Enhancing robustness in machine-learning-accelerated molecular dynamics: A multi-model nonparametric probabilistic approach
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Quek, Ariana (ORCID:0009000438077940)↗
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Results for “dynamic model learning”
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Active Operator Inference for Learning Low-Dimensional Dynamical-System Models from Noisy Data
Not provided.
Mathematics↗
Scale Bridging through Active Learning [PowerPoint]
The slides discuss Active Learning and building dynamic surrogate models with confidence with Machine Learning. A prototype example involving mixing and transport in an inertial confinement and fusion experiment illustrates the concept.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Generalization of ML-Based Surrogate Models to Dynamic Injection Schedules using Transfer Learning
For presentation at the FECM/ NETL Carbon Management Project Review Meeting, Pittsburgh, PA, August 28-September 1, 2023.
Riedl, Michael↗
Double Diffusion Maps and their Latent Harmonics for scientific computations in latent space
In this work, we introduce a data-driven approach to building reduced dynamical models through manifold learning; the reduced latent space is discovered using Diffusion Maps (a manifold learning technique) on time series data. A second round of Diffusion Maps on those latent coordinates allows the approximation of the reduced dynamical models. This second round enables mapping the latent space coordinates back to the full ambient space (what is called lifting); it also enables the approximation of full state functions of interest in terms of the reduced coordinates. In our work, we develop and test three different reduced numerical simulation methodologies, either through pre-tabulation in the latent space and integration on the fly or by going back and forth between the ambient space and the latent space. The data-driven latent space simulation results, based on the three different approaches, are validated through (a) the latent space observation of the full simulation through the Nyström Extension formula, or through (b) lifting the reduced trajectory back to the full ambient space, via Latent Harmonics. Latent space modeling often involves additional regularization to favor certain properties of the space over others, and the mapping back to the ambient space is then constructed mostly independently from these properties; here, we use the same data-driven approach to construct the latent space and then map back to the ambient space.
97 MATHEMATICS AND COMPUTING↗
Power System Frequency Dynamics Modeling, State Estimation, and Control using Neural Ordinary Differential Equations (NODEs) and Soft Actor-Critic (SAC) Machine Learning Approaches
With the global energy transition of the electric power system, grid control, supervision, and protection is becoming more challenging. With the increasing integration of renewable energy sources (RES), the system dynamics are changing, causing traditional power system dynamic modeling with swing equation-based modeling approaches to fail. Additionally, the converter-dominated power grid is decreasing the system inertia, making the power system more fragile to the frequency swings. This paper first investigates and compares the application of a model-based Kalman filter state estimation approach with (i) a model-free machine learning approach --- neural ordinary differential equations (NODEs) --- and (ii) a data-driven system identification (SysId) approach to model and infer critical state values of the power system frequency dynamics. Then a model predictive control (MPC) framework is compared to a model-free Soft Actor-Critic (SAC) reinforcement learning (RL) control algorithm in providing efficient fast frequency response (FFR) to the power system frequency dynamics. The approaches are compared in terms of their performance goals as well as their per-timestep computational efficiency. Furthermore, the comparative study for state estimation shows that for the model-free requirement, both NODEs and SysId can provide accurate state estimates; however, with increasing model complexity, NODEs can be a better choice for model identification. Similarly, the results from the FFR comparative study show that the SAC RL-based FFR, once trained, outperforms MPC with better control signals and faster computation time, making the SAC RL-based FFR better option for providing FFR to the power system.
97 MATHEMATICS AND COMPUTING↗
Automating Discovery of Physics-Informed Neural State Space Models via Learning and Evolution
Recent works exploring deep learning application to dynamical systems modeling have demonstrated that embedding physical priors into neural networks can yield more effective, physically-realistic, and data-efficient models. However, in the absence of complete prior knowledge of a dynamical system's physical characteristics, determining the optimal structure and optimization strategy for these models can be difficult. In this work, we explore methods for discovering neural state space dynamics models for system identification. Starting with a design space of block-oriented state space models and structured linear maps with strong physical priors, we encode these components into a model genome alongside network structure, penalty constraints, and optimization hyperparameters. Demonstrating the overall utility of the design space, we employ an asynchronous genetic search algorithm that alternates between model selection and optimization and obtains accurate physically consistent models of three physical systems: an aerodynamics body, a continuous stirred tank reactor, and a two tank interacting system.
