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At least 703 records · Page 39
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Acceleration of Power System Dynamic Simulations Using a Deep Equilibrium Layer and Neural ODE Surrogate

The dominant paradigm for power system dynamic simulation is to build system-level simulations by combining physics-based models of individual components. The sheer size of the system along with the rapid integration of inverter-based resources exacerbates the computational burden of running time domain simulations. Here, in this paper, we propose a data-driven surrogate model based on implicit machine learningspecifically deep equilibrium layers and neural ordinary differential equationsto learn a reduced order model of a portion of the full underlying system. The data-driven surrogate achieves similar accuracy and reduction in simulation time compared to a physics-based surrogate, without the constraint of requiring detailed knowledge of the underlying dynamic models. This work also establishes key requirements needed to integrate the surrogate into existing simulation workflows; the proposed surrogate is initialized to a steady state operating point that matches the power flow solution by design.

Neural ordinary differential equations↗
NASA NTRSDate not supplied

Improving Access to the GEOS Composition Forecast Model with API Development and Ingestion into Google Earth Engine

The GEOS Composition Forecast (GEOS-CF) model produces forecast and historical estimates of atmospheric composition and meteorology fields, which provide useful insight into air quality issues and events. In a year for which Canadian wildfires created adverse air quality conditions in the eastern United States, access to model fields such as PM2.5 are in high demand. The GEOS-CF team at the NASA Global Modeling and Assimilation Office (GMAO) first developed in-house solutions to improve data access via the CF API, and recently partnered with Google to ingest a collated set of model diagnostics into the Google Earth Engine (GEE) data repository. GEOS-CF model output is also being ingested into AWS storage. Creating these various open access points to GEOS-CF model diagnostics provides the public with an opportunity to easily interact with air quality information. Users are able to use a temporally consistent global grid of air quality fields in machine learning applications, mapping tools, and data informatics. Hosting GEOS-CF forecasts and the historical timeseries of these chemistry and meteorology fields in GEE allows users to create dynamic JavaScript-based air quality applications in the GEE code editor. GEOS-CF users can also access the model output via the GEE Python application programming interface (API), making it easy to perform various analyses with Python. This presentation will show two examples of accessing the GEOS-CF model through GEE. The first is an example application made in the GEE code editor which allows users to view time series plots and downscaled maps of surface level NO 2 . The second example exhibits using the GEE Python API to create a machine learning model to temporally gap-fill between air quality observations. These examples are an introduction to the many possible benefits of having open access to the GEOS-CF model through multiple platforms.

Callum Wayman↗
DOE OSTI2022

Anthropogenically driven climate and landscape change effects on inland water carbon dynamics: What have we learned and where are we going?

Inland waters serve as important hydrological connections between the terrestrial landscape and oceans but are often overlooked in global carbon (C) budgets and Earth System Models. Terrestrially derived C entering inland waters from the watershed can be transported to oceans but over 83% is either buried in sediments or emitted to the atmosphere before reaching oceans. Anthropogenic pressures such as climate and landscape changes are altering the magnitude of these C fluxes in inland waters. Here, we synthesize the most recent estimates of C fluxes and the differential contributions across inland waterbody types (rivers, streams, lakes, reservoirs, and ponds), including recent measurements that incorporate improved sampling methods, small waterbodies, and dried areas. Across all inland waters, we report a global C emission estimate of 4.40 Pg C/year (95% confidence interval: 3.95–4.85 Pg C/year), representing a 13% increase from the most recent estimate. In this work, we also review the mechanisms by which the most globally widespread anthropogenically driven climate and landscape changes influence inland water C fluxes. The majority of these drivers are expected to influence terrestrial C inputs to inland waters due to alterations in terrestrial C quality and quantity, hydrological pathways, and biogeochemical processing. We recommend four research priorities for the future study of anthropogenic alterations to inland water C fluxes: (1) before-and-after measurements of C fluxes associated with climate change events and landscape changes, (2) better quantification of C input from land, (3) improved assessment of spatial coverage and contributions of small inland waterbodies to C fluxes, and (4) integration of dried and drawdown areas to global C flux estimates. Improved measurements of inland water C fluxes and quantification of uncertainty in these estimates will be vital to understanding both terrestrial C losses and the “moving target” of inland water C emissions in response to rapid and complex anthropogenic pressures.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1991

