HS-GNN Predictor

This work is the official implementation for the following paper:

Prediction of Carbon Nanostructure Mechanical Properties and Role of Defects Using Machine Learning

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Requirements

• python >= 3.8
• pytorch == 1.12.1+cu113
• dgl == 0.9.0+cu113
• torch-geometric == 2.1.0
• networkx == ? (seems there is a version conflict with scipy sparse)