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Meeting MS&T24: Materials Science & Technology
Symposium Machine Learning and Simulations
Presentation Title Machine Learning in Nuclear Waste Glass Formulation and Property Model Development
Author(s) Xiaonan Lu, John Vienna
On-Site Speaker (Planned) Xiaonan Lu
Abstract Scope The US Department of Energy manages Hanford Site's nuclear waste, processing it into low-activity waste (LAW) and high-level waste fractions through vitrification methods. Waste vitrification has been practiced worldwide as the preferred method of treating highly radioactive nuclear wastes. Previously, algorithms for LAW glass formulation were developed using traditional methods such as partial quadratic mixture models. Since machine learning (ML) has been successfully used to model glass properties, this work reviews the integration of ML in nuclear waste immobilization, including efforts on database management, model development, uncertainty qualification, and glass formulation. Compared to the previous framework, ML-based optimization methods, as demonstrated in proof-of-principle studies, offer improved LAW glass designs and a streamlined approach to generation of optimally designed data and near real-time updates. Moreover, the review highlights advancements in the glass optimization framework and available tools with examples. Finally, it discusses prospects for glass property model development and formulation strategies.

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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