Core reactivity estimation in space reactors using recurrent dynamic networks

A recurrent multilayer perceptron network topology is used in the identification of nonlinear dynamic systems from only the input/output measurements. The identification is performed in the discrete time domain, with the learning algorithm being a modified form of the back propagation (BP) rule. The recurrent dynamic network (RDN) developed is applied for the total core reactivity prediction of a spacecraft reactor from only neutronic power level measurements. Results indicate that the RDN can reproduce the nonlinear response of the reactor while keeping the number of nodes roughly equal to the relative order of the system. As accuracy requirements are increased, the number of required nodes also increases, however, the order of the RDN necessary to obtain such results is still in the same order of magnitude as the order of the mathematical model of the system. It is believed that use of the recurrent MLP structure with a variety of different learning algorithms may prove useful in utilizing artificial neural networks for recognition, classification, and prediction of dynamic systems.

Parlos, Alexander G.↗
NASA NTRSDate not supplied

EARLY INFORMATION PARAMETER-SET ANALYSIS FOR SATELLITE CLOSE APPROACHES USING MACHINE LEARNING

In spaceflight navigation applications, understanding and accurately applying orbital mechanics by leveraging force models for trajectory predictions will always remain an important aspect in space mission design and operations. In the process of capturing the dynamics and perturbations in the space environment, the force models are not all encompassing in that these models are subject to errors, commonly referred to as process noise. Therefore, in predicting state vectors of space objects such as spacecraft or debris over long periods of time, these errors in the process noise tend to grow over time.

machine learning↗
DOE OSTI2024

Enhancing Lattice Kinetic Schemes for Fluid Dynamics with Lattice-Equivariant Neural Networks

A new class of equivariant neural networks is presented, hereby dubbed lattice-equivariant neural networks (LENNs), designed to satisfy local symmetries of a lattice structure. The approach develops within a recently introduced framework aimed at learning neural network-based surrogate models’ lattice Boltzmann collision operators. Whenever neural networks are employed to model physical systems, respecting symmetries and equivariance properties has been shown to be key for accuracy, numerical stability, and performance. Here, hinging on ideas from group representation theory, trainable layers are defined whose algebraic structure is equivariant with respect to the symmetries of the lattice cell. In this work, the presented method naturally allows for efficient implementations, in terms of both memory usage and computational costs, supporting scalable training/testing for lattices in two spatial dimensions and higher (in which the size of symmetry group grows). The approach is validated and tested considering 2D and 3D flowing dynamics, both in laminar and turbulent regimes. It is compared with group-averaged-based symmetric networks and with plain, nonsymmetric, networks, showing how the presented approach unlocks the (a posteriori) accuracy and training stability of the former models and the train/inference speed of the latter networks. (LENNs are about one order of magnitude faster than group-averaged networks in 3D.) The work in this paper opens toward practical use of machine learning-augmented lattice Boltzmann CFD in real-world simulations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Actinium–DOTA coordination in water from hybrid ML/MM: Structure, free energies, and water-exchange pathways

Quantitative simulation of trivalent ƒ-block chelates in water remains challenging because bonded and non-bonded force-field models make different approximations for coordination structure, exchange dynamics, and ion–ligand interactions in highly charged systems. Here, we develop a hybrid machine-learning/molecular-mechanics (ML/MM) framework for Ac 3+ –DOTA in explicit solvent by training an E(3)-equivariant neural network potential (MACELES) on mechanically embedded QM/MM data for Ac aquo and Ac–DOTA species and coupling it to NAMD 2.14 with particle-mesh Ewald electrostatics. Nanosecond ML/MM trajectories remain numerically stable and preserve chelate integrity, yielding a compact DOTA inner shell with an inner-sphere water coordination number of CN Ac,O w ≈ 1.7 arising from a dynamic equilibrium between one- and two-water states (37.5% and 59.9% of frames; three waters 2.5%). A 5 ns potential of mean force shows two low-lying basins at CN Ac,O w ≈ 1 and CN Ac,O w ≈ 2. DFT end-state free energies are consistent with the ML/MM profile, and DFT minimum-energy paths provide a qualitative electronic-structure reference for the observed basin connectivity. State-resolved kinetics reveal picosecond water-exchange pathways that couple hydration changes to transient DOTA arm fluctuations, and training-set comparisons show that temperature-matched Ac–DOTA data optimize energy/force accuracy while more diverse solvated data improve charge prediction. Overall, the present hybrid ML/MM model provides a practical description of Ac 3+ –DOTA hydration thermodynamics and short-time exchange behavior in explicit water at MD-like cost.

