A hybrid data, modeling and deep learning approach for prediction of the small-scale dynamics of the upper troposphere
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Ice Clouds↗
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Adaptive control with an expert system based supervisory level
Adaptive control is presently one of the methods available which may be used to control plants with poorly modelled dynamics or time varying dynamics. Although many variations of adaptive controllers exist, a common characteristic of all adaptive control schemes, is that input/output measurements from the plant are used to adjust a control law in an on-line fashion. Ideally the adjustment mechanism of the adaptive controller is able to learn enough about the dynamics of the plant from input/output measurements to effectively control the plant. In practice, problems such as measurement noise, controller saturation, and incorrect model order, to name a few, may prevent proper adjustment of the controller and poor performance or instability result. In this work we set out to avoid the inadequacies of procedurally implemented safety nets, by introducing a two level control scheme in which an expert system based 'supervisor' at the upper level provides all the safety net functions for an adaptive controller at the lower level. The expert system is based on a shell called IPEX, (Interactive Process EXpert), that we developed specifically for the diagnosis and treatment of dynamic systems. Some of the more important functions that the IPEX system provides are: (1) temporal reasoning; (2) planning of diagnostic activities; and (3) interactive diagnosis. Also, because knowledge and control logic are separate, the incorporation of new diagnostic and treatment knowledge is relatively simple. We note that the flexibility available in the system to express diagnostic and treatment knowledge, allows much greater functionality than could ever be reasonably expected from procedural implementations of safety nets. The remainder of this chapter is divided into three sections. In section 1.1 we give a detailed review of the literature in the area of supervisory systems for adaptive controllers. In particular, we describe the evolution of safety nets from simple ad hoc techniques, up to the use of expert systems for more advanced supervision capabilities.
Sullivan, Gerald A.↗
Protonation Dynamics of Confined Ethanol–Water Mixtures in H-ZSM-5 from Machine Learning-Driven Metadynamics
Zeolites are indispensable heterogeneous catalysts in industrial chemical processes, valued for their strong Brønsted acidity, well-defined microporous frameworks, and tunable pore structures. Their catalytic activity arises primarily from Brønsted acid sites (BAS), typically present as bridging hydroxyl groups (Si–OH–Al). Under aqueous reaction conditions, these protons interact dynamically with water and alcohol molecules, leading to complex solvation and protonation behavior within confined pores. In this study, we investigate the protonation equilibrium occurring between ethanol and water at the BAS of acidic zeolites under varying hydration levels, i.e., C2H5OH–(H2O)n, n=1–4. Local structure was analyzed through an adaptive-learning global optimization algorithm, while enhanced sampling molecular dynamics simulations with Well-Tempered Metadynamics (WMetaD) and machine learning interatomic potentials (MLPs) provide free-energy surfaces (FES) at variable hydration levels. The results reveal a strong dependence of proton localization on the degree of hydration. At low hydration (1 water molecule), the proton resides predominantly on ethanol; with 2 water molecules, it shifts toward water, and at higher hydration (3 or more water molecules), it becomes extensively delocalized over the water cluster. These findings underscore the critical role of solvation in modulating acid site behavior and suggest that a minimum of three water molecules is necessary to fully stabilize the proton on water within the zeolite framework. This solvation threshold has significant implications for catalytic processes, particularly in biomass conversion reactions where alcohol protonation is a key step in dehydration mechanisms.
machine learning↗
Selected Flight Test Results for Online Learning Neural Network-Based Flight Control System
The NASA F-15 Intelligent Flight Control System project team developed a series of flight control concepts designed to demonstrate neural network-based adaptive controller benefits, with the objective to develop and flight-test control systems using neural network technology to optimize aircraft performance under nominal conditions and stabilize the aircraft under failure conditions. This report presents flight-test results for an adaptive controller using stability and control derivative values from an online learning neural network. A dynamic cell structure neural network is used in conjunction with a real-time parameter identification algorithm to estimate aerodynamic stability and control derivative increments to baseline aerodynamic derivatives in flight. This open-loop flight test set was performed in preparation for a future phase in which the learning neural network and parameter identification algorithm output would provide the flight controller with aerodynamic stability and control derivative updates in near real time. Two flight maneuvers are analyzed - pitch frequency sweep and automated flight-test maneuver designed to optimally excite the parameter identification algorithm in all axes. Frequency responses generated from flight data are compared to those obtained from nonlinear simulation runs. Flight data examination shows that addition of flight-identified aerodynamic derivative increments into the simulation improved aircraft pitch handling qualities.