genetic algorithms, neural architecture search, ne↗
Deep transfer operator learning for partial differential equations under conditional shift
Transfer learning enables the transfer of knowledge gained while learning to perform one task (source) to a related but different task (target), hence addressing the expense of data acquisition and labelling, potential computational power limitations and dataset distribution mismatches. Here, we propose a new transfer learning framework for task-specific learning (functional regression in partial differential equations) under conditional shift based on the deep operator network (DeepONet). Task-specific operator learning is accomplished by fine-tuning task-specific layers of the target DeepONet using a hybrid loss function that allows for the matching of individual target samples while also preserving the global properties of the conditional distribution of the target data. Inspired by conditional embedding operator theory, we minimize the statistical distance between labelled target data and the surrogate prediction on unlabelled target data by embedding conditional distributions onto a reproducing kernel Hilbert space. We demonstrate the advantages of our approach for various transfer learning scenarios involving nonlinear partial differential equations under diverse conditions due to shifts in the geometric domain and model dynamics. Our transfer learning framework enables fast and efficient learning of heterogeneous tasks despite considerable differences between the source and target domains.
42 ENGINEERING↗
Time-series learning of latent-space dynamics for reduced-order model closure
In this work, we study the performance of long short-term memory networks (LSTMs) and neural ordinary differential equations (NODEs) in learning latent-space representations of dynamical equations for an advection-dominated problem given by the viscous Burgers equation. Our formulation is devised in a nonintrusive manner with an equation-free evolution of dynamics in a reduced space with the latter being obtained through a proper orthogonal decomposition. In addition, we leverage the sequential nature of learning for both LSTMs and NODEs to demonstrate their capability for closure in systems that are not completely resolved in the reduced space. We assess our hypothesis for two advection-dominated problems given by the viscous Burgers equation. We observe that both LSTMs and NODEs are able to reproduce the effects of the absent scales for our test cases more effectively than does intrusive dynamics evolution through a Galerkin projection. This result empirically suggests that time-series learning techniques implicitly leverage a memory kernel for coarse-grained system closure as is suggested through the Mori–Zwanzig formalism.
97 MATHEMATICS AND COMPUTING↗
A system identification approach for non-intrusive reduced order modeling of radiation-induced photocurrents
In this study, development of compact photocurrent models is currently dominated by analytical techniques that rely on physical assumptions to render the governing equations solvable in a closed form. Violation of these assumptions can reduce the accuracy of the models and/or limit their scope. In this paper we show that system identification of nonlinear state-space systems can serve as an alternative numerical basis for non-intrusive reduced order modeling of photocurrent effects. To that end we develop a compact gray box photocurrent model (GBPM) by using a state-space representation with a low-dimensional latent state equation that mimics a mathematical model for the response of an idealized class of devices to ionizing radiation. In so doing we obtain a model that learns the dynamics of a quantity of interest directly from its measurements without requiring snapshots of the internal device state or its discretized model, and can be inferred from very small data sets. To demonstrate the approach we train the GBPM using a small experimental data set for a Z5236 Zener diode and a small synthetic data set obtained by simulating a synthetic pn-junction device. We then compare the GBPMs with black box models trained on the same data and show that performance of the latter is limited by the size of the data set, while the former are able to achieve excellent performance in both the reproductive and the predictive regimes.
97 MATHEMATICS AND COMPUTING↗
Learning to Simulate Aerosol Dynamics with Graph Neural Networks
Aerosol effects on climate, weather, and air quality depend on characteristics of individual particles, which are tremendously diverse and change in time. Particle-resolved models are the only models able to capture this diversity in particle physiochemical properties, and these models are computationally expensive. As a strategy for accelerating particle-resolved microphysics models, we introduce Graph-based Learning of Aerosol Dynamics (GLAD) and use this model to train a surrogate of the particle-resolved model PartMC-MOSAIC. GLAD implements a Graph Network-based Simulator (GNS), a machine learning framework that has been used to simulate particle-based fluid dynamics models. In GLAD, each particle is represented as a node in a graph, and the evolution of the particle population over time is simulated through learned message passing. Here, we demonstrate our GNS approach on a simple aerosol system that includes condensation of sulfuric acid onto particles composed of sulfate, black carbon, organic carbon, and water. A graph with particles as nodes is constructed, and a graph neural network (GNN) is then trained using the model output from PartMC-MOSAIC. The trained GNN can then be used for simulating and predicting aerosol dynamics over time. Results demonstrate the framework's ability to accurately learn chemical dynamics and generalize across different scenarios, achieving efficient training and prediction times. We evaluate the performance across four scenarios, highlighting the framework's robustness and adaptability in modeling aerosol microphysics and chemistry.