Actinium↗
DOE OSTI2023

Reinforcement Learning of Structured Stabilizing Control for Linear Systems With Unknown State Matrix

This paper delves into designing feedback control gains for a continuous-time linear quadratic regulator (LQR) problem that is constrained to certain predefined structure with unknown state matrix. We bring forth the ideas from reinforcement learning (RL) in conjunction with sufficient stability and performance guarantees in order to design these structured gains using the trajectory measurements of states and controls. Here we first formulate a model-based framework using dynamic programming (DP) to embed the structural constraint to the LQR gain computation in the continuous-time setting, and then subsequently, formulate a policy iteration RL algorithm that can alleviate the requirement of known state matrix in conjunction with maintaining the feedback gain structure. The design enables a distributed learning control design which is necessary for many large-scale cyber-physical systems. Theoretical guarantees are provided for stability and convergence of the structured reinforcement learning (SRL) algorithm. We validate our theoretical results with numerical simulations on a multi-agent networked linear time-invariant (LTI) dynamic system.

42 ENGINEERING↗
NASA NTRSDate not supplied

Towards Autonomous Lunar Resource Excavation via Reinforcement Learning

To continue on a sustainable and flexible path, NASA needs to address the challenge of collecting and moving large amounts of regolith at the destination. NASA’s Regolith Advanced Surface Systems Operations Robot (RASSOR) is principally designed to mine and deliver regolith for In-Situ Resource Utilization (ISRU) processing. RASSOR’s design enables it to efficiently collect and deposit regolith, return collected material for processing, and myriad related ISRU activities. To reliably perform these operations on the lunar surface, RASSOR software and sensory systems need to be robust and maximize the information extracted from a reduced sensor payload. Herein, we present preliminary findings from the Intelligent Capabilities Enhanced RASSOR project. We created reduced-order simulation environments to develop autonomous trenching controllers via reinforcement learning and prototype state estimation architectures. The goal of reinforcement learning is for an agent to learn a policy (task strategy) through interactions with an environment. When the agent performs an action, a change occurs in environment state and a numerical reward is received which informs the agent whether the action performed was good or not. Since reinforcement learning algorithms learn through trial-and-error, a simulation is a desirable first environment for development and learning. We developed two simulations, the first is a 2D excavation simulation developed to facilitate parameter selection, and a 3D simulation developed using a game physics engine, to simulate simplified soil interactions and increase the fidelity of the dynamic models of the robotic agents. The development of this 3D simulation has enabled the training of additional sensing capabilities and research both at the granular mechanics and operations levels. We experimented with various virtual sensor payloads to identify a combination that enabled efficient excavation operation and learning. Our reward function is based on how much material is excavated per step. A penalty is also received for leaving the dig site and to smooth the acceleration of the drum arms. We implemented pseudo time-of-flight sensors to report distance from each drum to ground and the height above ground which was found to be more efficient than existing solutions. Our findings suggest that reinforcement learning for autonomous operations has learned viable trenching strategies within 3000 training episodes in our simplified 2D environment and helped identify desirable sensing capabilities, arrangements, and considerations such as the positioning of time-of-flight sensors. Future work includes expanding our simulation to more complex environments and scenarios, and transfer learning from simulation to RASSOR 2.0 hardware for deployment in the Regolith Test Bin at NASA's Kennedy Space Center.

rassor↗
DOE OSTI2021

Deep Analysis Net with Causal Embedding for Coal-fired Power Plant Fault Detection and Diagnosis (DANCE4CFDD)