Williams-Hayes, Peggy S.↗
17 O NMR Spectroscopy Reveals CO 2 Speciation and Dynamics in Hydroxide-Based Carbon Capture Materials
Carbon dioxide capture technologies are set to play a vital role in mitigating the current climate crisis. Solid-state 17 O NMR spectroscopy can provide key mechanistic insights that are crucial to effective sorbent development. In this work, we present the fundamental aspects and complexities for the study of hydroxide-based CO 2 capture systems by 17 O NMR. We perform static density functional theory (DFT) NMR calculations to assign peaks for general hydroxide CO 2 capture products, finding that 17 O NMR can readily distinguish bicarbonate, carbonate and water species. However, in application to CO 2 binding in two test case hydroxide-functionalised metal-organic frameworks (MOFs) – MFU-4l and KHCO 3 -cyclodextrin-MOF, we find that a dynamic treatment is necessary to obtain agreement between computational and experimental spectra. We therefore introduce a workflow that leverages machine-learning force fields to capture dynamics across multiple chemical exchange regimes, providing a significant improvement on static DFT predictions. In MFU-4l, we parameterise a two-component dynamic motion of the bicarbonate motif involving a rapid carbonyl seesaw motion and intermediate hydroxyl proton hopping. For KHCO 3 -CD-MOF, we combined experimental and modelling approaches to propose a new mixed carbonate-bicarbonate binding mechanism and thus, we open new avenues for the study and modelling of hydroxide-based CO 2 capture materials by 17 O NMR.
NMR spectroscopy↗
Optimal observables for the chiral magnetic effect from machine learning
The detection of the chiral magnetic effect (CME) in relativistic heavy-ion collisions remains challenging due to substantial background contributions that obscure the expected signal. In this Letter, we present a novel machine learning approach for constructing optimized observables that significantly enhance CME detection capabilities. By parametrizing generic observables constructed from flow harmonics and optimizing them to maximize the signal-to-background ratio, we systematically develop CME-sensitive measures that outperform conventional methods. Using simulated data from the anomalous viscous fluid dynamics framework, our machine learning observables demonstrate up to 90% higher sensitivity to CME signals compared to traditional 𝛾 and 𝛿 correlators, while maintaining minimal background contamination. The constructed observables provide physical insight into optimal CME detection strategies and offer a promising path forward for experimental searches of the CME at the BNL Relativistic Heavy Ion Collider and the CERN Large Hadron Collider.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
Development and Flight Testing of a Neural Network Based Flight Control System on the NF-15B Aircraft
The Intelligent Flight Control System (IFCS) project at the NASA Dryden Flight Research Center, Edwards AFB, CA, has been investigating the use of neural network based adaptive control on a unique NF-15B test aircraft. The IFCS neural network is a software processor that stores measured aircraft response information to dynamically alter flight control gains. In 2006, the neural network was engaged and allowed to learn in real time to dynamically alter the aircraft handling qualities characteristics in the presence of actual aerodynamic failure conditions injected into the aircraft through the flight control system. The use of neural network and similar adaptive technologies in the design of highly fault and damage tolerant flight control systems shows promise in making future aircraft far more survivable than current technology allows. This paper will present the results of the IFCS flight test program conducted at the NASA Dryden Flight Research Center in 2006, with emphasis on challenges encountered and lessons learned.