aerosol chemistry dynamics↗
Dynamic Model Agnostic Reliability Evaluation of Machine-Learning Models Integrated in Instrumentation & Control Systems
In recent years, the field of machine learning (ML), specifically neural networks, has grown significantly and has spurred research in its applicability to digital instrumentation and control systems (DI&C). While ML models have shown promise in operational contexts, the trustworthiness of using such algorithms has not been adequately assessed. Failures of ML integrated systems are not well understood, and the lack of comprehensive risk modeling can degrade the trustworthiness in these systems. In recent reports by the National Institute for Standards and Technology (NIST) [1] and the Nuclear Regulatory Commission (NRC) [2], they indicate that trustworthiness in ML is a critical barrier and will play a vital role in the safe, accountable, and secure operation of intelligent systems. Thus, in this work, we demonstrate a dynamic model-agnostic method to quantify the relative reliability of AI/ML predictions by incorporating out-of-distribution (OOD) detection on the training dataset. It is well documented that most ML algorithms excel at interpolation (or near-interpolation) tasks but experience significant performance degradation at extrapolation. The method, referenced as the Laplacian distributed decay for reliability (LADDR), determines the difference between the operational and training datasets which can used to the relative reliability of AI/ML predictions. LADDR is then demonstrated on a feedforward neural network based digital twin used for the prediction of safety significant factors during a loss-of-flow transient. LADDR is used to demonstrate how training data can be used as evidence to support the relative reliability of ML/AI predictions enhancing the overall trustworthiness of the system.
46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
Predictability and empirical dynamics of fisheries time series in the North Pacific
Previous studies have documented a strong relationship between marine ecosystems and large-scale modes of sea surface height (SSH) and sea surface temperature (SST) variability in the North Pacific such as the Pacific Decadal Oscillation and the North Pacific Gyre Oscillation. In the central and western North Pacific along the Kuroshio-Oyashio Extension (KOE), the expression of these modes in SSH and SST is linked to the propagation of long oceanic Rossby waves, which extend the predictability of the climate system to ~3 years. Using a multivariate physical-biological linear inverse model (LIM) we explore the extent to which this physical predictability leads to multi-year prediction of dominant fishery indicators inferred from three datasets (i.e., estimated biomasses, landings, and catches). We find that despite the strong autocorrelation in the fish indicators, the LIM adds dynamical forecast skill beyond persistence up to 5-6 years. By performing a sensitivity analysis of the LIM forecast model, we find that two main factors are essential for extending the dynamical predictability of the fishery indicators beyond persistence. The first is the interaction of the fishery indicators with the SST/SSH of the North and tropical Pacific. The second is the empirical relationship among the fisheries time series. This latter component reflects stock-stock interactions as well as common technological and human socioeconomic factors that may influence multiple fisheries and are captured in the training of the LIM. These results suggest that empirical dynamical models and machine learning algorithms, such as the LIM, provide an alternative and promising approach for forecasting key ecological indicators beyond the skill of persistence.
60 APPLIED LIFE SCIENCES↗
Machine learning–driven multiscale modeling reveals lipid-dependent dynamics of RAS signaling proteins
Significance Here we present an unprecedented multiscale simulation platform that enables modeling, hypothesis generation, and discovery across biologically relevant length and time scales to predict mechanisms that can be tested experimentally. We demonstrate that our predictive simulation-experimental validation loop generates accurate insights into RAS-membrane biology. Evaluating over 100,000 correlated simulations, we show that RAS–lipid interactions are dynamic and evolving, resulting in: 1) a reordering and selection of lipid domains in realistic eight-lipid bilayers, 2) clustering of RAS into multimers correlating with specific lipid fingerprints, 3) changes in the orientation of the RAS G-domain impacting its ability to interact with effectors, and 4) demonstration that RAS–RAS G-domain interfaces are nonspecific in these putative signaling domains.
59 BASIC BIOLOGICAL SCIENCES↗
Learning Compact Physics-Aware Photocurrent Models Using Dynamic Mode Decomposition.
Abstract not provided.