Fault detection and diagnosis is critical to power plant operation to ensure attaining high reliability while reducing operation cost. As more renewable power is introduced to the power grid, traditional fossil power plants take on the extra burden of excessive load cycling to compensate the generation variability from renewable power. Such load cycling will pose more reliability challenges to power plant operation. There are a number of challenges faced by today’s asset health management system in coal- fired (or gas) power plants: 1) high-dimensional nonlinear interaction among multiple time series measurements; 2) high measurement variance induced by operational conditions/modes; 3) variation among asset types and plant configurations; and 4) a small number of faulty events to learn from. To cope with these challenges, today’s fielded asset health management systems rely heavily on manual efforts from domain experts and hand-crafted features or rules based on domain knowledge. Despite its role in plant reliability, such a practice is costly and hinders its scalability and sustainability, particularly when a plant undergoes modifications. The objective of this project is to develop a novel end-to-end AI learning system that is trainable (i.e., the AI representation of a complex system behavior can be directly learned from properly labeled data) for accurate fault detection and root cause analysis. The ability to create a fault detection model directly from time series could alleviate the efforts associated with today’s asset management solution development. In the course of this project, we have achieved the following: Created an AI model development environment incorporating state-of-the-art neural network architectures for rapid model development and evaluation; Developed novel learning strategies for training of fault detection model; Developed special-purpose neural network architecture embedded with variable association graph aiming for better interpretability; Developed a learning strategy to leverage a small number of faulty events for enhanced fault detection capability; Conducted detailed experimental study based on public benchmark datasets and demonstrated the effectiveness of the proposed solution; and Validated the developed system with data from both a coal-fired plant boiler dynamic simulation model and real-world coal-fired power plant covering multiple asset and fault types. Overall, the project attained a technology readiness level of TRL 5 from TRL 2 at the beginning of the project.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2024

Machine Learning-Driven Quantification of CO2 Plume Dynamics at Illinois Basin Decatur Project Sites Using Microseismic Data

This study utilizes machine learning to quantify CO2 plume extents by analyzing microseismic data from the Illinois Basin Decatur Project (IBDP). Leveraging a unique dataset of well logs, microseismic records, and CO2 injection metrics, this work aims to predict the temporal evolution of subsurface CO2 saturation plumes. The findings illustrate that machine learning can predict plume dynamics, revealing vertical clustering of microseismic events over distinct time periods within certain proximities to the injection well, consistent with an invasion percolation model. The buoyant CO2 plume partially trapped within sandstone intervals periodically breaches localized barriers or baffles, which act as leaky seals and impede vertical migration until buoyancy overcomes gravity and capillary forces, leading to breakthroughs along vertical zones of weakness. Between different unsupervised clustering techniques, K-Means and DBSCAN were applied and analyzed in detail, where K-means outperformed DBSCAN in this specific study by indicating the combination of the highest Silhouette Score and the lowest Davies–Bouldin Index. The predictive capability of machine learning models in quantifying CO2 saturation plume extension is significant for real-time monitoring and management of CO2 sequestration sites. The models exhibit high accuracy, validated against physical models and injection data from the IBDP, reinforcing the viability of CO2 geological sequestration as a climate change mitigation strategy and enhancing advanced tools for safe management of these operations.

Iyegbekedo, Ikponmwosa↗
DOE OSTI2025

Applications of Nickelate perovskites for neuromorphic computing from electronic structure and Machine Learning

While the limit of Moore's law is presently being reached with current microelectronic technologies, we need to develop new paradigms that overcome this limitation. In that respect, neuromorphic computing is a concept that emulates the neural behavior and response of the human brain, and it has been recognized as a promising alternative approach. In this research project, we will perform multi-fidelity scale bridging to explore the potential use of materials with metal to insulator transition for neuromorphic applications. In particular, rare earth nickelates are promising for such purposes, as the transition in these materials is quite sensitive to a broad set of different external stimuli. Our multi-fidelity approach will bridge the high-fidelity electronic structure calculations with classical potentials. We will bridge dynamical mean field theory with a classical atomistic representation via a deep learning force field. The neural network is trained with energies, charges, and forces obtained by accurate electronic structure theories based on Dynamical Mean Field Theory. The configurational space is generated from known crystal phases, ab initio molecular dynamics with exchange-correlation functionals corrected with the Hubbard model, disordered phases with different concentrations of oxygen vacancies, and nonsymmetrical positions and induced strain by grain interfaces or contact with a substrate. Strategies to train the model with a reduced number of training examples are obtained from active learning methods, and new structures for improving the learning process are generated by using machine learning autoencoders. This classical potential will be validated through a diversity of electronic structure methods and represents an important step to combine the flexibility and accuracy of first-principles with the speed of classical potentials. The generated multi-fidelity surrogate model will be used to understand the role of strain, oxygen vacancies, proton doping, the variation of the crystal phase, substrate effects, vibrational effects as the octahedral rotation, grain boundaries and defect effects on the response of a Metal to Insulator Transition (MIT) in correlated materials. Long time and large-scale simulations will help understand the role of different stimuli to control the hysteresis of the MIT, as it has been experimentally suggested. Selected configurations will be analyzed with higher-level theories to provide an accurate electronic description and to study how the orbitals and charges are rearranged under different conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Dynamic machine learning-based optimization algorithm to improve boiler efficiency