Bomben, Craig R.↗
Selected Flight Test Results for Online Learning Neural Network-Based Flight Control System
The NASA F-15 Intelligent Flight Control System project team has developed a series of flight control concepts designed to demonstrate the benefits of a neural network-based adaptive controller. The objective of the team is to develop and flight-test control systems that use neural network technology to optimize the performance of the aircraft under nominal conditions as well as stabilize the aircraft under failure conditions. Failure conditions include locked or failed control surfaces as well as unforeseen damage that might occur to the aircraft in flight. This report presents flight-test results for an adaptive controller using stability and control derivative values from an online learning neural network. A dynamic cell structure neural network is used in conjunction with a real-time parameter identification algorithm to estimate aerodynamic stability and control derivative increments to the baseline aerodynamic derivatives in flight. This set of open-loop flight tests was performed in preparation for a future phase of flights in which the learning neural network and parameter identification algorithm output would provide the flight controller with aerodynamic stability and control derivative updates in near real time. Two flight maneuvers are analyzed a pitch frequency sweep and an automated flight-test maneuver designed to optimally excite the parameter identification algorithm in all axes. Frequency responses generated from flight data are compared to those obtained from nonlinear simulation runs. An examination of flight data shows that addition of the flight-identified aerodynamic derivative increments into the simulation improved the pitch handling qualities of the aircraft.
Williams, Peggy S.↗
Learning and Controlling Silicon Dopant Transitions in Graphene Using Scanning Transmission Electron Microscopy
A machine learning approach is introduced to determine the transition dynamics of silicon atoms on a single layer of carbon atoms, when stimulated by the electron beam of a scanning transmission electron microscope (STEM). This method is data-centric, leveraging data collected on a STEM. The data samples are processed and filtered to produce symbolic representations, which is used to train a neural network to predict transition probabilities. These learned transition dynamics are then leveraged to guide a single silicon atom throughout the lattice to pre-determined target destinations. Empirical analyses are presented that demonstrate the efficacy and generality of the approach.
36 MATERIALS SCIENCE↗
Data‐Driven Engineering of Thermostable Collagen‐Mimetic Peptoid Triple Helices
Collagen-mimetic peptides (CMPs) are engineered molecules designed to replicate the triple-helical structure of natural collagen. A repeating x–y-Gly sequence is the defining motif of CMPs and is critical to their triple-helical structure and stability. Substitutions to the residues occupying the x and y positions present a means to modulate the CMP structure and properties. Peptoid residues—N-substituted glycine derivatives—present an attractive potential substitution due to their thermal stability, proteolytic resistance, biocompatibility, and diverse palette of non-natural side chains, but also tend to introduce a high degree of backbone flexibility that can diminish the stability of the triple helix. In this work, we report a computational active learning cycle comprising molecular dynamics simulation, Gaussian process regression, and Bayesian optimization to computationally identify a number of promising peptoid substitutions predicted to stabilize the desired quaternary structure through side chain interactions and produce stable peptoid-based collagen-like triple helices. To experimentally test the computational predictions, a top candidate identified by the screen was synthesized and imaged using scanning electron microscopy to resolve fibril-like bundles consistent with collagen-like triple helices. This work predicts a number of CMP peptoid substitutions capable of forming stable triple-helical structures, presents a generalizable design strategy for engineering desired peptoid structures, and opens new avenues for the design of peptoid-based biomimetic materials.
active learning↗
FARM supervisory capabilities for thermal energy storage
The FARM (Feasible Actuator Range Modifier) module is a component of the RAVEN-based FORCE framework for the analysis of Integrated Energy Systems (IES). FARM aids HERON in the solution of the power dispatch problem by evaluating feasible set-point signals to be issued to the control systems of the different IES unit components. Set-points need to satisfy limits on both production variables (i.e., the variables to be optimized such as the electrical power, etc.) and process variables tied to the service life of equipment (e.g., steam flowrate, vessel pressure, turbine firing temperature, etc.). To enforce all these limits, a two-stage approach is adopted. First, the power dispatcher algorithm in HERON module estimates set-points that meet the constraints on the production variables, e.g., power levels and power ramp rate limits. These constraints are called explicit constraints. Then, if necessary, FARM adjusts these set-points to ensure the respect of the limits on the process variables of interest, given the knowledge of the system dynamics acquired through machine learning algorithms. These constraints are called implicit constraints. From this standpoint, FARM constitutes a bridge between the HERON power dispatcher that adopts a simplified description of the IES unit (low-resolution physics) and the HYBRID high-fidelity models (high-resolution physics). In this report, an overview of the major capabilities of the latest release of FARM is provided, along with a summary of the tool demonstration campaign conducted at the Dynamic Energy Technology and Integration Laboratory (DETAIL) facility. These results assess the performance of the control system architecture embedding FARM both as a Validator of the HERON power dispatcher and as a real time Supervisory control scheme. Additionally, the report outlines the areas that FARM might benefit from, along with proposed solutions.
