric materials with only a knowledge of chain architecture, determining the molecular factors underpinning properties (“interpretable AI”) has remained less well explored. We show that encoding chain chemistry in commonly employed formats, e.g., binary-valued fingerprints, leads to uniqueness issues during the hashing process to save storage space. This is because the hashing algorithm can map several chemical moieties into the same bit. These issues carry over into the ML algorithms, especially for “inverse” design and interpretable AI, and cannot be avoided by changing the length of the fingerprint. Using MACCS key featurizations of monomer repeats resolves some of these issues, and we show that a few substructures consistently appear in top features for maximizing permeability across several gases and ML models. These are carbon–carbon double bonds (as in polyacetylenes) especially when they are associated with methyl groups (found in branching architectures). Here these results, derived from the limited data set of ~ 500 polymers with experimental gas permeation data, are in agreement with physical insight and thus provide a robust foundation which could further enable study of these material classes through detailed experiments and simulations.

36 MATERIALS SCIENCE↗
DOE OSTI2026

EC-Bench: A Benchmark for Enzyme Commission Number Prediction

Enzymes are proteins that catalyze specific biochemical reactions in cells. Enzyme Commission (EC) numbers are used to annotate enzymes in a four-level hierarchy that classifies enzymes based on the specific chemical reactions they catalyze. Accurate EC number prediction is essential for understanding enzyme functions. Despite the availability of numerous methods for predicting EC numbers from protein sequences, there is no unified framework for evaluating and studying such methods systematically. This gap limits the ability of the community to identify the most effective approaches for enzyme annotation. We introduce EC-Bench, a benchmark for EC number prediction, consisting of 1) an initial representative set of existing methods (including homology-based, deep learning, contrastive learning, and language model methods), 2) existing and novel accuracy and efficiency performance metrics, and 3) selected datasets to allow for comprehensive comparative study. EC-Bench is open-source and provides a framework for researchers to not only compare among existing methods objectively under uniform conditions, but also to introduce and effectively evaluate performance of new methods in a comparative framework. To demonstrate the utility of EC-Bench, we perform extensive experimentation to compare the existing EC number prediction methods and establish their advantages and disadvantages in a variety of prediction tasks, namely “exact EC number prediction”, “EC number completion” and (partial or additional) “EC number recommendation”. We find wide variation in the performance of different methods, but also subtle but potentially useful differences in the performance of different methods across tasks and for different parts of the EC hierarchy.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Interpretable machine learning for knowledge generation in heterogeneous catalysis

Most applications of machine learning in heterogeneous catalysis thus far have used black-box models to predict computable physical properties (descriptors), such as adsorption or formation energies, that can be related to catalytic performance (that is, activity or stability). Here, extracting meaningful physical insights from these black-box models has proved challenging, as the internal logic of these black-box models is not readily interpretable due to their high degree of complexity. Interpretable machine learning methods that merge the predictive capacity of black-box models with the physical interpretability of physics-based models offer an alternative to black-box models. In this Perspective, we discuss the various interpretable machine learning methods available to catalysis researchers, highlight the potential of interpretable machine learning to accelerate hypothesis formation and knowledge generation, and outline critical challenges and opportunities for interpretable machine learning in heterogeneous catalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Estimating Subhourly Inverter Clipping Loss From Satellite-Derived Irradiance Data

Photovoltaic system production simulations are conventionally run using hourly weather datasets. Hourly simulations are sufficiently accurate to predict the majority of long-term system behavior but cannot resolve high-frequency effects like inverter clipping caused by short-duration irradiance variability. Direct modeling of this subhourly clipping error is only possible for the few locations with high-resolution irradiance datasets. This paper describes a method of predicting the magnitude of this error using a machine learning regressor ensemble model, comprised of a random forest and an XGBoost model, and 30-minute satellite irradiance data. The method predicts a correction for each 30-minute interval with the potential to roll up into 60-minute corrections to match an hourly energy model. The model is trained and validated at locations where the error can be directly simulated from 1-minute ground data. The validation shows low bias at most ground station locations. The model is also applied to gridded satellite irradiance to produce a heatmap of the estimated clipping error across the United States. Finally, the relative importance of each predictor satellite variable is retrieved from the model and discussed.