With decreasing computational costs, improvement in algorithms, and the aggregation of large industrial and commercial datasets, machine learning is becoming a ubiquitous tool for process and business innovations. Machine learning is still lacking applications in the field of dynamic optimization for real-time control. This work presents a novel framework for performing constrained dynamic optimization using a recurrent neural network model combined with a metaheuristic optimizer. The framework is designed to augment an existing control system and is purely data-driven, like most industrial Model Predictive Control applications. Several recurrent neural network models are compared as well as several metaheuristic optimizers. Hyperparameters and optimizer parameters are tuned with parameter sweeps, and the resulting values are reported. Further, the best parameters for each optimizer and model combination are demonstrated in closed-loop control of a dynamic simulation, and several recommendations are made for generalizing this framework to other systems. Up to 0.953% improvement is realized over the non-optimized case for a simulated coal-fired boiler. While this is not a large improvement in percentage, the total economic impact is $991,000 per year, and this study builds a foundation for future machine learning with dynamic optimization.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

Continuous snow depth, ground interface temperature and shallow soil temperature measurements from 2021-10-1 to 2022-6-14, Seward Peninsula, Alaska

The dataset contains co-located snow depth, ground interface temperature, and shallow soil temperature measured at 98 discrete locations in a watershed located along the Nome-Teller road at mile marker 27 (referred to as T27), and at 53 discrete locations on a hillslope located along the Kougarok road at mile marker 64 (referred to as K64), in Seward Peninsula, Alaska. The dataset aims to understand the local heterogeneity of snow depth, snow temperature, and soil temperature dynamics and their interactions in a discontinuous permafrost region. The dataset is also valuable to train and evaluate machine learning and physical models to predict snow depth or the impact of snow depth on ground surface temperature. At each location, temperatures above and below the ground surface were measured by a pair of vertically deployed distributed temperature profiling probes designed based on Dafflon et al (2022). The probes have high precision temperature sensors spaced at 5 or 10 cm. The mean daily snow depth was estimated by identifying the pair of consecutive sensors with maximum drop of daily temperature high-frequency fluctuations. The ground interface temperature was measured by the sensor located 1-5 cm above the ground surface at 15-minute intervals. The shallow soil temperature was measured by the sensor located 1-5 cm below the ground surface at 15-minute intervals. The dataset includes a description of the probe locations in the "Probe_locations_*.csv" file and the 3 data files (Snow_depths_*.csv, Ground_interface_temperatures_*.csv, Shallow_soil_temperatures_*.csv). * is either T27 or K64, which are the two study sites. In each data file, each column corresponds to a measurement location. Metadata files include data descriptions (_dd.csv) for tabular data. All included files are listed and described in xxxx_flmd.csv. A more detailed description of data processing, along with an updated dataset incorporating multiple seasons and improved snow depth estimation is available at https://doi.org/10.15485/2480365 (Wang et al., 2025a, Wang et al., 2025b).The Next-Generation Ecosystem Experiments: Arctic (NGEE Arctic), was a research effort to reduce uncertainty in Earth System Models by developing a predictive understanding of carbon-rich Arctic ecosystems and feedbacks to climate. NGEE Arctic was supported by the Department of Energy's Office of Biological and Environmental Research.The NGEE Arctic project had two field research sites: 1) located within the Arctic polygonal tundra coastal region on the Barrow Environmental Observatory (BEO) and the North Slope near Utqiagvik (Barrow), Alaska and 2) multiple areas on the discontinuous permafrost region of the Seward Peninsula north of Nome, Alaska.Through observations, experiments, and synthesis with existing datasets, NGEE Arctic provided an enhanced knowledge base for multi-scale modeling and contributed to improved process representation at global pan-Arctic scales within the Department of Energy's Earth system Model (the Energy Exascale Earth System Model, or E3SM), and specifically within the E3SM Land Model component (ELM).

