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Meeting MS&T24: Materials Science & Technology
Symposium Machine Learning and Simulations
Presentation Title Multi-Fidelity Gaussian Process Models for Time-Series Outputs
Author(s) Aditya Venkatraman, Ryan Michael Katona, David Montes de Oca Zapiain, Philip Noell
On-Site Speaker (Planned) Aditya Venkatraman
Abstract Scope We present a multi-fidelity Gaussian Process Regression method to emulate time-series outputs from a hierarchy of complex physics-based models. Our aim is to create an accurate emulator of the highest-fidelity model while minimizing computational costs, especially for the highest fidelity model. Initially, we establish a GPR model to emulate responses from the lowest-fidelity model. The predicted low-fidelity responses are treated as additional input features for higher-fidelity models. Taylor-series approximations, obtained through automatic differentiation, are used to propagate predictions and uncertainties across hierarchies and time. We employ Active Learning techniques using predictive standard deviation to enhance accuracy while minimizing high-fidelity simulation runs. We demonstrate the efficacy of our framework using a hierarchy of five electrochemical models for corrosion, by accurately predicting the cathodic current evolution of corroding galvanic couples. This versatile formulation shows promise for Bayesian calibration, surrogate-based optimization, and model fusion in diverse engineering disciplines.

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

A Machine Learning Approach to Predict Solute Segregation Energy in Ni Grain Boundaries
A Machine Learning Based Computational Method for Accurate Prediction of Equilibrium Cation Distribution in Complex Spinel Oxides
Assessing GPR Models for Steel Hardness Prediction in Production Environments
Decoding the Structural Genome of Silicate Glasses
EBSD Geometry Calibration Through SE(3) Lie Group Optimization
End-To-End Differentiability and Tensor Processing Unit (TPU) Computing to Accelerate Materials’ Inverse Design
Estimation of Thermal Hysteresis in Zirconia Using Machine Learning Molecular Dynamics and Transition State Modelling
Forecasting Nutrient Flows Using Terrain Elevation-Aware Spatial-Temporal Graph Neural Networks
Forward Prediction and Inverse Design of Additively Manufacturable Alloys via Autoregressive Language Models
Generation of Machine Learning Interatomic Potentials for Boron Carbide with Comparison to the Analytic Angular Dependent Potential
Graph Neural Networks for Rapid Continuum Damage Modeling of Semi-Crystalline Polymers
Machine Learning in Nuclear Waste Glass Formulation and Property Model Development
Multi-Fidelity Gaussian Process Models for Time-Series Outputs
New Machine–Learning Interatomic Potentials (MLIPs) for Si-C-O-H Compounds Enabling Atomistic Simulations of Complex Chemical Transformations
On Languaging a Simulation Engine
Predicting the Dynamics of Atoms in Liquids by a Surrogate Machine-Learned Simulator
Understanding Grain-Boundary Structure Using Strain Functional Descriptors and Unsupervised Machine Learning

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