41 EE - Solar Energy Technologies Office (EE-4S)↗
DOE OSTI2025

High Fidelity Digital Twins for BWRX-300 Critical Systems

This project developed and demonstrated digital-twin technology for advanced nuclear systems under the ARPA-E GEMINA program, with a focus on the BWRX-300 small modular reactor. The primary objective was to reduce operation and maintenance (O&M) costs through predictive health monitoring and model-based fault detection. The project combined MIT’s high-fidelity physics models and machine-learning and digital-twin algorithms, and GE Hitachi’s digital-twin algorithms and operational expertise to build physics-based digital twins capable of real-time system monitoring and maintenance scheduling.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Overview of leakage scenarios in supervised machine learning

Machine learning (ML) provides powerful tools for predictive modeling. ML’s popularity stems from the promise of sample-level prediction with applications across a variety of fields from physics and marketing to healthcare. However, if not properly implemented and evaluated, ML pipelines may contain leakage typically resulting in overoptimistic performance estimates and failure to generalize to new data. This can have severe negative financial and societal implications. Our aim is to expand understanding associated with causes leading to leakage when designing, implementing, and evaluating ML pipelines. Illustrated by concrete examples, we provide a comprehensive overview and discussion of various types of leakage that may arise in ML pipelines.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Data-Driven Model Predictive Control for Temperature Management of Heat Pipe Microreactor

A data-driven model predictive control (MPC) was developed to enable the self-regulating capability of heat pipe (HP) nuclear microreactors. The MPC can proactively respond to potential disturbances of HP microreactors using three approaches for system identifications: linear state-space model, feedforward neural network, and recurrent neural networks with long short-term memory units. We present numerical results of data-driven MPCs to control the temperatures of selected HPs in a 37-HP test article. Our results show qualitatively that all data-driven MPCs produced similar control actions, while quantitatively, with artificial neural nets (especially feedforward neural nets), MPC can better follow drastic changes in setpoints with small errors.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

Implementation of AI/DEEP learning disruption predictor into a plasma control system

Abstract This paper reports on advances in the state‐of‐the‐art deep learning disruption prediction models based on the Fusion Recurrent Neural Network (FRNN) originally introduced in a 2019 NATURE publication [ https://doi.org/10.1038/s41586‐019‐1116‐4 ]. In particular, the predictor now features not only the “disruption score,” as an indicator of the probability of an imminent disruption, but also a “sensitivity score” in real time to indicate the underlying reasons for the imminent disruption. This adds valuable physics interpretability for the deep learning model and can provide helpful guidance for control actuators now implemented into a modern plasma control system (PCS). The advance is a significant step forward in moving from modern deep learning disruption prediction to real‐time control and brings novel AI‐enabled capabilities relevant for application to the future burning plasma ITER system. Our analyses use large amounts of data from JET and DIII‐D vetted in the earlier NATURE publication. In addition to “when” a shot is predicted to disrupt, this paper addresses reasons “why” by carrying out sensitivity studies. FRNN is accordingly extended to use more channels of information, including measured DIII‐D signals such as (i) the “n1rms” signal that is correlated with the n = 1 modes with finite frequency, including neoclassical tearing mode and sawtooth dynamics; (ii) the bolometer data indicative of plasma impurity control; and (iii) “q‐min”—the minimum value of the safety factor relevant to the key physics of kink modes. The additional channels and interpretability features expand the ability of the deep learning FRNN software to provide information about disruption subcategories as well as more precise and direct guidance for the actuators in a PCS.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Feature engineering descriptors, transforms, and machine learning for grain boundaries and variable-sized atom clusters

Abstract Obtaining microscopic structure-property relationships for grain boundaries is challenging due to their complex atomic structures. Recent efforts use machine learning to derive these relationships, but the way the atomic grain boundary structure is represented can have a significant impact on the predictions. Key steps for property prediction common to grain boundaries and other variable-sized atom clustered structures include: (1) describing the atomic structure as a feature matrix, (2) transforming the variable-sized feature matrix to a fixed length common to all structures, and (3) applying a machine learning algorithm to predict properties from the transformed matrices. We examine how these steps and different combinations of engineered features impact the accuracy of grain boundary energy predictions using a database of over 7000 grain boundaries. Additionally, we assess how different engineered features support interpretability, offering insights into the physics of the structure-property relationships.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Correlative multimodal chemical imaging via machine learning

Machine learning approach can combine mass spectral imaging (MSI) techniques, one with low spatial resolution but intact molecular spectra and the other with nanometer spatial resolution but fragmented molecular signatures, to predict molecular MSI spectra with submicron spatial resolution. The machine learning approach can perform transformations on the spectral image data of the two MSI techniques to reduce dimensionality, and using a correlation technique, find relationships between the transformed spectral image data. The determined relationships can be used to generate MSI spectra of desired resolution.

