├── .gitignore ├── .vscode └── launch.json ├── README.md ├── assets └── gtmgc_overview.png ├── checkpoints └── .gitignore ├── data ├── __init__.py ├── process_molecule3d_sdf.py └── utils.py ├── environment.yaml ├── evaluate.py ├── experiments ├── conformer_prediction │ ├── Gnn_for_conformer_prediction.py │ ├── Gnn_for_conformer_prediction.sh │ ├── Gps_for_conformer_prediction.py │ ├── Gps_for_conformer_prediction.sh │ ├── gtmgc_for_conformer_prediction.py │ └── gtmgc_for_conformer_prediction.sh ├── graph_regression │ ├── gtmgc_for_graph_regression.py │ └── gtmgc_for_graph_regression.sh └── tokenizer_training │ ├── mol_bert_tokenizer_training.py │ └── mol_bert_tokenizer_training.sh ├── models ├── __init__.py ├── gnn │ ├── __init__.py │ ├── collating_gnn.py │ ├── configuration_gnn.py │ └── modeling_gnn.py ├── gps │ ├── __init__.py │ ├── collating_gps.py │ ├── configuration_gps.py │ └── modeling_gps.py ├── gtmgc │ ├── __init__.py │ ├── collating_gtmgc.py │ ├── configuration_gtmgc.py │ └── modeling_gtmgc.py ├── modules │ ├── __init__.py │ ├── attention.py │ ├── embedding.py │ ├── gnn.py │ ├── module.py │ ├── multi_head.py │ ├── output.py │ ├── task_head.py │ └── utils.py └── mole_bert_tokenizer │ ├── __init__.py │ ├── collating_for_mole_bert_tokenizer.py │ ├── configuration_mole_bert_tokenizer.py │ └── modeling_mole_bert_tokenizer.py ├── molecule3d ├── __init__.py ├── molecule3d.py ├── qm9.py └── utils.py ├── prediction_demo.ipynb ├── results └── .gitignore └── tokenize_mole.py /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Rich-XGK/GTMGC/HEAD/.gitignore -------------------------------------------------------------------------------- /.vscode/launch.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Rich-XGK/GTMGC/HEAD/.vscode/launch.json -------------------------------------------------------------------------------- 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