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1. gnn-crystal-prediction gnn-crystal-prediction Public

   GNNs for Crystals: Leverages the natural graph structure of crystals for accurate property prediction. Attention Mechanisms: Provides interpretability by highlighting important atomic interactions.…

   Python 1

2. Data-driven-material-science Data-driven-material-science Public

   Jupyter Notebook

3. material-informatics material-informatics Public

   Discovery of novel materials using ML

   Jupyter Notebook

4. ML-Based-Property-Prediction-of-Battery-Materials ML-Based-Property-Prediction-of-Battery-Materials Public

   This project aims to use ML to predict electronic, structural, and thermal properties of battery materials using publicly available datasets from the Materials Project, Nomad, and AFLOW.

5. janosh/matbench-discovery janosh/matbench-discovery Public

   An evaluation framework for machine learning models simulating high-throughput materials discovery.

   Python 138 30