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2006

The NASA F-15 Intelligent Flight Control Systems: Generation II

The Second Generation (Gen II) control system for the F-15 Intelligent Flight Control System (IFCS) program implements direct adaptive neural networks to demonstrate robust tolerance to faults and failures. The direct adaptive tracking controller integrates learning neural networks (NNs) with a dynamic inversion control law. The term direct adaptive is used because the error between the reference model and the aircraft response is being compensated or directly adapted to minimize error without regard to knowing the cause of the error. No parameter estimation is needed for this direct adaptive control system. In the Gen II design, the feedback errors are regulated with a proportional-plus-integral (PI) compensator. This basic compensator is augmented with an online NN that changes the system gains via an error-based adaptation law to improve aircraft performance at all times, including normal flight, system failures, mispredicted behavior, or changes in behavior resulting from damage.

Buschbacher, Mark↗
DOE OSTI2025

AI Benchmark Democratization and Carpentry

Benchmarks are a cornerstone of modern machine learning, enabling reproducibility, comparison, and scientific progress. However, AI benchmarks are increasingly complex, requiring dynamic, AI-focused workflows. Rapid evolution in model architectures, scale, datasets, and deployment contexts makes evaluation a moving target. Large language models often memorize static benchmarks, causing a gap between benchmark results and real-world performance. Beyond traditional static benchmarks, continuous adaptive benchmarking frameworks are needed to align scientific assessment with deployment risks. This calls for skills and education in AI Benchmark Carpentry. From our experience with MLCommons, educational initiatives, and programs like the DOE's Trillion Parameter Consortium, key barriers include high resource demands, limited access to specialized hardware, lack of benchmark design expertise, and uncertainty in relating results to application domains. Current benchmarks often emphasize peak performance on top-tier hardware, offering limited guidance for diverse, real-world scenarios. Benchmarking must become dynamic, incorporating evolving models, updated data, and heterogeneous platforms while maintaining transparency, reproducibility, and interpretability. Democratization requires both technical innovation and systematic education across levels, building sustained expertise in benchmark design and use. Benchmarks should support application-relevant comparisons, enabling informed, context-sensitive decisions. Dynamic, inclusive benchmarking will ensure evaluation keeps pace with AI evolution and supports responsible, reproducible, and accessible AI deployment. Community efforts can provide a foundation for AI Benchmark Carpentry.

von Laszewski, Gregor [Virginia U.]↗
DOE OSTI2026

A theoretical study of solid solution strengthening in the refractory medium entropy alloy Nb 45 Ta 25 Ti 15 Hf 15

The refractory medium-entropy alloy (RMEA) Nb 45 Ta 25 Ti 15 Hf 15 exhibits exceptional tensile ductility and fracture toughness at ambient temperature, but its engineering applications are limited by a lack of high temperature strength. Using a machine-learning interatomic potential (MLIP) with near-density functional theory (DFT) accuracy, we conducted molecular dynamics (MD) and statics simulations of the behavior of dislocations with both screw and edge characters. We also analyze experimentally measured yield strengths using the Rao-Suzuki model and the Maresca-Curtin model modified to include a temperature-dependent shear modulus and a bulk modulus-dependent misfit volume, thereby uncovering the mechanisms underlying the yielding of this RMEA. Compared with the published experimental yield strength, the models parameterized by the MLIP effectively reproduce the experimental results over a wide temperature range. The models and MD simulations indicate that yielding is governed by screw dislocations, with dipole dragging as the dominant mechanism. In MD simulations, we observed a potential softening mechanism not considered by the Rao-Suzuki screw model: slow migration of interstitial jogs along the dislocation core, which could lead to the annihilation of vacancy and interstitial jog pairs by their combination.

BCC complex concentrated alloys↗
DOE OSTI2020

Machine learning prediction of self-diffusion in Lennard-Jones fluids

In this work, different machine learning (ML) methods were explored for the prediction of self-diffusion in Lennard-Jones (LJ) fluids. Using a database of diffusion constants obtained from the molecular dynamics simulation literature, multiple Random Forest (RF) and Artificial Neural Net (ANN) regression models were developed and characterized. The role and improved performance of feature engineering coupled to the RF model development was also addressed. The performance of these different ML models was evaluated by comparing the prediction error to an existing empirical relationship used to describe LJ fluid diffusion. It was found that the ANN regression models provided superior prediction of diffusion in comparison to the existing empirical relationships.

74 ATOMIC AND MOLECULAR PHYSICS↗