Multi-scale Hypergraph Neural Network for Chemical Reaction Prediction

Environment

Required dependencies and versions:

• torch==1.13.1+cu116
• pyg_lib==0.2.0
• torch_scatter==2.1.1
• torch_sparse==0.6.17
• torch_cluster==1.6.1
• torch_spline_conv==1.2.2
• torch_geometric==2.4.0
• sklearn==1.3.2
• rdkit==2023.9.5
• numpy==1.21.2

Training

For reaction recovery task, run this command:

bash reaction_recovery.sh

For product prediction task, run this command:

bash product_prediction.sh