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1. deepKNet deepKNet Public

   PointNet-based 3D deep learning model designed for decoding the structure-property relationship for generic crystalline materials.

   Python 10 2

2. DrugAI_MolGen DrugAI_MolGen Public

   Currently only open-source a scaffold of the drug lead molecule generator using small LSTM network. More code will be released once we publish our work.

   Python 1 1

3. GCN_dev GCN_dev Public

   Graph convolutional neural network (GCN) for molecular and solid-state materials property predictions.

   Python 2

4. BAGEL_dev BAGEL_dev Public

   BAGEL, an open-access quantum chemistry simulation package. Highly efficient parallel C++ implementation for large molecular systems.

   C++

5. Symbolic_Regression_GP Symbolic_Regression_GP Public

   Some applications of genetic programming-based symbolic regression (GPSR) in materials science.

   Jupyter Notebook 1

6. MLlib MLlib Public

   Machine learning regression and classification model templates on multiple platforms including PyTorch, scikit-learn, and Spark MLLib.

   Python 1