21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
Learning Physically Interpretable Atmospheric Models From Data With WSINDy
The multiscale and turbulent nature of Earth's atmosphere has historically rendered accurate weather modeling a hard problem. Recently, there has been an explosion of interest surrounding data-driven approaches to weather modeling, which in many cases show improved forecasting accuracy and computational efficiency when compared to traditional methods. However, many of the current data-driven approaches employ highly parameterized neural networks, often resulting in uninterpretable models and limited gains in scientific understanding. In this work, we address the interpretability problem by explicitly discovering partial differential equations governing atmospheric phenomena, identifying symbolic mathematical models with direct physical interpretations. The purpose of this paper is to demonstrate that, in particular, the weak-form sparse identification of nonlinear dynamics (WSINDy) algorithm can learn effective atmospheric models from both simulated and assimilated data. Our approach adapts the standard WSINDy algorithm to work with high-dimensional fluid data of arbitrary spatial dimension.
58 GEOSCIENCES↗
Design of Hopfield Networks Based on Superconducting Coupled Oscillators
The global energy shortage has driven the development of many energy-efficient computational platforms beyond Moore's law, among which brain-inspired neuromorphic computing is one of the promising solutions. Associative memory and pattern recognition are important computations solved by brain-inspired Hopfield networks. Classical Hopfield networks store memories via fixed point attractors of their dynamics. In oscillatory Hopfield networks, these attractors are replaced by periodic orbits. Here, we design an oscillatory Hopfield network based on coupled superconducting oscillators. We first employ a mathematical phase reduction approach to map networks of coupled superconducting rapid single flux quantum (RSFQ) ring oscillators to coupled Kuramoto phase-oscillator networks. We use this theory to numerically optimize the hardware's mutual inductances in order to directly match the phase-reduced superconducting oscillators to a model of phase-oscillator-based Hopfield networks. The resulting network can store multiple oscillatory phase-locked memory patterns and recover the patterns based on the initial phase conditions. As different pattern recognition tasks, or learning, require tunable connectivity strengths between the oscillatory nodes, we further employ a coupler circuit that enables tuning the coupling strength between two oscillators by applying an external flux. We demonstrate the functionality of our design through numerical simulations of a small example network with oscillators operating at 86 GHz and recognizing patterns within 10 ns. Our approach enables the learning and retrieval of dynamical memory patterns with a wide range of applications where rhythmic dynamic output is beneficial.
Cheng, Ran↗
Enhancing Photosynthesis Simulation Performance in ESMs with Machine Learning-Assisted Solvers
When simulating vegetation dynamics, photosynthesis accounts for a large fraction of the computational cost in most Earth System Models (ESMs). This is largely since photosynthesis is represented as a system of nonlinear equations, and the solution requires the use of an initial guess followed by many iterations of the numerical solver to obtain a solution. We use machine learning (ML) to replicate the response surface of the model’s numerical solver to improve the choice of initial guess, therefore requiring fewer iterations to obtain a final solution. We implemented this test on the leaf-level calculations as well as at the canopy scale, and for both we observed fewer iterations of the photosynthesis solver when a ML-based initial guess was implemented. The model tested here is the Energy Exascale Earth System Model - Land Model (ELM). The ML-based algorithms used here are trained on simulations from the model itself and used only to improve the initial guess for the solver; therefore, the model maintains its own set of physics to obtain the final solution. This work shows novel ways to utilize ML-based methods to improve the performance of numerical solvers in ESMs.
Massoud, Elias [ORNL] (ORCID:0000000217725361)↗
Nonlinear Topological Photonics: Capturing Nonlinear Dynamics and Optical Thermodynamics
Combining multiple optical resonators or engineering dispersion of complex media has provided an effective method for demonstrating topological physics controlling photons in unprecedented ways such as unidirectional light propagation and spatially localized modes between an interface or on a corner. Further, adding nonlinear responses to those topological photonic systems has enabled achieving diverse phases of photons in both space and time, allowing for more functionalities in photonic devices that provide a new playground for studying dynamic features of nonlinear topological systems. However, most methods for describing nonlinear topological photonic systems rely on linear topological theories, making it challenging to accurately characterize the topology of nonlinear systems. Thus, substantial efforts have focused on rigorously describing nonlinear topological phases and developing effective tools to analyze nonlinear topological effects. Meanwhile, coupled multimode optical waveguides with nonlinear dynamic responses provide an excellent platform for the statistical description of photons, opening a new paradigm called “optical thermodynamics”. This review will introduce the basic concepts of nonlinear topological photonics and the recent development of theoretical approaches focusing on data-driven approaches for creating phase diagrams as well as the spectral localizer framework and the pseudospectrum method for understanding optical nonlinearities in topological systems. In addition, the new concept of optical thermodynamics will be introduced with some recent theoretical works.
