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SantiagoMorandi/README.md
  • 👋 Hi, I’m @SantiagoMorandi, chemical engineer and postdoc at the Institute of Chemical Research of Catalonia (ICIQ, Spain) in the research group of Prof. Núria López.
  • 👀 I’m interested in heterogeneous catalysis (atomic-scale simulations, microkinetic modeling, transport phenomena), process engineering (Reactor design and process control), and Machine Learning.
  • 🌱 My research focuses on the implementation of ML models (Graph neural networks and LLMs) in the field of atomistic modeling, and in the automated generation of chemical reaction networks.
  • 💞️ I’m looking to collaborate on chemistry- and ML-related problems!
  • 📫 Contact me by sending an email to [email protected]

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  1. LopezGroup-ICIQ/care LopezGroup-ICIQ/care Public

    Automated creation and manipulation of chemical reaction networks (CRNs) in heterogeneous catalysis, powered by state-of-the-art ML evaluators and Julia-solvers for microkinetic modelling.

    Python 83 14

  2. LopezGroup-ICIQ/gamenet_uq LopezGroup-ICIQ/gamenet_uq Public

    Repo of GAME-Net-UQ, a graph neural network with uncertainty quantification for predicting the DFT energy of adsorbed intermediates and transition states on monometallic surfaces.

    Python 18

  3. LopezGroup-ICIQ/amuse LopezGroup-ICIQ/amuse Public

    Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions

    HTML 24 6