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their chemical structure and composition through structure–processing–property correlation analysis and model-based optimization of processing parameters. Leveraging these methods, we will demonstrate
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such as VASP, Quantum ESPRESSO, LAMMPS, GROMACS. • Machine-learned interatomic potentials. • Structure-property prediction using GNNs. • LLM fine-tuning and prompt engineering (e.g., HuggingFace, OpenAI
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