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Meeting MS&T24: Materials Science & Technology
Symposium Machine Learning and Simulations
Presentation Title On Languaging a Simulation Engine
Author(s) Han Liu
On-Site Speaker (Planned) Han Liu
Abstract Scope Language model intelligence is revolutionizing the way we program materials simulations. However, the diversity of simulation scenarios renders it challenging to precisely transform human language into a tailored simulator. Here, using three functionalized types of language model, we propose a language-to-simulation (Lang2Sim) framework that enables interactive navigation on languaging a simulation engine. Unlike line-by-line coding of a target simulator, the language models interpret each simulator as an assembly of invariant tool function and its variant input-output pair, enabling precise Lang2Sim by rationalizing the tool categorization, customizing its input-output combinations, and distilling the simulator input into executable format. Importantly, each type of language model features a distinct processing of chat history to best balance its memory limit and information completeness, thus leveraging the model intelligence to unstructured nature of human request. Overall, this work establishes language model as an intelligent platform to unlock the era of languaging a simulation engine.

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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