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Meeting MS&T24: Materials Science & Technology
Symposium Machine Learning and Simulations
Presentation Title Forward Prediction and Inverse Design of Additively Manufacturable Alloys via Autoregressive Language Models
Author(s) Bo Ni, Benjamin Glaser, S. Mohadeseh Taheri-Mousavi
On-Site Speaker (Planned) Bo Ni
Abstract Scope The rapid progress in additive manufacturing of alloys brings opportunities in controlling microstructures and geometry, thus unlocking unprecedent performances. However, to fully access such potential, efficient models for navigating the tremendous design space of alloy compositions and processing conditions are of great research interest. Here, we propose AlloyGPT, an autoregressive alloy language model, to learn the composition-structure-property relationship and generate novel design for additively manufacturable alloys. Specifically, we develop efficient grammar to convert knowledge-rich alloy datasets into readable language records for both forward prediction and inverse design tasks. Then, we construct a generative pre-trained transformer (GPT) model to master this alloy language through auto regression. After training, our AlloyGPT can handle both prediction and design tasks simultaneously, and continuously learn about other alloy systems. Our alloy language model presents a novel way of integrating comprehensive knowledge of materials science and is expected to be valuable for accelerating alloy design.

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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