Ovchinnikova, Olga S.↗
DOE OSTI2020

On Performance Prediction of Big Data Transfer in High-performance Networks

Big data generated by large-scale scientific and industrial applications need to be transferred between different geographical locations for remote storage, processing, and analysis. High-speed dedicated connections provisioned in High-performance Networks (HPNs) are increasingly utilized to carry out such big data transfer. HPN management highly relies on an important capability of performance (mainly throughput) prediction to reserve sufficient bandwidth and meanwhile avoid over-provisioning that may result in unnecessary resource waste. This capability is critical to improving the resource (mainly bandwidth) utilization of dedicated connections and meeting various user requests for data transfer. Conventional methods conduct performance prediction by fitting prior observed transfer history with predefined loss functions, without considering unobservable latent factors such as competing loads on end hosts. Such latent factors also have a significant impact on the application-level data transfer performance, which may result in an inaccurate prediction model. In this paper, we first investigate the impact of latent factors and propose a clustering-based method to eliminate their negative impact on performance prediction. We then develop a robust machine learning-based performance predictor by: i) incorporating the proposed latent factor elimination method into data preprocessing, and ii) adopting a customized domain guided loss function. Extensive experimental results show that our predictor achieves significantly higher prediction accuracy than several other state-of-the-art methods.

Liu, Wuji↗
DOE OSTI2022

Dynamic energy system modeling using hybrid physics-based and machine learning encoder–decoder models

Three model configurations are presented for multi-step time series predictions of the heat absorbed by the water and steam in a thermal power plant. The models predict over horizons of 2, 4, and 6 steps into the future, where each step is a 5-minute increment. The evaluated models are a pure machine learning model, a novel hybrid machine learning and physics-based model, and the hybrid model with an incomplete dataset. The hybrid model deconstructs the machine learning into individual boiler heat absorption units: economizer, water wall, superheater, and reheater. Each configuration uses a gated recurrent unit (GRU) or a GRU-based encoder–decoder as the deep learning architecture. Mean squared error is used to evaluate the models compared to target values. The encoder–decoder architecture is over 11% more accurate than the GRU only models. The hybrid model with the incomplete dataset highlights the importance of the manipulated variables to the system. The hybrid model, compared to the pure machine learning model, is over 10% more accurate on average over 20 iterations of each model. Automatic differentiation is applied to the hybrid model to perform a local sensitivity analysis to identify the most impactful of the 72 manipulated variables on the heat absorbed in the boiler. The models and sensitivity analyses are used in a discussion about optimizing the thermal power plant.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2026

Deep generative learning of magnetic frustration in artificial spin ice from magnetic force microscopy images

Increasingly large datasets of microscopic images with nanoscale resolution facilitate the development of machine learning methods to identify and analyze subtle physical phenomena embedded within the images. In this work, microscopic images of honeycomb lattice spin-ice samples serve as datasets from which we automate the calculation of net magnetic moments and directional orientations of spin-ice configurations. In the first stage of our workflow, machine learning models are trained to accurately predict magnetic moments and directions within spin-ice structures. Variational Autoencoders (VAEs), an emergent unsupervised deep learning technique, are employed to generate high-quality synthetic magnetic force microscopy (MFM) images and extract latent feature representations, thereby reducing experimental and segmentation errors. The second stage of proposed methodology enables precise identification and prediction of frustrated vertices and nanomagnetic segments, effectively correlating structural and functional aspects of microscopic images. This facilitates the design of optimized spin-ice configurations with controlled frustration patterns, enabling potential on-demand synthesis.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Explaining System-Level Prognostics with Established Machine Learning Methods

System-level prognostics is crucial for ensuring reliability and enabling predictive maintenance in complex systems with interconnected components. This study presents a framework that integrates data-driven methods to predict the remaining useful life (RUL) of a subsystem under multiple and concurrent faults within a nuclear power plant system with explainable artificial intelligence (XAI). A nuclear power plant (NPP) operation was simulated to model the degradation behavior of NPP components, and four machine learning models—Gradient Boosting Regressor (GBR), Support Vector Regressor (SVR), Fully Connected Neural Network (FCNN), and Long Short-Term Memory (LSTM)—were evaluated for prognostics with a novel system RUL parameter. The LSTM model demonstrated potential superior repeatability, while SHAP (SHapley Additive exPlanations) for explainability provided consistent and trustworthy global explanations. In contrast, LIME (Local Interpretable Model-agnostic Explanations) offered localized interpretability but showed reduced stability for sequential data. Key findings include the interplay between component-level degradation and system-wide performance, with LSTM effectively capturing these dynamics through sequence-level predictions. The XAI techniques enhanced transparency by identifying critical features influencing model predictions and aligning with domain knowledge. Furthermore, this framework has significant implications for improving trust and understanding in predictive maintenance, particularly in safety-critical industries like nuclear energy.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