Hanson, Joshua McKinley↗
Dynamic Model Agnostic Reliability Evaluation of Machine-Learning Models Integrated in Instrumentation & Control Systems
In recent years, the field of data-driven neural network-based machine learning (ML) algorithms has grown significantly and spurred research in its applicability to instrumentation and control systems. While they are promising in operational contexts, the trustworthiness of such algorithms is not adequately assessed. Failures of ML-integrated systems are poorly understood; the lack of comprehensive risk modeling can degrade the trustworthiness of these systems. In recent reports by the National Institute for Standards and Technology, trustworthiness in ML is a critical barrier to adoption and will play a vital role in intelligent systems' safe and accountable operation. Thus, in this work, we demonstrate a real-time model-agnostic method to evaluate the relative reliability of ML predictions by incorporating out-of-distribution detection on the training dataset. It is well documented that ML algorithms excel at interpolation (or near-interpolation) tasks but significantly degrade at extrapolation. This occurs when new samples are "far" from training samples. The method, referred to as the Laplacian distributed decay for reliability (LADDR), determines the difference between the operational and training datasets, which is used to calculate a prediction's relative reliability. LADDR is demonstrated on a feedforward neural network-based model used to predict safety significant factors during different loss-of-flow transients. LADDR is intended as a "data supervisor" and determines the appropriateness of well-trained ML models in the context of operational conditions. Ultimately, LADDR illustrates how training data can be used as evidence to support the trustworthiness of ML predictions when utilized for conventional interpolation tasks.
97 MATHEMATICS AND COMPUTING↗
Physics-Informed Active Learning With Simultaneous Weak-Form Latent Space Dynamics Identification
The parametric greedy latent space dynamics identification (gLaSDI) framework has demonstrated promising potential for accurate and efficient modeling of high-dimensional nonlinear physical systems. However, it remains challenging to handle noisy data. Here, to enhance robustness against noise, we incorporate the weak-form estimation of nonlinear dynamics (WENDy) into gLaSDI. In the proposed weak-form gLaSDI (WgLaSDI) framework, an autoencoder and WENDy are trained simultaneously to discover intrinsic nonlinear latent-space dynamics of high-dimensional data. Compared with the standard sparse identification of nonlinear dynamics (SINDy) employed in gLaSDI, WENDy enables variance reduction and robust latent space discovery, therefore leading to more accurate and efficient reduced-order modeling. Furthermore, the greedy physics-informed active learning in WgLaSDI enables adaptive sampling of optimal training data on the fly for enhanced modeling accuracy. The effectiveness of the proposed framework is demonstrated by modeling various nonlinear dynamical problems, including viscous and inviscid Burgers' equations, time-dependent radial advection, and the Vlasov equation for plasma physics. With data that contains 5%–10% Gaussian white noise, WgLaSDI outperforms gLaSDI by orders of magnitude, achieving 1%–7% relative errors. Compared with the high-fidelity models, WgLaSDI achieves 121 to 1779x speed-up.
97 MATHEMATICS AND COMPUTING↗
Model-Based Detection of Coordinated Attacks (DCA) in Distribution Systems
The fast-paced growth in digitization of smart grid components enhances system observability and remote-control capabilities through efficient communication. However, enhanced connectivity results in heightened system vulnerability towards cybersecurity risks in the cyber-physical power system. Coordinated cyber-attacks (CCA), when undetected, lead to system-wide impact in terms of large disturbances or widespread outages. Detecting CCA in the cyber layer is critical to thwart cyber-attacks in real-time before the attack impacts the physical system. The challenge of locating CCA stems from the complex grid dynamics, making it difficult to distinguish between normal operational variations and cyber-attack impact. CCA often employs multiple attack vectors targeting geographically distributed components, further complicating CCA identification. Existing research in intrusion detection is primarily focused on the transmission network and limited to detecting individual attacks. In this paper, a novel proactive DCA strategy is proposed for early detection of CCA by establishing correlations among distinct attack events through model-based reinforcement learning that utilizes abductive reasoning to conclude the attacker goal. The solution includes understanding the system model, learning the system dynamics, and correlating individual cyber-attacks to extract the attacker’s objective. The developed learning algorithm identifies the most probable attack path to reach the attacker’s objective by predicting the next attack steps. A DNP3-based cyber-physical co-simulation testbed is developed to test the proposed algorithm using the IEEE 13-node test feeder.
24 POWER TRANSMISSION AND DISTRIBUTION↗