├── .gitignore ├── LICENSE ├── README.md ├── analytics.ipynb ├── custom_dataset.py ├── data ├── only_example_data.csv └── solubility-dataset-test.csv ├── descriptor-based-model.ipynb ├── example molecules.png ├── hyperparameters search.ipynb ├── model training and evaluation.ipynb ├── model.py ├── params_tuning.png ├── trainer.py └── utils.py /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rnepal2/Solubility-Prediction-with-Graph-Neural-Networks/HEAD/.gitignore -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rnepal2/Solubility-Prediction-with-Graph-Neural-Networks/HEAD/LICENSE -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rnepal2/Solubility-Prediction-with-Graph-Neural-Networks/HEAD/README.md -------------------------------------------------------------------------------- /analytics.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rnepal2/Solubility-Prediction-with-Graph-Neural-Networks/HEAD/analytics.ipynb -------------------------------------------------------------------------------- /custom_dataset.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rnepal2/Solubility-Prediction-with-Graph-Neural-Networks/HEAD/custom_dataset.py -------------------------------------------------------------------------------- /data/only_example_data.csv: -------------------------------------------------------------------------------- 1 | 2 | -------------------------------------------------------------------------------- /data/solubility-dataset-test.csv: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rnepal2/Solubility-Prediction-with-Graph-Neural-Networks/HEAD/data/solubility-dataset-test.csv -------------------------------------------------------------------------------- /descriptor-based-model.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rnepal2/Solubility-Prediction-with-Graph-Neural-Networks/HEAD/descriptor-based-model.ipynb -------------------------------------------------------------------------------- /example molecules.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rnepal2/Solubility-Prediction-with-Graph-Neural-Networks/HEAD/example molecules.png -------------------------------------------------------------------------------- /hyperparameters search.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rnepal2/Solubility-Prediction-with-Graph-Neural-Networks/HEAD/hyperparameters search.ipynb -------------------------------------------------------------------------------- /model training and evaluation.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rnepal2/Solubility-Prediction-with-Graph-Neural-Networks/HEAD/model training and evaluation.ipynb -------------------------------------------------------------------------------- /model.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rnepal2/Solubility-Prediction-with-Graph-Neural-Networks/HEAD/model.py -------------------------------------------------------------------------------- /params_tuning.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rnepal2/Solubility-Prediction-with-Graph-Neural-Networks/HEAD/params_tuning.png -------------------------------------------------------------------------------- /trainer.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rnepal2/Solubility-Prediction-with-Graph-Neural-Networks/HEAD/trainer.py -------------------------------------------------------------------------------- /utils.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rnepal2/Solubility-Prediction-with-Graph-Neural-Networks/HEAD/utils.py --------------------------------------------------------------------------------