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mminotaki/README.md

🎓 I'm a PhD student in Chemical Science and Technology at ICIQ, with a BSc in Physics and an M.Sc. in Materials Science and Technology.
🔬 My research focuses on machine learning and computational chemistry.
✨ I'm deeply interested in data science and its applications in scientific research.
🔍 Feel free to explore my repositories and projects!

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  1. mminotaki.github.io mminotaki.github.io Public

    HTML

  2. ml_dacs ml_dacs Public

    A machine learning workflow for assessing the stability of Dual-Atom Catalysts with respect to aggregation.

    Jupyter Notebook

  3. mace-surface-tutorials mace-surface-tutorials Public

    MACE tutorials for surface science and catalysis: training, active learning, architecture, and reaction barriers for CO/Cu(111)

    Jupyter Notebook 2

  4. materials-identifier materials-identifier Public

    Python framework for LLM-driven crystal structure identification and DFT input generation

    Jupyter Notebook

  5. mlips-roadmap mlips-roadmap Public

    A collection of tutorials, examples, and workflows for building Machine Learning Interatomic Potentials (MLIPs) using modern frameworks.

    Jupyter Notebook

  6. llm-notebooks llm-notebooks Public

    A notebook collection of transformer architectures and LLM fine-tuning techniques in PyTorch and HuggingFace.

    Jupyter Notebook