Topological photonics↗
Resolving the Solvation Structure and Transport Properties of Aqueous Zinc Electrolytes from Salt-in-Water to Water-in-Salt Using Neural Network Potential
Zn Cl 2 solutions are promising electrolytes for aqueous zinc-ion batteries. Here, we report a joint computational and experimental study of the structural and dynamic properties of aqueous Zn Cl 2 electrolytes with concentrations ranging from salt-in-water to water-in-salt (WIS). By developing a neural network potential (NNP) model, we perform molecular dynamics (MD) simulations with accuracy but at much larger lengths and longer timescales. The NNP predicted structures are validated by the structure factors measured by X-ray total scattering experiments. The MD trajectories provide a comprehensive and quantitative picture of the Zn 2 + solvation shell structures. Additionally, we find that the O − H covalent bonds in water are strengthened with increasing salt concentration, thus expanding the electrochemical stability window of aqueous electrolytes. In terms of dynamic properties, the calculated and experimentally measured conductivities are in good agreement. Through the analysis of the calculated cation transference number, we propose a three-stage charge carrier transport mechanism with increasing concentration: independent ion transport, strongly correlated ion transport, and small positive charge carrier diffusion through negatively charged polymeric clusters. Our study provides fundamental atomic scale insights into the structure and transport properties of the Zn Cl 2 electrolyte that can aid the optimization and development of WIS electrolytes. Published by the American Physical Society 2025
25 ENERGY STORAGE↗
Effect of Ambient Organic Acids on the Water Structure at ${\rm TiO}_{2}$ Interfaces
A molecular-level understanding of the effects of ambient organic compounds on the wettability of titanium dioxide ( ${\rm TiO}_{2}$ ) surfaces is relevant to many of its energy-related and environmental applications. Herein, we focus on two common atmospheric carboxylic acids, formic and acetic acid, and characterize their adsorption/ desorption at the aqueous interfaces of anatase and rutile ${\rm TiO}_{2}$ using molecular dynamics with an ab initio deep neural network potential. Our simulations show that these acids prefer to be localized in the interfacial water layers close to the ${\rm TiO}_{2}$ surface where they are stabilized by the interaction/exchange of their acid proton with a surface oxygen, rather than chemisorb at the surface Ti sites by displacing the adsorbed water. Notably, these acids make the surface of anatase hydrophobic, whereas the larger fraction of adsorbed water dissociation can offset their effect on rutile. Furthermore, these results provide a picture where carboxylic acids control the wettability of ${\rm TiO}_{2}$ largely through acid-base chemistry at the interface rather than chemisorption on the oxide surface, a finding that can help improve the design of self-cleaning surfaces and photocatalytic devices.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Development and assessment of hierarchical multi-reward reinforcement learning based potential for silicene with state-of-the-art models
We develop a new interatomic force field for Silicene, a 2D material with a buckled hexagonal lattice structure with high polymorphism. We introduce new parameterizations of a Tersoff model using a hierarchical multi-reward reinforcement learning (RL) methodology coupled with a continuous Monte Carlo Tree Search optimization. Our model significantly outperforms existing methods by enhancing the accuracy of predictions for the structural and thermodynamic properties of seven silicene polymorphs-including structure, energy, equation of state, elasticity, and phonon dispersion-when compared to established models. We further make a comprehensive comparison of the various models in predicting the mechanical and thermal properties of silicene. We trace the origin of the improved performance to the description of the angular dependence in the bond-order term, suggesting that modifying the angular terms in short-range models is essential to capture the structural diversity in low dimensional systems.
2D materials↗