This is for the paper "Accelerating Discovery of Polyimides with Intrinsic Microporosity for Membrane-Based Gas Separation: Synergizing Physics-Informed Performance Metrics and Active Learning"
https://onlinelibrary.wiley.com/doi/full/10.1002/adfm.202314683
requirements:
- torch_verson: 1.10.2
- torch.cuda.version: 11.3
- rdkit_version: 2021.09.4
- torch_geometric_version: 2.0.3
- Python 3.9.10